 1.0 Version
**************************************************
     The number of configurations
--------------------------------------------------
        735
**************************************************
     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
--------------------------------------------------
       163    95   651
**************************************************
     Basis set for Sr
--------------------------------------------------
          1      5
         84      4
         26      8
         44      6
        444      4
         17      5
        241      8
         15      4
         20      7
        434      1
         16      2
        543      1
         20      6
        446      4
         49      5
         20      4
         29      8
         39      6
         43      5
         18      8
         19      1
         47      6
         19      3
         23      3
        163      6
         29      6
         39      4
         21      2
         39      3
         34      8
         23      1
         22      5
        124      1
         21      8
         26      2
        500      5
         25      7
         25      6
        341      7
         25      4
         29      3
         29      2
         29      1
         27      5
        121      6
         34      7
         34      6
         34      5
         38      3
        119      3
         34      2
         34      1
         37      6
        118      3
         32      4
         31      7
         41      5
         45      6
         46      3
         48      5
         58      4
         59      4
         62      2
        281      7
         64      2
         82      4
        299      8
         87      5
         88      5
         90      5
         99      5
         93      5
         98      5
         97      5
        106      4
        619      8
        109      4
        120      6
        125      1
        160      6
        170      2
        171      2
        174      2
        454      6
        202      1
        664      2
        204      1
        214      8
        538      1
        216      8
        228      6
        232      6
        231      6
        240      8
        249      4
        250      4
        252      4
        256      1
        257      1
        279      7
        280      7
        288      6
        289      6
        292      6
        340      7
        295      3
        296      3
        297      8
        298      8
        301      3
        301      6
        305      6
        304      6
        303      3
        304      3
        311      7
        312      7
        313      7
        331      7
        332      7
        337      7
        338      7
        347      7
        348      7
        427      1
        430      6
        502      5
        501      5
        437      1
        441      4
        442      4
        445      4
        455      6
        459      4
        499      5
        521      8
        522      8
        525      6
        526      6
        527      6
        532      1
        533      1
        535      1
        537      1
        541      1
        542      1
        564      3
        565      3
        568      3
        567      3
        607      3
        608      3
        609      3
        616      8
        617      8
        618      8
        633      3
        634      3
        662      2
        663      2
        704      5
        705      5
        725      3
**************************************************
     Basis set for Ru
--------------------------------------------------
        169     13
        729     13
        194     13
         29     15
         16     14
        317     15
         14     12
         23     16
         32      9
        184     12
         16     10
        127     16
         34     14
         23     14
         20     13
         23     13
         26     13
         20     10
         18     16
         19      9
         23     11
         19     11
         19     12
         19     14
         19     15
         29     12
         23      9
        439     11
         26      9
         22     12
         25     15
         31     14
         21     15
        304      9
         34     12
         25     12
         25     10
         34     10
         28     14
         34      9
        583      9
         52      9
         54     15
         53     13
         53     15
         54      9
         54     13
         72      9
         77     14
         78     14
        100     14
        101     14
        136     11
        137     11
        168     13
        178     11
        179     10
        179     11
        180     10
        181     10
        185     12
        187     12
        192     13
        193     13
        213     12
        268     16
        301      9
        302      9
        303      9
        315     15
        316     15
        331     14
        332     14
        333     14
        334     14
        356     14
        364     13
        365     13
        367     15
        368     15
        370     15
        371     15
        414     16
        415     16
        438     11
        440     11
        553     16
        580      9
        581      9
        582      9
        649     15
        650     15
        684     14
        728     13
        730     13
**************************************************
     Basis set for O 
--------------------------------------------------
        714     38
        239     35
        363     37
        179     23
        139     21
        729     37
         16     36
         29     40
        617     19
         23     40
         39     38
        498     33
         20     39
         39     36
        414     36
         39     35
         93     34
        154     21
        274     30
         14     24
         39     32
        204     17
        469     22
         29     39
        429     32
        134     30
        479     23
         20     36
        594     37
        194     40
        248     28
         79     30
        324     33
         20     34
        389     34
        449     20
         17     21
         29     38
        419     39
         29     37
         20     29
         23     31
         23     30
         39     31
        629     32
         29     36
         23     27
         18     18
         20     23
         20     22
        269     26
        549     39
         20     19
         23     24
        374     26
         18     26
         26     34
         39     30
         19     40
         18     31
         19     38
         61     28
        114     31
         43     35
         19     32
        724     20
         19     30
        654     33
         19     27
         19     17
        404     34
         19     25
         19     20
         41     36
        349     26
         40     35
         23     18
        494     21
        604     33
        628     35
        354     30
         26     32
        519     21
        278     30
        514     26
         39     26
        653     33
        409     36
        346     25
         21     37
        287     17
         21     33
        229     18
         21     35
         26     28
        304     21
         29     33
         29     32
         26     25
        319     25
        524     23
        309     29
         26     20
         26     19
        339     25
         26     17
        509     31
         25     38
         25     36
         25     35
         29     30
         29     29
         25     26
        338     25
         29     28
         29     27
         29     26
         89     34
         34     40
         29     23
         29     22
         29     21
         39     24
         69     19
        138     26
        194     37
         34     39
         34     38
         34     37
        159     17
         39     22
         34     36
         39     21
         30     24
         34     34
         34     33
         34     32
        144     28
         34     30
         34     29
         34     28
         34     27
         34     26
         31     17
         31     18
         31     19
        709     37
         34     25
         34     24
         34     23
         31     25
         34     22
        219     32
         34     20
         34     19
         34     18
         34     17
         33     35
        518     26
        247     28
         32     31
        184     36
         32     21
         39     20
         81     34
         86     19
         38     18
         50     34
         55     22
        453     29
         57     22
        589     29
         65     36
         66     36
         67     40
         68     40
         70     19
         71     20
         74     20
        554     30
         75     27
         76     25
        209     20
         76     30
         79     27
         79     25
        504     27
         80     34
        669     36
         91     27
         92     34
        102     34
        103     34
        569     35
        105     35
        110     35
        684     32
        154     19
        113     35
        117     31
        116     31
        122     23
        123     23
        126     26
        129     26
        128     26
        130     38
        131     38
        132     30
        135     21
        135     23
        404     32
        136     23
        137     21
        484     40
        141     21
        142     23
        143     23
        145     28
        146     28
        149     28
        148     28
        150     36
        151     36
        152     21
        379     21
        155     34
        156     40
        157     17
        474     37
        164     22
        165     32
        166     32
        167     27
        168     27
        169     27
        175     23
        674     30
        177     23
        178     22
        179     18
        180     18
        180     22
        182     30
        183     30
        185     36
        189     36
        188     36
        190     40
        191     40
        193     37
        193     40
        195     39
        563     32
        197     39
        198     23
        199     23
        200     23
        201     23
        205     35
        206     35
        207     35
        208     20
        210     35
        703     35
        212     35
        217     32
        218     32
        220     18
        221     19
        224     19
        222     38
        223     19
        223     38
        225     30
        226     30
        227     34
        228     34
        231     20
        233     20
        234     20
        234     21
        235     20
        235     21
        236     20
        237     20
        238     35
        242     31
        264     29
        244     31
        245     31
        246     22
        253     25
        639     29
        255     25
        258     25
        259     25
        260     17
        261     17
        262     25
        263     25
        265     27
        266     31
        267     26
        268     26
        270     30
        271     30
        272     30
        273     30
        275     30
        276     30
        277     30
        282     37
        283     29
        284     29
        285     17
        286     17
        293     26
        294     26
        300     31
        301     31
        302     21
        659     32
        305     21
        306     19
        307     19
        308     19
        310     29
        314     25
        315     25
        316     25
        316     33
        317     29
        317     33
        318     33
        320     25
        321     19
        322     19
        323     19
        329     19
        325     19
        325     33
        326     19
        326     32
        327     27
        327     32
        328     32
        330     32
        331     32
        334     39
        332     39
        334     32
        333     39
        335     20
        336     20
        344     32
        344     25
        342     25
        343     25
        343     32
        345     25
        345     32
        350     26
        559     38
        352     26
        353     30
        355     25
        356     25
        357     25
        358     28
        359     28
        360     32
        361     32
        362     37
        366     40
        369     35
        370     35
        371     35
        372     26
        373     26
        375     20
        579     40
        376     26
        377     20
        378     20
        380     21
        381     21
        384     21
        383     21
        385     17
        386     17
        387     17
        388     22
        390     23
        391     23
        392     23
        393     22
        394     34
        399     36
        399     32
        397     34
        398     34
        400     32
        400     36
        401     34
        402     32
        402     34
        403     32
        403     34
        405     32
        406     32
        407     36
        408     36
        410     36
        411     36
        412     36
        413     36
        415     36
        416     39
        417     39
        418     39
        420     17
        421     40
        422     40
        423     40
        424     32
        425     32
        426     32
        428     32
        431     40
        432     40
        433     40
        436     40
        447     20
        448     20
        450     20
        451     29
        452     29
        456     24
        457     24
        458     24
        460     22
        461     22
        464     22
        463     22
        465     34
        466     34
        467     34
        468     34
        470     40
        471     40
        472     37
        473     37
        474     31
        475     31
        476     31
        477     31
        478     31
        480     23
        481     23
        482     36
        483     36
        485     40
        486     22
        487     22
        488     22
        489     27
        490     27
        491     21
        492     21
        493     21
        495     21
        496     29
        497     33
        503     27
        505     28
        506     28
        507     31
        508     31
        510     31
        511     31
        512     40
        513     20
        513     40
        515     26
        516     40
        517     26
        517     40
        520     21
        523     23
        528     25
        529     25
        530     25
        531     25
        539     37
        540     37
        544     39
        545     39
        546     39
        547     39
        548     39
        550     30
        551     30
        552     30
        553     30
        555     31
        556     31
        557     38
        558     38
        560     34
        561     34
        562     32
        570     35
        571     35
        572     23
        573     23
        574     23
        575     34
        576     34
        577     34
        578     17
        578     34
        580     40
        581     40
        582     40
        583     40
        584     20
        585     20
        586     29
        587     29
        588     29
        590     29
        591     29
        592     29
        593     37
        595     29
        596     29
        597     29
        598     29
        599     29
        600     29
        601     29
        602     29
        603     29
        603     37
        605     33
        606     33
        610     23
        611     23
        612     31
        613     24
        614     24
        615     23
        620     28
        621     28
        622     28
        623     28
        624     33
        625     33
        626     35
        627     35
        630     32
        631     28
        632     28
        632     39
        635     19
        636     19
        637     33
        638     33
        640     29
        641     20
        642     20
        643     25
        644     25
        645     33
        646     33
        647     33
        648     33
        649     33
        650     33
        651     33
        652     33
        653     23
        655     33
        656     32
        657     32
        658     32
        660     22
        661     22
        665     36
        666     17
        667     17
        668     36
        670     36
        671     36
        672     36
        673     30
        675     30
        676     30
        677     30
        678     32
        679     32
        680     32
        681     32
        682     32
        683     32
        685     32
        686     32
        687     27
        688     37
        689     37
        690     17
        691     17
        692     26
        693     26
        694     26
        695     30
        696     30
        697     20
        698     20
        699     30
        700     33
        701     33
        702     25
        703     25
        706     27
        707     27
        708     27
        710     37
        711     31
        711     37
        712     38
        713     38
        715     27
        716     27
        717     27
        718     27
        719     31
        720     31
        721     31
        722     20
        723     20
        726     37
        727     37
        728     37
        730     37
        731     38
        732     24
        733     24
        734     24
        735     24
**************************************************
     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)
--------------------------------------------------
  -279.833938652664     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -9.592467776415715E-002  5.339977173722224E-005  2.488986683706653E-002
 -9.635702105144178E-002 -4.597300709114455E-005  2.485492205451821E-002
  9.636403720182209E-002  4.478640329846662E-005 -2.486301539769589E-002
  9.591797058039098E-002 -4.994206448361134E-005 -2.489009708436605E-002
  2.496670390024581E-003 -5.899798984042706E-005  9.339086507687082E-002
  3.002154456774424E-003  3.156544222870875E-005  9.357237702430797E-002
 -2.994974896666617E-003 -4.976813596247809E-005 -9.355940792019514E-002
 -2.502307235986832E-003  7.173898829899712E-005 -9.339656979924815E-002
 -1.410017537282681E-005 -4.631151299094372E-006 -1.438942542171176E-005
  8.631170589648823E-006 -2.652992705343767E-006  9.047443230878676E-006
  1.038587627011733E-005 -1.454283561245584E-007 -1.111909790557941E-005
 -7.857970954129018E-006 -1.774151542092245E-005  1.881037997784785E-005
 -2.995135317896907E-005  5.174692405851046E-006 -6.673614198216043E-006
  2.932227427549935E-005  4.541763934274058E-006 -9.264892194929654E-006
  1.958354592433010E-005 -1.135852131633641E-006  1.334325973924340E-005
 -2.251031624065797E-005  1.019303955405774E-005  2.780517616479093E-006
  7.227629820395244E-002 -4.927288463507911E-002 -0.323396169614222     
  7.149158949969184E-002 -4.869595313898135E-002 -0.325705787119481     
 -7.149477584267488E-002  4.869591751384986E-002  0.325709687367122     
 -7.228203045730257E-002  4.927652802334517E-002  0.323387675875592     
  0.326050099491982       2.343279142085292E-002 -4.969841169704789E-002
  0.328432912032854       2.372223467574918E-002 -5.012649923278494E-002
 -0.326045025759306      -2.343740631111617E-002  4.970968697688648E-002
 -0.328431394922958      -2.372376952138259E-002  5.012131352436625E-002
 -7.182874584916310E-002 -4.899998359102373E-002  0.325728004614862     
 -7.201985016621776E-002 -4.905218034631147E-002  0.323325073394476     
  7.202517589007196E-002  4.905113824078053E-002 -0.323326233279352     
  7.181306507621382E-002  4.899831750330091E-002 -0.325733821216244     
 -0.327089285316648       2.347525484143468E-002  4.970966254046336E-002
 -0.327097807144314       2.371990921461280E-002  5.013958140460328E-002
  0.327096506154187      -2.346626029034752E-002 -4.970143875245767E-002
  0.327090314584804      -2.372591971587363E-002 -5.014869570882758E-002
  0.269452289270564       4.668001779405329E-004 -0.225809821336186     
  0.270226146696496      -3.328839766435839E-004 -0.226556963668067     
 -0.269456667616738      -4.676988206333871E-004  0.225812702018774     
 -0.270218077667239       3.369312745634593E-004  0.226557128399731     
  0.201899154216415       5.270292216227431E-004 -0.272806595450218     
  0.201705713916405      -5.963284161899637E-004 -0.272836904523158     
 -0.201708662475589       5.945126117709639E-004  0.272830589260362     
 -0.201887012008810      -5.267442823583175E-004  0.272804701176957     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -58.6621236513574       -98.1405110514091       -72.9161487435477     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -1.113982558091016E-003 -1.967360076017920E-003 -0.953294918619106     
**************************************************
     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.)
--------------------------------------------------
   7.88496795546518       5.894423249895317E-004  2.920602897807629E-004
  0.000000000000000E+000   8.00951428209424       4.457303353303439E-005
  0.000000000000000E+000  0.000000000000000E+000   7.93643430215044     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.78695041215357        2.00294512569490        5.86328409052925     
   1.84406872160440        2.00229285290607        1.89522735966812     
   6.04097529904165        6.00744056384512        6.04148906140647     
   2.09934761439651        6.00762589752059        2.07476411470067     
   2.05896266278688        6.00699442255837        6.08037392427164     
   6.00287440254941        6.00752492036169        2.11173850474902     
   1.88295661550948        2.00317969331044        5.82551747230833     
   5.82474768163604        2.00244355116053        1.85649247114229     
   3.94210278726057       5.064137958528713E-004   3.96800691346831     
  2.391134025173882E-008  2.863159411823651E-004  1.952849801181922E-005
   7.88477450377903        8.01005508044388        3.96886774723233     
   3.94244584178772       6.365577599444946E-004   7.93643651397565     
   3.94235725123447        4.00462134845846        3.96825783402276     
   7.88457751895786        4.00488518531852        7.93577131073123     
   7.88450638807215        4.00505744946523        3.96793844416937     
   3.94238214547935        4.00520454023109        7.93600548928881     
   3.68251386953365       0.261990783040440        5.98596931974908     
   7.62341238831265       0.262588896198741        2.01739080107368     
  0.262471801763548        7.74929038333781        5.91997589799820     
   4.20580860434941        7.75008764841528        1.95313201626586     
   5.88064774423394        7.74796061157425        4.23215244224302     
   1.93889700727752        7.75069427024994       0.261826450375701     
   2.00406940927309       0.259987618727436        3.70538798902328     
   5.94887734051128       0.263330840596339        7.67583260525927     
  0.258839701406283        4.26289116115578        5.91872020897269     
   4.20447187279677        4.26478120637649        1.95086194593541     
   3.67973034428755        3.74381513867005        5.98572933684467     
   7.62462986798175        3.74622933527332        2.01644308849872     
   2.00338367112055        3.74357507801277        3.70644043055196     
   5.94477177419276        3.74410329004184        7.67385139868874     
   5.88116475874101        4.26615952684675        4.23218477688920     
   1.94061960057182        4.26514143147998       0.260582986139677     
   7.64300548380350        2.00224572869209        4.25991915711403     
   3.69969318547287        2.00150834703627       0.292086540034516     
  0.241598087099364        6.00991058563586        3.67616837028401     
   4.18444914428302        6.00887853128634        7.64415686307060     
   3.65382646275429        6.00716510909626        4.21122411547532     
   7.59633739685727        6.00897702932979       0.243687006081117     
  0.290527943229162        2.00371025431036        7.69230729396280     
   4.23228654397106        2.00354526729311        3.72631957455211     
==================================================
     Total energy (eV)
--------------------------------------------------
  -279.837053793617     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -9.521803614458894E-002  7.371980279751032E-004  2.425993259586434E-002
 -9.874224143948099E-002  2.297429950107387E-003  2.335749717205331E-002
  9.448664295294930E-002  2.134730437103721E-004 -2.465184653404160E-002
  9.202305821983801E-002 -3.124491636501017E-003 -3.569711840715463E-002
  6.558691454324910E-003 -3.942120969660586E-003  9.068769292803444E-002
  4.751992255871482E-003 -1.893405997924006E-004  9.444491532794644E-002
 -3.941241561949134E-003 -4.027720819632894E-003 -9.587323080894135E-002
 -4.350568010474284E-003  3.751081691760513E-003 -9.275913921019818E-002
  1.715481902655562E-002 -5.165845003313619E-003  1.989452667903045E-002
  1.776022969499289E-002  6.718403226565061E-003  2.452778275988806E-003
 -2.278958352464581E-003  8.605193083835195E-003 -5.992240198541839E-003
  1.275742946968040E-002  1.867391708876752E-004  1.273660238208967E-002
  3.942291964466270E-003  1.114261287059071E-002  4.569627533471704E-003
  1.428801045121719E-002  1.372440207767847E-002  1.223136305274250E-002
  3.479743069623959E-003  8.164040700754615E-003  3.530307858203951E-003
  5.360164158635237E-004 -7.181852952543398E-003  8.475066301610303E-003
  6.903444274039099E-002 -5.472961733910475E-002 -0.331114911564031     
  7.927337583828137E-002 -5.601710116299120E-002 -0.321728888269147     
 -8.103832366200039E-002  5.113336007090875E-002  0.318979858039683     
 -8.619943268436396E-002  4.983655661791148E-002  0.297050690813162     
  0.334678435682896       3.755803541147978E-002 -5.443359968624731E-002
  0.332555911485988       1.366808148335068E-002 -3.732270535563681E-002
 -0.331795572322077      -2.150859198889021E-002  4.906800940933723E-002
 -0.365429735839766      -3.276304881202446E-002  4.069792487837082E-002
 -5.962768099777435E-002 -3.181800344673560E-002  0.324008171518838     
 -7.748699349699981E-002 -4.736561332658672E-002  0.327872773161804     
  8.499263746972595E-002  5.913113452488723E-002 -0.331726069060877     
  6.736359750716815E-002  4.407832874232865E-002 -0.316820245764997     
 -0.319456266438154       3.072445008508625E-002  4.482307185549534E-002
 -0.299285577230157       3.057562982735210E-002  5.122567157800299E-002
  0.317836289582745      -3.013255439397256E-002 -5.889608817038407E-002
  0.287137561660382      -1.633637992990141E-002 -3.827764286442070E-002
  0.268019023710912       1.181068616182946E-002 -0.225845266636705     
  0.275573006824530       2.238357410391463E-002 -0.225212691688235     
 -0.267183874292836      -3.828873496982695E-002  0.228170392541440     
 -0.268056603835999      -2.034460035346432E-002  0.228893108012921     
  0.188550608903572       4.467716680075937E-003 -0.264651110262540     
  0.195537747824683      -1.408230720482698E-002 -0.275559140824913     
 -0.205644686720034      -9.900044101969823E-003  0.279377077912470     
 -0.197662878156144      -1.410210902032622E-002  0.264389358366248     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -58.5935609862625       -98.3659179386129       -72.9080649537822     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.125658174814847       0.115758184101611       -1.06874585748620     
**************************************************
     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.)
--------------------------------------------------
   7.88493604667136       1.172569606573729E-003  6.148208070172626E-004
  3.423376211613696E-018   8.00892853342454       9.910427911299455E-005
  0.000000000000000E+000 -6.773240224574261E-016   7.93637719111911     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.78704791193560        2.00336692700041        5.86355257895838     
   1.84376871490726        2.00209493357954        1.89566659425429     
   6.04130165589829        6.00731482212787        6.04131342301440     
   2.10055828363900        6.00766543924891        2.07609370846124     
   2.05794364905640        6.00640606018887        6.08065158762619     
   6.00323576061706        6.00746558747357        2.11166051392372     
   1.88340042623539        2.00381243571923        5.82638601069542     
   5.82449137850915        2.00234979577618        1.85662005463594     
   3.94170031364711       1.010958220350055E-003   3.96777354067529     
   7.88492602373914       1.725695524285828E-003  6.433031478424942E-004
   7.88455828245987        8.01002791284139        3.96951168363948     
   3.94240435321028       1.275726362635392E-003   7.93640356387764     
   3.94220592000768        4.00420308657611        3.96829763735141     
   7.88413492919992        4.00472315806300        7.93508827895616     
   7.88403080565481        4.00504653890222        3.96768285367492     
   3.94230177893460        4.00534053014675        7.93554972795627     
   3.68372843466026       0.263494274741083        5.98670322159774     
   7.62296569804783       0.264649305960159        2.01781153539889     
  0.263785756615178        7.74893067849446        5.92049338511988     
   4.20792815564868        7.75049982184493        1.95500138959725     
   5.88023644266010        7.74630180548412        4.23328244439380     
   1.93915159207046        7.75181303529985       0.260820509852845     
   2.00423116731725       0.259500586150170        3.70542682344290     
   5.95132039240661       0.266261531951801        7.67805062908634     
  0.256611740381882        4.26030304888722        5.91799294364476     
   4.20530781859262        4.26400441469535        1.95050605600907     
   3.67815441055275        3.74305229696287        5.98623000780097     
   7.62545091054778        3.74778917039947        2.01588956492553     
   2.00284420055542        3.74257465003856        3.70748772891803     
   5.94312598197947        3.74358087993030        7.67409212875704     
   5.88120710471933        4.26675944351605        4.23327140793301     
   1.94264893180823        4.26479313258226       0.258338238174448     
   7.64295111786661        2.00197040772895        4.25956359538860     
   3.69880838459605        2.00051018627195       0.292125404403391     
  0.241328438889044        6.01222024033658        3.67609006103188     
   4.18455608162751        6.01019385151699        7.64383216999280     
   3.65531413217864        6.00669306062968        4.21077722907723     
   7.59779037400594        6.01038318625017       0.244006139782187     
  0.290956639410808        2.00493167098111        7.69158590432972     
   4.23190456124612        2.00452999648365        3.72789172997938     
==================================================
     Total energy (eV)
--------------------------------------------------
  -279.839899983861     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -9.416960785385753E-002  7.313969335031226E-004  2.369938464467424E-002
 -0.100919314891725       5.331138591774785E-003  2.031245219453990E-002
  9.271248874444458E-002  1.915027341523168E-004 -2.292511306861438E-002
  8.665381575520853E-002 -6.237149087911452E-003 -4.912604054625862E-002
  1.264192601520510E-002 -7.292104931909047E-003  8.818076225677572E-002
  6.704226456291485E-003 -4.034098625365100E-004  9.585311521473733E-002
 -6.826960223760542E-003 -8.995514828510111E-003 -9.861777328425365E-002
 -6.266493555548496E-003  8.442110461063142E-003 -9.173738039298029E-002
  3.629341574994006E-002 -1.063396452238347E-002  4.025757355747106E-002
  3.463520443235137E-002  1.543929570493930E-002  4.291203575565631E-003
 -5.055481644392796E-003  1.541170324865563E-002 -1.117990188256483E-002
  2.333239752697310E-002  3.389975254439402E-003  2.373858828589031E-002
  8.794811843640862E-003  2.034243532184450E-002  9.872440524695335E-003
  2.794912159008207E-002  2.173027289690437E-002  2.133413561117122E-002
  5.029196347744975E-003  1.368294285043043E-002  6.354891042883973E-003
 -3.116553319528981E-004 -1.321932908728246E-002  1.521660865181474E-002
  6.780977047559281E-002 -5.660639818292487E-002 -0.339076027585746     
  8.502275847082119E-002 -5.852548927186067E-002 -0.321117342838111     
 -8.666583795149971E-002  5.261041609513640E-002  0.316045730391205     
 -9.532788084089548E-002  5.149964306044082E-002  0.275206521632977     
  0.340879178847941       4.794465487107211E-002 -5.700053972239227E-002
  0.340287541475051       5.764160656564729E-003 -2.668293645875888E-002
 -0.335311148282148      -2.050765025387782E-002  4.718573973856490E-002
 -0.400853458110520      -3.650115353957475E-002  3.520943608129715E-002
 -5.274268206537677E-002 -1.970542371230037E-002  0.322959502931227     
 -8.133223748291438E-002 -4.653669083387688E-002  0.330011392099246     
  9.396770866687573E-002  6.715449625999184E-002 -0.338232272526039     
  6.407849909819853E-002  4.198386273389004E-002 -0.310933976094432     
 -0.314969244727788       3.553281873730551E-002  4.095641127509608E-002
 -0.275871130037550       3.614505451720575E-002  5.171873879603781E-002
  0.312079427245552      -3.506643937444999E-002 -6.552935161005130E-002
  0.252113833357893      -8.671659648089034E-003 -3.062409260104235E-002
  0.264609325384750       2.152376891987472E-002 -0.225767568624168     
  0.278362316880856       4.168072047861456E-002 -0.223089744159141     
 -0.264126656907207      -7.197020570029021E-002  0.229474509439618     
 -0.265484156226825      -3.765078972152967E-002  0.230451231328654     
  0.176912927455877       9.235983972332537E-003 -0.258536229352220     
  0.191150663320549      -2.966408358379099E-002 -0.278843911235717     
 -0.208479991608450      -1.584576319197296E-002  0.284207783433804     
 -0.193918049184533      -2.695387963421842E-002  0.258702770097550     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -58.4392181555009       -98.3252265849789       -72.9312851070768     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.314855666207732       0.203479486791538       -1.09780015532868     
**************************************************
     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.)
--------------------------------------------------
   7.88486216771839       1.755328153727610E-003  9.467206251284351E-004
  3.422826162919460E-018   8.00831740710767       1.689264197555353E-004
 -1.356926593972865E-017 -2.241676417860989E-015   7.93629696476570     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.78711889875319        2.00376010376918        5.86379105215753     
   1.84342758727577        2.00187687563119        1.89610607671236     
   6.04156248943822        6.00714768135192        6.04114388965612     
   2.10175179799699        6.00767659719319        2.07743926864510     
   2.05689449955777        6.00581716947378        6.08092132110644     
   6.00356345830762        6.00736369561247        2.11157508591169     
   1.88383499427055        2.00444480362895        5.82724147853559     
   5.82421190746360        2.00224026720212        1.85675641809716     
   3.94128992821480       1.523506714940034E-003   3.96753837901395     
   7.88484964756367       2.568171722826673E-003  9.729798108910660E-004
   7.88431693392611        8.00998132896814        3.97018000370348     
   3.94232738351928       1.933856154234956E-003   7.93636440395254     
   3.94201697021113        4.00375801723223        3.96835040116107     
   7.88365047285685        4.00454902321350        7.93440523780343     
   7.88352121522082        4.00502659371566        3.96742629885220     
   3.94219963483604        4.00543570147991        7.93507257230498     
   3.68495685657932       0.264952056328886        5.98738992339675     
   7.62250952502070       0.266669052268291        2.01820641787101     
  0.265077781038869        7.74851865100581        5.92106625409071     
   4.20998276671962        7.75087806883926        1.95691124283030     
   5.87986419604504        7.74460675976680        4.23444655874380     
   1.93941677470459        7.75291120343427       0.259811280649587     
   2.00424755536029       0.258951593330688        3.70543029210675     
   5.95366502386967       0.269231869596316        7.68031320440411     
  0.254378105348043        4.25770648410734        5.91735117985617     
   4.20617530422587        4.26323951382984        1.95015925753757     
   3.67650627148752        3.74227069478694        5.98668792422117     
   7.62629084169514        3.74930199769031        2.01524763052126     
   2.00219932105887        3.74150731314307        3.70852492963370     
   5.94140035634253        3.74302319106180        7.67438449437093     
   5.88132379218169        4.26741129286038        4.23441492141536     
   1.94470239397544        4.26440593757621       0.256122308713468     
   7.64291243456231        2.00170308598205        4.25914594371421     
   3.69795419148334        1.99944700123254       0.292187513633029     
  0.241045098526599        6.01449795630802        3.67609512532568     
   4.18452337813442        6.01148719592837        7.64351981410806     
   3.65678289556928        6.00615062042265        4.21026595650063     
   7.59920346534652        6.01169860730462       0.244280088609687     
  0.291364172884691        2.00615076191545        7.69087741512109     
   4.23145553140247        2.00547323375634        3.72946613626918     
==================================================
     Total energy (eV)
--------------------------------------------------
  -279.842564029041     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -9.312605033651170E-002  1.314146281606029E-003  2.105393408070112E-002
 -0.102702181897041       7.851217793241685E-003  1.660190280392873E-002
  9.068516754978989E-002  8.660359669051529E-004 -1.999187432096219E-002
  8.185126700503556E-002 -1.003128596791353E-002 -6.020246308837309E-002
  1.775531925607210E-002 -1.109353850503941E-002  8.427129067284919E-002
  7.207840208280477E-003 -2.935517420052465E-004  9.773202975814002E-002
 -8.619003711372315E-003 -1.477502957102675E-002 -0.102129809727856     
 -6.798318690605040E-003  1.387920740029738E-002 -8.981156792104981E-002
  5.196580940959757E-002 -1.508134879120484E-002  5.780129006851636E-002
  5.092203163963546E-002  2.592051824049182E-002  7.409534064598332E-003
 -7.692763942748308E-003  2.323113729854076E-002 -1.716306357989695E-002
  3.480577524427743E-002  4.958751184437938E-003  3.418613218346368E-002
  1.242534986223708E-002  2.732880734087115E-002  1.272147895507701E-002
  4.147626835064372E-002  3.029444202697785E-002  3.047719048382478E-002
  5.604420275222924E-003  1.849970800993660E-002  8.711880318197144E-003
 -7.612160935104223E-004 -1.904505716501039E-002  2.209006617836433E-002
  6.548797795303353E-002 -6.024943013145724E-002 -0.349316309330590     
  9.134119319381981E-002 -6.293064687343711E-002 -0.322152567385551     
 -9.385834439532419E-002  5.416378614971593E-002  0.314072863143707     
 -0.107099118254589       5.237105307041861E-002  0.253525193686327     
  0.347545974689892       6.010989212992850E-002 -6.032169278902106E-002
  0.344140746312093      -3.673759173829402E-003 -1.474479270116474E-002
 -0.338771921475532      -1.851076748002910E-002  4.524882906967000E-002
 -0.434232876737003      -4.322946718647039E-002  2.741540550874830E-002
 -4.350872949880845E-002 -5.151664095310662E-003  0.322070840326669     
 -8.643634650260780E-002 -4.499275604808217E-002  0.335492451868434     
  0.105274836062957       7.615245567786967E-002 -0.347619216035986     
  6.016524159025355E-002  3.873205827048760E-002 -0.304166372136734     
 -0.307827069013859       4.189760872567529E-002  3.568200320417286E-002
 -0.251211324737755       4.202266907596151E-002  5.173619477143845E-002
  0.303704978101729      -4.118483412373213E-002 -7.341434973330437E-002
  0.215775547708756      -7.830343082806339E-004 -2.084092507054726E-002
  0.261792245738848       2.897899519989464E-002 -0.224846273717838     
  0.282524655051478       6.234593457221386E-002 -0.220920576301590     
 -0.260955965126578      -0.105088717104562       0.230431384601585     
 -0.263302347766096      -5.578544696694848E-002  0.232305992002128     
  0.163193800149893       1.218542247516305E-002 -0.250223449817293     
  0.185480773324198      -4.409958903981673E-002 -0.280944623431784     
 -0.211465991223420      -2.439276322269459E-002  0.289074807369996     
 -0.189033380122973      -3.832519958247953E-002  0.250182483108675     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -58.5106781802012       -98.1814811073069       -72.8070268438196     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.574069078599235       0.302198661044425       -1.13027587654629     
**************************************************
     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.)
--------------------------------------------------
   7.88476463879981       2.354978700999725E-003  1.281307818531733E-003
  1.711444207050122E-017   8.00768423258157       2.363234474980958E-004
  1.356880237993638E-017 -2.692868382486948E-015   7.93617455924803     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.78714044745345        2.00418967246425        5.86396499679232     
   1.84308592673753        2.00165314390211        1.89651182546568     
   6.04180813249595        6.00700057608121        6.04094733252031     
   2.10294443830261        6.00766081012365        2.07877110558371     
   2.05583273805303        6.00522274210696        6.08116581822776     
   6.00390067365777        6.00724879568897        2.11146830827392     
   1.88427264004442        2.00507429274036        5.82806553188530     
   5.82388974598864        2.00211398718495        1.85689206074466     
   3.94085899733732       2.054797254009743E-003   3.96729060142889     
   7.88475467246452       3.405406757641813E-003  1.314783666165416E-003
   7.88404283232533        8.00993572412737        3.97079941356583     
   3.94222324561530       2.583300545922785E-003   7.93628126841339     
   3.94181412688707        4.00331321912025        3.96837539613874     
   7.88313959152654        4.00437593643703        7.93368520352486     
   7.88300576268257        4.00499906949477        3.96714794975321     
   3.94208873637813        4.00552701764042        7.93455213608740     
   3.68615851358841       0.266428284762290        5.98794427739450     
   7.62199317569094       0.268809787109779        2.01853609954909     
  0.266328998116870        7.74814352326413        5.92167079327389     
   4.21199146331264        7.75133906533481        1.95886063981007     
   5.87955681326218        7.74296264892131        4.23556548869887     
   1.93968470986902        7.75400862779879       0.258780163510831     
   2.00422859595175       0.258437233599264        3.70540396371338     
   5.95591555032564       0.272183640816348        7.68256928916865     
  0.252148607553504        4.25500847618581        5.91671147277589     
   4.20709086809586        4.26243092686299        1.94990597964043     
   3.67486361229765        3.74148118026405        5.98707085537882     
   7.62710244111053        3.75083942448178        2.01461843567048     
   2.00153004887762        3.74046169723153        3.70943111980158     
   5.93962434800999        3.74255028561697        7.67461631006510     
   5.88147615171381        4.26800619784467        4.23549696187339     
   1.94671209959260        4.26401403234682       0.253913320016457     
   7.64291434850792        2.00143610922296        4.25869122392615     
   3.69713967349765        1.99838506354550       0.292229140216914     
  0.240728497023992        6.01670095435325        3.67607603160869     
   4.18443766279764        6.01281201568708        7.64319544855099     
   3.65823579992436        6.00563878368418        4.20969214589646     
   7.60060248761037        6.01301472293768       0.244459963420096     
  0.291747695597870        2.00733975366055        7.69022735128627     
   4.23097659088898        2.00640641430798        3.73109878764259     
==================================================
     Total energy (eV)
--------------------------------------------------
  -279.845045034152     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -9.208829137078975E-002  1.500391622333441E-003  2.062587339652218E-002
 -0.104198759429437       1.063911685969404E-002  1.421371960355966E-002
  8.820425018364797E-002  1.344825037430385E-003 -1.842759337675095E-002
  7.680711862053195E-002 -1.352244687146056E-002 -7.414374999749745E-002
  2.555523157412670E-002 -1.452288528135345E-002  8.085336822401416E-002
  8.913201079089557E-003 -3.185937023879278E-004  9.959092225380929E-002
 -1.251935073489110E-002 -2.068629933458175E-002 -0.105555232288060     
 -9.417260100384843E-003  1.945317943594785E-002 -8.815999443453608E-002
  6.935276951791856E-002 -1.999839261014634E-002  7.673126038168809E-002
  6.626502050904219E-002  3.615843041890078E-002  9.551329354018709E-003
 -1.116425528414977E-002  3.145384539730806E-002 -2.097019601842737E-002
  4.645686313379294E-002  8.612290432780953E-003  4.439499632374872E-002
  1.673270009729740E-002  3.466612150549146E-002  1.670932337891263E-002
  5.386216230661713E-002  3.904901119060466E-002  4.039689821210220E-002
  5.476113463339882E-003  2.292460468349278E-002  9.995628890576659E-003
 -1.979865238936157E-003 -2.429922919788687E-002  2.735691871168712E-002
  6.307220924627598E-002 -6.349701146778093E-002 -0.357281660205765     
  9.767423270763612E-002 -6.772762857126965E-002 -0.322074301182018     
 -0.100274633119163       5.530619885348391E-002  0.310748853224643     
 -0.117611396483031       5.279612945398494E-002  0.230699656512251     
  0.353037064377012       7.180278672582610E-002 -6.392255215870400E-002
  0.350835637739286      -1.280458640326728E-002 -3.513879704293205E-003
 -0.341523703257758      -1.726501386300991E-002  4.381647189326238E-002
 -0.469129257729441      -4.903414463101863E-002  2.041648858730201E-002
 -3.436911958802381E-002  9.054414607643033E-003  0.319878969883461     
 -9.157796049883868E-002 -4.353852005790623E-002  0.338059838848951     
  0.116066185426071       8.529637692509752E-002 -0.355095682843872     
  5.608516808923497E-002  3.568216625893302E-002 -0.297099845579218     
 -0.302092218188472       4.808126175071602E-002  3.147704105666882E-002
 -0.228087752170471       4.754163403190163E-002  5.223829010936682E-002
  0.296437496346141      -4.689450930216284E-002 -8.109030644385698E-002
  0.182579511334282       6.814837722712990E-003 -1.161962826544890E-002
  0.258093876614080       3.775522820443308E-002 -0.223836133557954     
  0.285441126847933       8.313801177140340E-002 -0.218566576900495     
 -0.257036452086788      -0.138374090230829       0.231214965246417     
 -0.260321223896161      -7.442661747582811E-002  0.233913275801930     
  0.150603961848014       1.629550922470823E-002 -0.243375837900414     
  0.180422680526936      -5.874317611894538E-002 -0.284069948367004     
 -0.214749493740711      -3.164206361531553E-002  0.294754863320305     
 -0.184875759517934      -5.074664697523457E-002  0.243378821756565     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -58.3138809138929       -98.0359907014052       -72.9005307509430     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.798629950694431       0.369163780614583       -1.17463565640324     
**************************************************
     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.)
--------------------------------------------------
   7.88464692266458       2.986280348929345E-003  1.621320776883678E-003
  3.423249293119929E-018   8.00698741136110       3.120185552809911E-004
  1.356855227955033E-017 -4.413278021626295E-015   7.93602827954954     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.78716232479739        2.00463921183673        5.86411382931002     
   1.84276437947667        2.00140886158706        1.89691605628132     
   6.04199350980725        6.00681614626634        6.04073988561718     
   2.10412974225355        6.00760748383134        2.08010166453026     
   2.05477531228726        6.00461106349640        6.08141851896164     
   6.00422367339550        6.00712303049336        2.11137771432396     
   1.88470982050176        2.00568724258644        5.82885755483967     
   5.82356983931193        2.00198592973638        1.85699964554405     
   3.94042156959774       2.602427815269390E-003   3.96703887807812     
   7.88463096770424       4.266791873551090E-003  1.677994167648534E-003
   7.88376072376655        8.00986044613695        3.97140175188750     
   3.94210352873671       3.237766643961836E-003   7.93614733561100     
   3.94159150614524        4.00285375527791        3.96841566203229     
   7.88260195406674        4.00420734162658        7.93294168947165     
   7.88246036161376        4.00496440040276        3.96685977880686     
   3.94201162460075        4.00562347433678        7.93401511604798     
   3.68738210336332       0.267925352273823        5.98844574835518     
   7.62147583097854       0.270932624058695        2.01880343562245     
  0.267578412531137        7.74770577097160        5.92227414351582     
   4.21396711447016        7.75176386643833        1.96088080604483     
   5.87927907041658        7.74128129298991        4.23667730512714     
   1.93996229886323        7.75503105645678       0.257785255117836     
   2.00419518789649       0.257870427086997        3.70541480667000     
   5.95799465403983       0.275180040558910        7.68482859500467     
  0.249972178992060        4.25232884447036        5.91613135336559     
   4.20798724881096        4.26159625892442        1.94972088554634     
   3.67320394455635        3.74072023415058        5.98733651597750     
   7.62783353862886        3.75233277778453        2.01384836951131     
   2.00077324296721        3.73936853566716        3.71036404108969     
   5.93787043803631        3.74208199634803        7.67485344172945     
   5.88164336472837        4.26858170819035        4.23653034567125     
   1.94865985016027        4.26355933596523       0.251682187135365     
   7.64289709556162        2.00117897020772        4.25821819286253     
   3.69636385208760        1.99730610143779       0.292294017791912     
  0.240340086092264        6.01886259346117        3.67607884247006     
   4.18429404638786        6.01412833050104        7.64290761136569     
   3.65972320752995        6.00508487545925        4.20908653843122     
   7.60200214497421        6.01431521283080       0.244636538733473     
  0.292093889042201        2.00849478059977        7.68960422670342     
   4.23043027681840        2.00729970286313        3.73273780548006     
==================================================
     Total energy (eV)
--------------------------------------------------
  -279.847438570327     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -9.079174804684038E-002  1.799951999031317E-003  1.841488690135131E-002
 -0.105937415125559       1.383688790565606E-002  9.942222388900560E-003
  8.642487004132758E-002  1.421850935760167E-003 -1.485530901276048E-002
  7.189926502832078E-002 -1.752128320859261E-002 -8.545923730484858E-002
  3.028886896108171E-002 -1.847018437301445E-002  7.707952424195247E-002
  8.961716505961071E-003 -7.042457005750238E-004  0.100799917647470     
 -1.456699143386983E-002 -2.615039291669571E-002 -0.108471680156231     
 -1.004210937278611E-002  2.551974237220850E-002 -8.609626698011399E-002
  8.623953292166944E-002 -2.451345612386886E-002  9.522772015530023E-002
  8.187204415608870E-002  4.739117554193150E-002  1.164708256857062E-002
 -1.418184777879463E-002  3.965165322805522E-002 -2.535844957856945E-002
  5.733369840409275E-002  1.147980816407317E-002  5.556452497455901E-002
  2.091830682890957E-002  4.207248198859201E-002  1.947152177493431E-002
  6.555475036669313E-002  4.657340569151740E-002  4.772811762736960E-002
  6.088814605819355E-003  2.724758783987624E-002  1.248192368905123E-002
 -4.202865952944959E-003 -3.101124129278297E-002  3.460904244031018E-002
  6.051062848361849E-002 -6.766084648820800E-002 -0.367280116982421     
  0.104547214419040      -7.324772418325556E-002 -0.322997179697552     
 -0.107680294590547       5.651791492009525E-002  0.308855538580209     
 -0.129608895845784       5.274722732630982E-002  0.208295974139379     
  0.358572899089900       8.430600739229892E-002 -6.748565127663356E-002
  0.354947505551169      -2.252847907202365E-002  8.392352844088980E-003
 -0.345361780896192      -1.543266798010965E-002  4.172387594394036E-002
 -0.501067412444490      -5.635562227963661E-002  1.185062699330759E-002
 -2.487286595690090E-002  2.418197102220152E-002  0.318313658993845     
 -9.734488005607773E-002 -4.169069334629642E-002  0.341290392233760     
  0.127984673622713       9.475718878668236E-002 -0.362799332587397     
  5.229831669108956E-002  3.252305274934920E-002 -0.289692188285921     
 -0.294575831169196       5.465115849100205E-002  2.637082502466283E-002
 -0.204042964729828       5.330060631594384E-002  5.169624354461302E-002
  0.287798974824804      -5.270021330409878E-002 -8.836323477216480E-002
  0.147955865837909       1.494689389208906E-002 -5.448368624355919E-004
  0.255478793268571       4.469883261649625E-002 -0.222932213274414     
  0.289514386621281       0.103891780679070      -0.216646692222450     
 -0.253400663563657      -0.170739109482750       0.231674482208905     
 -0.258045055261033      -9.284697538403232E-002  0.235567036765993     
  0.136686517546147       1.928964000338857E-002 -0.234784827113600     
  0.174025268586052      -7.511241716946840E-002 -0.285318120422565     
 -0.217410115518631      -3.939611336068866E-002  0.298904402976608     
 -0.179750730015430      -6.200609208142228E-002  0.234468452346196     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -58.3402363111659       -97.8042358082984       -72.6855902228855     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.04786842849746       0.458556411923683       -1.20449444421050     
**************************************************
     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.)
--------------------------------------------------
   7.88452011686618       3.654330015727493E-003  1.964601620351612E-003
 -1.026664145710657E-017   8.00626765247361       3.811360272133869E-004
 -1.356775636676227E-017 -2.435754088278699E-015   7.93584732601753     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.78716232508085        2.00512913928921        5.86424977135611     
   1.84242271178840        2.00118209766107        1.89731951869644     
   6.04215954063768        6.00663610824099        6.04051194673778     
   2.10529549442627        6.00753656518706        2.08139944249357     
   2.05373371373578        6.00397095679518        6.08165430625510     
   6.00454333401442        6.00700352069443        2.11129294059015     
   1.88515140114247        2.00630554414317        5.82963016239319     
   5.82323599807506        2.00192105648825        1.85705815970222     
   3.93995370161871       3.180289845906448E-003   3.96677213047161     
   7.88451725386879       5.144043204123296E-003  2.024322223270149E-003
   7.88343908751558        8.00981079500293        3.97198519341783     
   3.94196780923332       3.913956030796947E-003   7.93598379183489     
   3.94137600034798        4.00239502657322        3.96844872417218     
   7.88208282519795        4.00404446924484        7.93216463279589     
   7.88189014782921        4.00493643757068        3.96654849741298     
   3.94192284738457        4.00572716406712        7.93346724625206     
   3.68865672411658       0.269518692679077        5.98887336423274     
   7.62096646487445       0.273123819416689        2.01907980341980     
  0.268815539949184        7.74722308077451        5.92292180024816     
   4.21592128903790        7.75213671858288        1.96290968485944     
   5.87900789596095        7.73962971354022        4.23774677192899     
   1.94032710671492        7.75601864286151       0.256746422087741     
   2.00410165619749       0.257298141552041        3.70539767493110     
   5.95994864783063       0.278219996312703        7.68707712129291     
  0.247778721464483        4.24958363404283        5.91554310506489     
   4.20885040520277        4.26074417895274        1.94956058512606     
   3.67156906550477        3.73994397764731        5.98755483502493     
   7.62853805573029        3.75382744851512        2.01299145203984     
   1.99992554618195        3.73832379719666        3.71125636997044     
   5.93603464389667        3.74165141003201        7.67505152401133     
   5.88179599940990        4.26911502936493        4.23755036110756     
   1.95064933089699        4.26309782285902       0.249445487211944     
   7.64292900138902        2.00096355983048        4.25771252362713     
   3.69557062935373        1.99627984139267       0.292352641209538     
  0.239909302693321        6.02098469797561        3.67607757157912     
   4.18410986085355        6.01540843210952        7.64262899130412     
   3.66121804322155        6.00449301398561        4.20844617956923     
   7.60341332523731        6.01562437721005       0.244741246779752     
  0.292446814264574        2.00962901129358        7.68896829687206     
   4.22981601364783        2.00814649948179        3.73444357326170     
==================================================
     Total energy (eV)
--------------------------------------------------
  -279.849603357976     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -8.969704608437640E-002  1.882060983456810E-003  1.812035078972077E-002
 -0.107519663253912       1.651775003890775E-002  7.833725089543761E-003
  8.412789613588034E-002  1.837553245460156E-003 -1.350883765670748E-002
  6.693156867437783E-002 -2.111600638956740E-002 -9.861643780314848E-002
  3.771502909380939E-002 -2.220952716469687E-002  7.334518918799626E-002
  1.059837464592711E-002 -7.818679290285712E-004  0.102412799234919     
 -1.854352148591644E-002 -3.194651458640568E-002 -0.111655715403301     
 -1.305459215503337E-002  3.106833067570835E-002 -8.387640408885678E-002
  0.104154532647379      -3.028134703793692E-002  0.114472109925963     
  9.596618339004841E-002  5.787518062317131E-002  1.394521246899882E-002
 -1.751666655987473E-002  4.826105987768177E-002 -2.854429215798519E-002
  6.857054752484201E-002  1.540629648729468E-002  6.671943206706880E-002
  2.356686883527572E-002  4.942912722199374E-002  2.251419772215183E-002
  7.682888244771499E-002  5.535234146414367E-002  5.729931128505523E-002
  5.826948450997586E-003  3.131536272610090E-002  1.299460351120431E-002
 -5.656182513426958E-003 -3.672554669779964E-002  3.930504896786500E-002
  5.781205680588868E-002 -7.134931882937549E-002 -0.374696968360036     
  0.110726450878388      -7.813442288753579E-002 -0.323759606407926     
 -0.114291650720632       5.796280748556067E-002  0.305747347979395     
 -0.140294374189016       5.336431848107906E-002  0.184747792416011     
  0.364735644494148       9.612979071095118E-002 -7.101824791398591E-002
  0.359623170693356      -3.122870135189865E-002  1.921885799204988E-002
 -0.348955716795796      -1.412714357460605E-002  4.021088267765433E-002
 -0.531736562299880      -6.249167692498459E-002  4.823554797082893E-003
 -1.619344375720550E-002  3.814828906446732E-002  0.315690890933346     
 -0.102315214904394      -4.005538284922315E-002  0.343723607762673     
  0.138899471775991       0.103921925509937      -0.369436275434260     
  4.870825496337256E-002  2.998310585420771E-002 -0.280936216184711     
 -0.286565305739912       6.082681182220232E-002  2.213465882603620E-002
 -0.180819061198694       5.869175542155691E-002  5.186684418024659E-002
  0.279908598248638      -5.841690292578701E-002 -9.589966160648347E-002
  0.115788633142619       2.257932620192173E-002  8.833657566899257E-003
  0.251773721049999       5.149219079054435E-002 -0.221778287431748     
  0.292352723949888       0.123894617688799      -0.214408228008802     
 -0.249213762886247      -0.202325878836905       0.231809341165318     
 -0.254748570379139      -0.110684707575472       0.236634206693298     
  0.123952856433235       2.320307705141569E-002 -0.227668307937247     
  0.168660924703158      -8.973613374036986E-002 -0.287999735399475     
 -0.220604237523575      -4.657851567614976E-002  0.304246769578943     
 -0.175033908459460      -7.281231850378096E-002  0.226917757253118     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -58.1114312110482       -97.6291369343362       -72.7243657411928     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.26456738510635       0.518533054680363       -1.24112456695505     
**************************************************
     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.)
--------------------------------------------------
   7.88437829250055       4.295460314595629E-003  2.354848068340013E-003
  4.448651728419376E-017   8.00551244837848       4.669915625667070E-004
  6.783721859137302E-017 -2.816242748052685E-015   7.93564687068776     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.78715539600001        2.00557693389005        5.86442518714968     
   1.84206459177193        2.00094495060468        1.89773974673070     
   6.04232236048694        6.00641063560415        6.04031703223160     
   2.10646954989725        6.00741842108962        2.08271914858461     
   2.05268305263620        6.00328647393729        6.08193209701226     
   6.00484348084238        6.00682005237836        2.11125551822533     
   1.88559241919059        2.00690331792258        5.83039563512610     
   5.82288330473336        2.00183410931040        1.85715470560599     
   3.93946470111569       3.787972525686730E-003   3.96653060709546     
  1.099790364590220E-005  1.697748297892691E-003  7.210053993320244E-005
   7.88309146084531        8.00968462177093        3.97261323943580     
   3.94184886729821       4.573054178532504E-003   7.93582327717603     
   3.94116813636423        4.00189829010342        3.96851762821507     
   7.88153811563072        4.00384477091301        7.93142446703594     
   7.88131376451835        4.00487618738684        3.96626907823577     
   3.94182034124917        4.00578738428406        7.93293311877743     
   3.68990914014102       0.271174083409989        5.98933699710306     
   7.62042623805693       0.275275934773186        2.01940324726001     
  0.269978197662155        7.74666236028487        5.92358886049937     
   4.21790090979520        7.75242177254525        1.96500855488979     
   5.87873745144224        7.73792015276800        4.23884630818242     
   1.94074978080542        7.75688735605703       0.255713509098683     
   2.00401667111073       0.256750702068971        3.70539472705459     
   5.96182058426488       0.281222956464326        7.68933563895177     
  0.245583234950218        4.24686086038070        5.91499020114937     
   4.20967333939826        4.25984141065225        1.94946591853636     
   3.66995522640636        3.73923351907329        5.98774537673983     
   7.62929132032564        3.75527381369562        2.01214045751970     
   1.99908207766379        3.73727031952211        3.71216824726230     
   5.93415160317714        3.74122674109342        7.67528026633241     
   5.88189101120985        4.26961395102889        4.23861003821805     
   1.95265400272244        4.26263195513655       0.247275898928153     
   7.64301848256611        2.00075540830327        4.25718229987600     
   3.69481312517006        1.99522583844598       0.292427501665416     
  0.239454848958881        6.02304716304175        3.67612085073836     
   4.18388416456764        6.01662201434365        7.64244030942330     
   3.66275132134215        6.00385079245351        4.20777679679349     
   7.60484822933369        6.01689473594497       0.244835256150743     
  0.292738616159639        2.01073660686292        7.68838475559251     
   4.22920540027568        2.00896697379206        3.73619148043488     
==================================================
     Total energy (eV)
--------------------------------------------------
  -279.851452585550     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -8.824865755423313E-002  2.515121319258657E-003  1.621027488435952E-002
 -0.109258549370312       2.020628552098584E-002  3.266653590452670E-003
  8.218967290887913E-002  1.386024706348095E-003 -9.299785045492781E-003
  6.239489710058971E-002 -2.548956878256734E-002 -0.109815531131687     
  4.252189775591620E-002 -2.642138663640243E-002  6.954319788542909E-002
  1.026951140769205E-002 -1.714751011181771E-003  0.102720652292521     
 -2.058853556713627E-002 -3.683637059357150E-002 -0.114062300889375     
 -1.382009136200379E-002  3.728195897031279E-002 -8.151686005578791E-002
  0.121626955888811      -3.621233859846875E-002  0.132886187735211     
  0.111196241564247       6.915441830865272E-002  1.647843470526301E-002
 -1.987359396004348E-002  5.722937844406457E-002 -3.237448248582578E-002
  7.813242113324431E-002  1.775150414585011E-002  7.787016622391899E-002
  2.551863524892928E-002  5.678331288066391E-002  2.502934497194426E-002
  8.705532292232041E-002  6.289816163398299E-002  6.373759521288175E-002
  6.107493084067229E-003  3.476285324999787E-002  1.558407170404713E-002
 -6.832921581425985E-003 -4.264625038465954E-002  4.570938057275723E-002
  5.523559349012044E-002 -7.632988273773653E-002 -0.385261984091199     
  0.117729244491895      -8.410867082697879E-002 -0.326868653845587     
 -0.121595225016937       5.957386519141044E-002  0.304319347230835     
 -0.152680765370773       5.387660105214138E-002  0.162476514690521     
  0.371516159348278       0.109026649109483      -7.447615836028308E-002
  0.362323103363161      -4.026313139059408E-002  3.115141516179485E-002
 -0.354390606716556      -1.279910399496626E-002  3.841357773076786E-002
 -0.561733050595431      -6.997116615482264E-002 -3.788628273341268E-003
 -6.675673589426759E-003  5.319930692907161E-002  0.314081019814851     
 -0.107672352228272      -3.808474244910633E-002  0.347348524249854     
  0.150435987521008       0.113008330367067      -0.377103832530519     
  4.461900562858179E-002  2.704260199448792E-002 -0.272879287145817     
 -0.278269590787142       6.714498358618180E-002  1.703171086436495E-002
 -0.156161725752866       6.403228758779506E-002  5.115920692486212E-002
  0.272763853733532      -6.414731276275566E-002 -0.103333096549204     
  8.120346703715871E-002  3.036817942836679E-002  1.988033111267477E-002
  0.248737752288791       5.554677356061557E-002 -0.220232506132596     
  0.296138616700075       0.143584943945527      -0.212045800596151     
 -0.245579134583849      -0.232061823368066       0.231714818444968     
 -0.251945121031478      -0.127585452793938       0.237538109891471     
  0.109559789888964       2.707833601037138E-002 -0.218556430716888     
  0.161777006836073      -0.106384404412741      -0.288297149010800     
 -0.222842816301295      -5.442589310592634E-002  0.307935455706029     
 -0.169489697624681      -8.344955683767218E-002  0.217217703082395     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -58.1080247666223       -97.3227987205235       -72.4379536297702     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.52304362483378       0.607408648567244       -1.25170811186649     
**************************************************
     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.)
--------------------------------------------------
   7.88421559593331       4.917973928372787E-003  2.748852807541218E-003
  4.447718124519107E-017   8.00471591652516       5.370483766778950E-004
 -1.356558445514460E-017 -3.294040950117593E-015   7.93543340689938     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.78713823136406        2.00601366092109        5.86457285298914     
   1.84168058933077        2.00068864822321        1.89815821638505     
   6.04246946260640        6.00616209887442        6.04010678990643     
   2.10765863530685        6.00726154684271        2.08400077152719     
   2.05162134193140        6.00257502786985        6.08219683613951     
   6.00510302342952        6.00658792772220        2.11121702983269     
   1.88602837611846        2.00749648076220        5.83112490140441     
   5.82250135341501        2.00172851574697        1.85726744562944     
   3.93901676631250       4.393765965308687E-003   3.96630166562915     
  3.394339710323149E-005  1.943555852184411E-003  7.950634150224073E-005
   7.88273208189060        8.00951250075191        3.97320823233958     
   3.94170333483340       5.202092788801196E-003   7.93567666072007     
   3.94094088481327        4.00137880045678        3.96859149489923     
   7.88098351490614        4.00362027703630        7.93066305018492     
   7.88072725534216        4.00477894143253        3.96600363083708     
   3.94172485631371        4.00581492549039        7.93240150596827     
   3.69116535381179       0.272787287705734        5.98967267529637     
   7.61984088732785       0.277386373254159        2.01964987636504     
  0.271180641012987        7.74605235314376        5.92425257613479     
   4.21983885067424        7.75265724354999        1.96712292028937     
   5.87854405689694        7.73625118384702        4.23990302020552     
   1.94120378855189        7.75770282018674       0.254620535219426     
   2.00382463436659       0.256273042213185        3.70537219395846     
   5.96353778043143       0.284203807139360        7.69156914879468     
  0.243358337884471        4.24413868463998        5.91443859612821     
   4.21048592003110        4.25887496351390        1.94941647662238     
   3.66832828990349        3.73858117042203        5.98787187979356     
   7.63003194521866        3.75672866159299        2.01130325547796     
   1.99821868619519        3.73625085646447        3.71313411910524     
   5.93223533007334        3.74072644633288        7.67550650748439     
   5.88197966613651        4.27009338076956        4.23965992217545     
   1.95463698084347        4.26209917327138       0.245170383218314     
   7.64317730029031        2.00049104024235        4.25657505970742     
   3.69413156796157        1.99413641388032       0.292438244693063     
  0.238931506760872        6.02507131350916        3.67612901576536     
   4.18358501254347        6.01783745932075        7.64225559035749     
   3.66422888502899        6.00319880986673        4.20712616418862     
   7.60633499312338        6.01802264800247       0.244855396839808     
  0.293003768915204        2.01178970224408        7.68776394950428     
   4.22847344587488        2.00979131196266        3.73797811559343     
==================================================
     Total energy (eV)
--------------------------------------------------
  -279.853250513777     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -8.683317466003627E-002  2.823614809517672E-003  1.576128567774814E-002
 -0.110593393165488       2.323317238479015E-002  1.245835378923036E-003
  7.961767486859769E-002  1.744852764799865E-003 -7.937780373065598E-003
  5.728191726573801E-002 -2.915997946933430E-002 -0.122342746514997     
  5.010653812046967E-002 -3.008121084732680E-002  6.553511685715555E-002
  1.227638734350954E-002 -1.958738841418226E-003  0.103932560667767     
 -2.447785815149893E-002 -4.262245810701180E-002 -0.117213093654097     
 -1.675833861338507E-002  4.299344480949232E-002 -7.888044993151490E-002
  0.137920599102035      -4.299923570299588E-002  0.152326826956256     
  0.124771958403570       7.822566616224995E-002  1.841042824301741E-002
 -2.322329340733602E-002  6.686227493928257E-002 -3.505531936616144E-002
  8.900631155307140E-002  2.170803379579013E-002  8.800547710698411E-002
  2.814861123639347E-002  6.564027402502767E-002  2.784182378455226E-002
  9.812826244458875E-002  7.120583069455365E-002  7.411723050660567E-002
  5.553910033299353E-003  3.855344981512607E-002  1.628252144809596E-002
 -8.656026514258503E-003 -4.772348460258705E-002  5.067376442458402E-002
  5.273819094686593E-002 -8.018521985981752E-002 -0.392236954427813     
  0.123977990217430      -8.914359024345021E-002 -0.329186968588973     
 -0.128230244443198       6.155925238308466E-002  0.302360787999580     
 -0.163411438613744       5.487927023593211E-002  0.139105075029872     
  0.378445780943406       0.120950656191566      -7.773753163461754E-002
  0.365552898544521      -4.831160744398819E-002  4.205471200999988E-002
 -0.358378838186173      -1.227660584471903E-002  3.711680039575185E-002
 -0.589613127337350      -7.645489947269786E-002 -1.081333598286004E-002
  1.934196352538114E-003  6.668694687013493E-002  0.313063092821240     
 -0.112320029205101      -3.628482407667889E-002  0.350494707215577     
  0.160967795702846       0.121367707293649      -0.383852555547161     
  4.053676985297969E-002  2.422695552115859E-002 -0.265878224695261     
 -0.270458365698857       7.296945585221437E-002  1.245276216922453E-002
 -0.132899718589224       6.934487165248640E-002  5.129003538482297E-002
  0.265961732520715      -7.002728854267223E-002 -0.110996492802417     
  4.994208342379870E-002  3.739130083705956E-002  2.864950078767149E-002
  0.244381452712632       5.916706274406561E-002 -0.218048958584416     
  0.298137157942151       0.163111008442620      -0.209036189007880     
 -0.241061356063170      -0.260260223464110       0.231309103734410     
 -0.248138363712296      -0.145016070786655       0.238181226453869     
  9.685769632173376E-002  3.121184978935469E-002 -0.211472339594342     
  0.155495128107324      -0.120460130021563      -0.290169006290989     
 -0.225601888439934      -6.087356770279660E-002  0.313009318141496     
 -0.164014912730052      -9.417042704370668E-002  0.209207320721992     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -57.8756126270631       -97.1280649552011       -72.4162672291877     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.75333284954430       0.662119094657561       -1.27368898554578     
**************************************************
     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.)
--------------------------------------------------
   7.88403278301399       5.531067175197747E-003  3.128194709620080E-003
  4.447846340260490E-017   8.00388044413889       5.856629610636758E-004
  6.783169259470623E-017 -3.868935092088853E-015   7.93519692626628     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.78707890786874        2.00641001197735        5.86468546540574     
   1.84126081841854        2.00040445563349        1.89855542333055     
   6.04262350400441        6.00587297631495        6.03984897372454     
   2.10887643487267        6.00709082453819        2.08526306993676     
   2.05055984193639        6.00184131215082        6.08244292786210     
   6.00534839120362        6.00632478229656        2.11113613180313     
   1.88645739536230        2.00809000435093        5.83181285640502     
   5.82208469788088        2.00158166884956        1.85735303932418     
   3.93851722305226       4.994326285471815E-003   3.96603286674306     
  5.180970715878502E-005  2.182138814939946E-003  9.597841350361200E-005
   7.88234790897938        8.00929302370922        3.97378096851367     
   3.94153621904301       5.827268316179413E-003   7.93551323110562     
   3.94072907673853        4.00086145806111        3.96862830002115     
   7.88042286703087        4.00337122598381        7.92983427013655     
   7.88012459440700        4.00465323727320        3.96569685369631     
   3.94163520838493        4.00581859362346        7.93185318572606     
   3.69243201451007       0.274290656209298        5.98997803275021     
   7.61931446162036       0.279451540296150        2.01983013087029     
  0.272342273659983        7.74543995680065        5.92490255398350     
   4.22174758764496        7.75284272634807        1.96920005934382     
   5.87835081207553        7.73455394686765        4.24089461559243     
   1.94169185456314        7.75853241300176       0.253468554869282     
   2.00354984177558       0.255741789236978        3.70535479076889     
   5.96519056517882       0.287159371276223        7.69378987540610     
  0.241151183813313        4.24138842790677        5.91388416899940     
   4.21123159620385        4.25787787022268        1.94937191851624     
   3.66675626968026        3.73791603964658        5.98792274856037     
   7.63067430895503        3.75812553578343        2.01035915980276     
   1.99728895591048        3.73519978667577        3.71409853064078     
   5.93024876682103        3.74027349472250        7.67574713516018     
   5.88209167824721        4.27052929643075        4.24066445388032     
   1.95665997515898        4.26156829647122       0.243113307150174     
   7.64341821945818        2.00018065894101        4.25594874225312     
   3.69347370916495        1.99309717316000       0.292404243701491     
  0.238458412007230        6.02701567692317        3.67612246628004     
   4.18324536126048        6.01901765093029        7.64206414573087     
   3.66575262401181        6.00257632780141        4.20637731188197     
   7.60789899213972        6.01905540838494       0.244838365562718     
  0.293215061787413        2.01282767523283        7.68718089813716     
   4.22772299007347        2.01062701800906        3.73976470683639     
==================================================
     Total energy (eV)
--------------------------------------------------
  -279.854920575464     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -8.562333341775244E-002  4.168311709125357E-003  1.432589587523799E-002
 -0.111908121620777       2.797097889047774E-002 -3.814228341580336E-003
  7.717670277632968E-002  6.320666942931848E-004 -3.015629906266919E-003
  5.269908707955120E-002 -3.406324275173066E-002 -0.133586479180422     
  5.513379007231098E-002 -3.464892620466513E-002  6.187594317762141E-002
  1.209814730044725E-002 -3.783285483105032E-003  0.103086823866221     
 -2.576267266361776E-002 -4.704982398698947E-002 -0.118773160609434     
 -1.733911458639781E-002  4.972743696859699E-002 -7.654309553703594E-002
  0.154166787438408      -4.818944045866685E-002  0.171334640050670     
  0.139779025685831       8.882563898113761E-002  2.054888257801257E-002
 -2.582559313907503E-002  7.560033413337078E-002 -3.965139447911321E-002
  9.899802076999265E-002  2.428176530772268E-002  9.694507741656427E-002
  2.916029915695630E-002  7.278121125938747E-002  3.110145845189522E-002
  0.107191063864058       7.850503863886954E-002  8.190053202880146E-002
  5.528647199749043E-003  4.134503220971743E-002  1.800533844681877E-002
 -1.026581633943061E-002 -5.288405035025579E-002  5.583983096077162E-002
  4.997552898495017E-002 -8.426783311713840E-002 -0.402381816791070     
  0.130463294566144      -9.488680582882376E-002 -0.333620041695347     
 -0.135654175396577       6.313021060857224E-002  0.302882833761496     
 -0.175500467919774       5.562582127052963E-002  0.118035919243295     
  0.387212882913954       0.133968834828796      -8.114026764255115E-002
  0.368558024496154      -5.704967123456664E-002  5.424343883276642E-002
 -0.364357797866761      -1.154446519291026E-002  3.541436543011371E-002
 -0.618417854544499      -8.405202240426336E-002 -1.942795485519100E-002
  1.139330450225634E-002  8.131953162053655E-002  0.312953336632304     
 -0.117180177971619      -3.393627200752414E-002  0.355040678089599     
  0.172160336818394       0.130132321232980      -0.391615582715835     
  3.659673665315103E-002  2.111525126119553E-002 -0.258778778949973     
 -0.261832730120908       7.899669225951828E-002  6.878867511053824E-003
 -0.109091051139130       7.422789370887056E-002  4.983139624823630E-002
  0.259154826914346      -7.554908959398177E-002 -0.118339667180013     
  1.738404784380440E-002  4.469380516382218E-002  3.910326564956523E-002
  0.240806379010359       6.002023972120830E-002 -0.215986652782432     
  0.301087375661614       0.181324430463905      -0.205868283552605     
 -0.237843141376719      -0.285508548455337       0.231170611169606     
 -0.244939705359687      -0.161554187859739       0.238977232177711     
  8.260443141422640E-002  3.436777034385548E-002 -0.202615642773457     
  0.147663416058058      -0.135354140139715      -0.289969527009866     
 -0.227273184746564      -6.831533815548446E-002  0.316175522470139     
 -0.157851038302890      -0.105201520857541       0.199086445467632     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -57.8578534135912       -96.8068248644986       -72.0772034674202     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.99262509772891       0.747979354693495       -1.28327094108797     
**************************************************
     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.)
--------------------------------------------------
   7.88380601205551       6.143828138917606E-003  3.531946099776883E-003
  4.447411065320724E-017   8.00302591262329       6.319234076336654E-004
  6.782946188754778E-017 -4.645181608939197E-015   7.93493597006852     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.78698648161517        2.00681224780868        5.86480060960584     
   1.84080759805880        2.00010642752958        1.89896631020419     
   6.04275471977682        6.00556141524201        6.03958896978171     
   2.11009856981335        6.00690112279822        2.08652199065304     
   2.04949651670424        6.00108176781994        6.08267479868982     
   6.00555340725138        6.00605332029306        2.11108592368243     
   1.88687508582905        2.00869055742091        5.83248629747387     
   5.82161632774231        2.00144495140621        1.85742113651806     
   3.93800208630510       5.611913630263703E-003   3.96578260692078     
  8.328494722103681E-005  2.407015678292324E-003  1.001325820765348E-004
   7.88190401079700        8.00905858546536        3.97438580044710     
   3.94135992635363       6.448613137887124E-003   7.93532541667704     
   3.94049763400870        4.00035453244063        3.96865253043895     
   7.87980458249588        4.00313221857714        7.92898717834933     
   7.87945975507249        4.00452304188543        3.96540845604677     
   3.94153165895241        4.00576890780642        7.93127970376787     
   3.69366902598758       0.275756524905469        5.99031027837211     
   7.61880894622771       0.281490508542299        2.01997173514148     
  0.273495865271743        7.74480205804729        5.92558354496912     
   4.22363698814907        7.75302838266161        1.97132593022200     
   5.87823425022686        7.73291301360752        4.24188546731817     
   1.94225797294511        7.75937573271637       0.252304566987608     
   2.00315527240417       0.255155763164448        3.70533342750116     
   5.96672687453550       0.290206400521896        7.69602997729565     
  0.238889537662532        4.23860871377248        5.91332254500590     
   4.21199515326703        4.25684329821970        1.94940754211864     
   3.66517544453002        3.73725562775065        5.98791906621700     
   7.63134133974801        3.75949799303052        2.00938143720940     
   1.99627699607893        3.73416030067942        3.71505824694859     
   5.92819770384076        3.73980243344904        7.67608760401040     
   5.88220998912130        4.27092012815233        4.24167066018969     
   1.95865195709020        4.26098685051149       0.241054327960448     
   7.64363256365457        1.99989924366496        4.25530019741434     
   3.69287574511505        1.99202831088469       0.292366406322574     
  0.237984602724912        6.02888182859205        3.67613431538570     
   4.18285343976920        6.02015054381309        7.64181786509490     
   3.66732804513269        6.00195486576483        4.20558312507941     
   7.60947159796435        6.02004575332108       0.244812040676048     
  0.293435733497065        2.01388080914734        7.68662928158002     
   4.22696171419898        2.01140288517030        3.74156869146434     
==================================================
     Total energy (eV)
--------------------------------------------------
  -279.856526145177     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -8.405913551717191E-002  4.818887568802208E-003  1.358644797914777E-002
 -0.113007129220964       3.100687099495126E-002 -5.362653262079894E-003
  7.407559625423517E-002  1.142362567370655E-003 -2.124636489151981E-003
  4.743046591304959E-002 -3.775968222851622E-002 -0.145681535327242     
  6.290526023884538E-002 -3.826546176779849E-002  5.706526478526570E-002
  1.437361544951518E-002 -4.071433340461627E-003  0.104307856831726     
 -2.948088148764516E-002 -5.323770667582781E-002 -0.121870116527526     
 -1.975140765570435E-002  5.535623584328643E-002 -7.322909054671052E-002
  0.170920531857377      -5.493801488887363E-002  0.191248939440925     
  0.153125913367620       9.832853465083621E-002  2.255549667782093E-002
 -2.865046056091670E-002  8.564639851673100E-002 -4.359277561893442E-002
  0.109113071414540       2.770936449884320E-002  0.107105825403350     
  3.058539001661600E-002  8.056920981223654E-002  3.464090022705205E-002
  0.118076150382584       8.570932826091879E-002  9.416808284837644E-002
  5.683094336010116E-003  4.489750533547859E-002  1.735130556921864E-002
 -1.231676284042594E-002 -5.620532232078412E-002  6.041088787776020E-002
  4.713408678529931E-002 -8.756011079278031E-002 -0.411870429888389     
  0.135733459167555      -9.988964995512598E-002 -0.337903464161706     
 -0.142031664207641       6.486197190170273E-002  0.303549650323609     
 -0.186426257479483       5.665301952852900E-002  9.571810557666052E-002
  0.395462270268955       0.145957421489949      -8.406354482037141E-002
  0.370897228617058      -6.539705901136150E-002  6.535800214247998E-002
 -0.368572963413749      -1.069505651327870E-002  3.422863910702596E-002
 -0.645287681608672      -9.158036816072113E-002 -2.678434401338616E-002
  2.022714089727327E-002  9.504718137985871E-002  0.314957465680318     
 -0.121721029571520      -3.176975085785694E-002  0.359400883374700     
  0.182566767086034       0.138447604217285      -0.399587470526962     
  3.248242668062161E-002  1.848730702154305E-002 -0.253244468920197     
 -0.252214219383221       8.490764423819515E-002  2.198278925776585E-003
 -8.612217769689158E-002  7.901915034745988E-002  4.885265737372338E-002
  0.251919605532370      -8.104955597291996E-002 -0.126023196811547     
 -1.238328489677990E-002  5.146400194936585E-002  4.763361281904026E-002
  0.236193339802299       5.900334093223081E-002 -0.213194021020973     
  0.302563768545444       0.199404207807843      -0.202149614070001     
 -0.233953707402078      -0.308645608906796       0.230581826310403     
 -0.240941077736269      -0.177776494205457       0.239719893360281     
  6.914634789063182E-002  3.702132927412761E-002 -0.194944013977307     
  0.140521272098550      -0.149308202032722      -0.291746321504770     
 -0.229719322427269      -7.415355034534031E-002  0.320708929343989     
 -0.152651648989434      -0.114920559938567       0.191010950588405     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -57.6324584227729       -96.5671181307896       -71.9857989982602     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.22470578480105       0.796861939140205       -1.27760170507883     
**************************************************
     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
--------------------------------------------------
  2.000000000000000E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.88355506479227       6.771434622700452E-003  3.968929175552801E-003
  7.183804531854024E-017   8.00213813625083       6.529863519598772E-004
  1.763426864899659E-016 -5.898813955104643E-015   7.93463305365555     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.78686564780283        2.00719179535742        5.86489637266876     
   1.84033457438818        1.99977576981902        1.89937397030257     
   6.04288747521312        6.00522878942919        6.03931623120241     
   2.11131884218151        6.00669483568885        2.08773387969791     
   2.04842424578945        6.00033970226259        6.08288625897195     
   6.00572247427201        6.00574568312820        2.11103888212445     
   1.88728223521936        2.00927507844344        5.83311648548313     
   5.82112181717171        2.00132843231590        1.85750650676871     
   3.93748418513022       6.214431068103109E-003   3.96553507838163     
  1.264958969223899E-004  2.638860280545339E-003  8.565670458502892E-005
   7.88144250886870        8.00882017307998        3.97497828161113     
   3.94117428381668       7.063800039603275E-003   7.93512341704036     
   3.94026317052312        3.99982638636274        3.96865513781294     
   7.87913392189954        4.00288971943140        7.92812502118810     
   7.87877051328207        4.00440016923170        3.96512631280177     
   3.94140614296958        4.00574407933733        7.93067848371145     
   3.69488658242878       0.277204982219388        5.99054251698399     
   7.61830000240080       0.283558019371552        2.02013460437384     
  0.274679215706159        7.74412485564606        5.92627477657475     
   4.22547699696930        7.75324723050640        1.97348261575016     
   5.87814750322022        7.73131643730759        4.24281410383733     
   1.94288797382224        7.76019984868930       0.251174692823696     
   2.00268160752966       0.254596238025463        3.70535690345307     
   5.96821251100927       0.293201475975025        7.69827871004372     
  0.236595696355527        4.23584780662706        5.91279370447776     
   4.21273379014543        4.25576968077162        1.94950237123911     
   3.66362685780642        3.73660096099505        5.98780448941019     
   7.63196183438658        3.76092007982245        2.00836220986785     
   1.99522898005804        3.73314524602283        3.71595104816761     
   5.92613621590296        3.73937272375796        7.67646564863958     
   5.88239160816542        4.27128148173339        4.24264282115293     
   1.96058752047073        4.26035263234919       0.238985039052492     
   7.64389994626214        1.99959283932877        4.25462510793150     
   3.69228315082989        1.99107955847771       0.292316536761726     
  0.237474039950576        6.03068288407158        3.67611933468006     
   4.18238873285019        6.02126435770079        7.64160625558866     
   3.66888589858605        6.00128112659480        4.20472676451101     
   7.61104107639942        6.02101350057486       0.244713895911666     
  0.293591599217389        2.01489102391326        7.68606433700073     
   4.22617125361335        2.01216086394396        3.74337554016390     
==================================================
     Total energy (eV)
--------------------------------------------------
  -279.858210485469     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -8.278744765544105E-002  6.768387604514732E-003  1.223497120532774E-002
 -0.114378915024442       3.616384774556092E-002 -1.044723777757359E-002
  7.174902802284568E-002 -4.052611302921147E-004  2.591562958087793E-003
  4.283709569237918E-002 -4.299197922889121E-002 -0.156325305428513     
  6.755942581385184E-002 -4.339491278223590E-002  5.300930991719648E-002
  1.436789227239133E-002 -6.194798108767005E-003  0.103005814667079     
 -3.051603436712789E-002 -5.720026787525748E-002 -0.122960650152168     
 -1.960875701754577E-002  6.224093687027993E-002 -7.044854190448972E-002
  0.186582497652255      -6.027753831811804E-002  0.210359273253795     
  0.168010307578946       0.109425455625326       2.580983799619771E-002
 -3.093584832448516E-002  9.429750877685046E-002 -4.882875043213702E-002
  0.118375931601596       2.996748850872012E-002  0.116465757031086     
  3.158335371548531E-002  8.766723595935180E-002  3.763628851550137E-002
  0.126989644083053       9.235202667809983E-002  0.101019354801021     
  6.761164970022367E-003  4.686236240809948E-002  1.822223255295117E-002
 -1.388791085182526E-002 -6.113167397123446E-002  6.638069581992248E-002
  4.470518095691900E-002 -9.116718102739683E-002 -0.423302291971230     
  0.141737187828307      -0.105635016736276      -0.344231075951549     
 -0.149571830877797       6.671214904009198E-002  0.305320510916042     
 -0.197845903501126       5.711329210091856E-002  7.580625163597977E-002
  0.404465820091749       0.158395696921881      -8.671089079135461E-002
  0.374445570907902      -7.372749539027419E-002  7.706509016617254E-002
 -0.373942323531124      -1.001016487769892E-002  3.267200007418117E-002
 -0.674591685299743      -9.918887205458034E-002 -3.560860934592982E-002
  2.978508278654194E-002  0.109274185136065       0.316300342797373     
 -0.126548821097410      -2.914373494599689E-002  0.364571996474275     
  0.193434386381508       0.146892646887644      -0.408309699661226     
  2.814737559091491E-002  1.535085591316266E-002 -0.247251859537192     
 -0.242880871138370       9.053793315095068E-002 -2.887940488690311E-003
 -6.640436519498025E-002  8.326038821829168E-002  4.605350748618615E-002
  0.244395034133997      -8.620122152248297E-002 -0.133196377130313     
 -3.992364819553212E-002  5.887638103376835E-002  5.784365254652597E-002
  0.232502610871298       5.663286067695426E-002 -0.210493876777354     
  0.305258842376551       0.214739234328339      -0.198791948401514     
 -0.231026975721081      -0.329357345036084       0.230303462656097     
 -0.237772278001889      -0.192093106606198       0.240548257477429     
  5.489934176027620E-002  3.979811527690047E-002 -0.186032359499358     
  0.132196039594068      -0.164416945970095      -0.290986830460445     
 -0.230950937780496      -8.092582592455730E-002  0.323213839852639     
 -0.146811584651214      -0.124525461848686       0.181385540658209     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -57.6081094205787       -96.2764845145832       -71.5953747271644     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.43353033910530       0.871167728379061       -1.25021927086813     
**************************************************
     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
--------------------------------------------------
  2.000000000000000E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.88328419718942       7.410194609851352E-003  4.431105101339946E-003
  9.919056881974429E-017   8.00122104393209       6.715353323889599E-004
  2.305894212819191E-016 -5.846897585164917E-015   7.93430805772647     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.78672641421050        2.00758568550414        5.86496971364504     
   1.83984133241811        1.99943639670992        1.89977096618855     
   6.04300641567197        6.00489944742995        6.03902433867116     
   2.11255196107024        6.00648126604184        2.08895716607335     
   2.04736508566304        5.99957971088504        6.08306905685043     
   6.00590066091991        6.00543243776274        2.11097582559932     
   1.88772180818160        2.00983151824190        5.83369931656750     
   5.82062988460955        2.00122922844326        1.85759063510708     
   3.93696109390102       6.827785710570583E-003   3.96529879231547     
  1.594809790403258E-004  2.888900618947387E-003  4.767744927651437E-005
   7.88096006007372        8.00855381934229        3.97558868307364     
   3.94099364091965       7.674729205550326E-003   7.93491348362256     
   3.94001236210031        3.99931052130161        3.96866657164554     
   7.87844194146453        4.00263335784969        7.92727185710979     
   7.87806585929111        4.00428692569367        3.96485628385309     
   3.94127142385162        4.00571173321375        7.93006917113184     
   3.69610339936332       0.278644626230787        5.99071423049270     
   7.61777028592654       0.285631599712286        2.02029836607671     
  0.275884132066983        7.74337565629334        5.92694413883986     
   4.22721992481453        7.75339305207094        1.97566457656957     
   5.87812735662383        7.72972506134218        4.24370748687030     
   1.94353404504358        7.76101890854651       0.250072903036230     
   2.00213223292722       0.254033268552087        3.70531246911412     
   5.96951919268861       0.296280658156910        7.70048641952666     
  0.234333500026559        4.23304683399156        5.91232916432595     
   4.21349788627653        4.25469002160921        1.94970325359644     
   3.66208127371071        3.73596972955542        5.98771830439452     
   7.63252615820337        3.76239365516344        2.00729064194461     
   1.99420593614702        3.73217220670799        3.71680598418475     
   5.92410459665628        3.73893681946990        7.67690333109259     
   5.88255787701726        4.27157617629664        4.24361031239261     
   1.96253580868628        4.25975253838092       0.236856687179811     
   7.64417340919208        1.99928410231810        4.25392098563447     
   3.69170328763524        1.99009825940696       0.292214930643310     
  0.236917190379622        6.03239305737149        3.67612752256622     
   4.18190337378872        6.02231426760235        7.64146298976874     
   3.67046433413218        6.00064781015159        4.20386351984079     
   7.61262605183525        6.02188003081532       0.244533416438320     
  0.293719859519023        2.01590157953081        7.68546188229387     
   4.22526045349509        2.01295015344580        3.74520478027331     
==================================================
     Total energy (eV)
--------------------------------------------------
  -279.859882396264     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -8.156554800005386E-002  7.143073088835856E-003  1.119901741685735E-002
 -0.114326529994628       3.841536150504685E-002 -1.133058084744268E-002
  6.752904864308387E-002  1.040731862185035E-003  2.897075195089602E-003
  3.766856372719193E-002 -4.628961413612370E-002 -0.167874643590075     
  7.624540189810715E-002 -4.668623687495338E-002  4.799981351140905E-002
  1.611645668472387E-002 -5.601573238016191E-003  0.104447626589162     
 -3.345591696776034E-002 -6.415744898604889E-002 -0.126458011570254     
 -2.288205215747485E-002  6.736166012659897E-002 -6.642057944994299E-002
  0.201992039993603      -6.567060977764190E-002  0.229584563916447     
  0.181275903006238       0.118069960221502       2.919656791144961E-002
 -3.398440228611970E-002  0.103890238036055      -5.287663278857192E-002
  0.127589181581583       3.390055380120911E-002  0.126150538585524     
  3.331040684599421E-002  9.527440805821077E-002  4.081184662187621E-002
  0.137896533298096       9.893632733232162E-002  0.112476716827338     
  6.198811349448306E-003  4.899021136131707E-002  1.729397160063473E-002
 -1.565929448376900E-002 -6.491852247713310E-002  7.152907743546234E-002
  4.164749812072473E-002 -9.473098132181262E-002 -0.434086999597799     
  0.146853922777358      -0.111152268811886      -0.349884531549884     
 -0.156469860440996       6.890477271502475E-002  0.306106413110246     
 -0.208006871262322       5.786662273227901E-002  5.517716504168276E-002
  0.410652627238435       0.169973104237887      -8.891336167344958E-002
  0.377460130171017      -8.195675632027330E-002  8.772685337583123E-002
 -0.375579608130917      -9.190404032776578E-003  3.171888355921597E-002
 -0.701097876240304      -0.107479273632401      -4.330438149593096E-002
  3.858168793068945E-002  0.122521158614620       0.319491485305746     
 -0.131025173752145      -2.647990336598113E-002  0.371427457776483     
  0.203668729187388       0.155045931105083      -0.420117826834582     
  2.441791121517021E-002  1.272148006582506E-002 -0.243349126995727     
 -0.233980353767530       9.637041589982401E-002 -7.260294554032294E-003
 -4.842514248901242E-002  8.763667909041221E-002  4.424442115830687E-002
  0.236817203384055      -9.143285299131268E-002 -0.140675296827484     
 -6.524834163757449E-002  6.536179133967868E-002  6.686881822785183E-002
  0.227173252968341       5.563849408902032E-002 -0.206762725019112     
  0.306757005270711       0.230045924479971      -0.194469661913256     
 -0.226489156800514      -0.351358840429373       0.229178360882924     
 -0.233507944164028      -0.205803718089113       0.240543829225910     
  4.134491493063572E-002  4.131556463574881E-002 -0.178180349072193     
  0.124443896858333      -0.179193127658274      -0.292217344507942     
 -0.233139730295755      -8.487680964299234E-002  0.327972118742902     
 -0.141081392869691      -0.133554423223593       0.173144200230802     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -57.3473321089688       -95.9972515260942       -71.3860898458937     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.67104997318952       0.891797540847802       -1.21435002692479     
**************************************************
     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
--------------------------------------------------
  2.000000000000000E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.88299432987246       8.075819878005526E-003  4.892733233671732E-003
  2.085979464174258E-016   8.00028240353769       6.479167549979508E-004
  3.933277983247645E-016 -7.811475714606097E-015   7.93394691788589     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.78656278516824        2.00799421459454        5.86500374332654     
   1.83933407333427        1.99912653845425        1.90010343630685     
   6.04310703842728        6.00457404474196        6.03869814488441     
   2.11380829903862        6.00626810417585        2.09011528444200     
   2.04631825829270        5.99880799667035        6.08319754472664     
   6.00607975365322        6.00510633701331        2.11089098477182     
   1.88813718504574        2.01041596739069        5.83422728338094     
   5.82014316646589        2.00112225615085        1.85763514221343     
   3.93643856566686       7.464049731609106E-003   3.96505820561120     
  2.171123072106811E-004  3.125235447067225E-003  1.144804064480123E-005
   7.88045554851102        8.00828418992442        3.97612751000131     
   3.94081399763199       8.318082897977808E-003   7.93468983224324     
   3.93974583791360        3.99879997089813        3.96863222888439     
   7.87774152686568        4.00238325549090        7.92636550976069     
   7.87734214503228        4.00416316911361        3.96454325336819     
   3.94109696388217        4.00567302301675        7.92940552040144     
   3.69732256136412       0.280068848158608        5.99076312062135     
   7.61728818265216       0.287784522329444        2.02039655714026     
  0.277101499496403        7.74265066332115        5.92754967403454     
   4.22893966768870        7.75354950865539        1.97781598179115     
   5.87808861851959        7.72811789065257        4.24457428414444     
   1.94423035894948        7.76179578413767       0.248902754939587     
   2.00158879133275       0.253428043191196        3.70521871920734     
   5.97072603938704       0.299318813172923        7.70263450006940     
  0.232139991598000        4.23020045609261        5.91188299723874     
   4.21416249456200        4.25357724415605        1.94993629444348     
   3.66058046149927        3.73534937950598        5.98755465249002     
   7.63310772836740        3.76389224883328        2.00607437412044     
   1.99310511368504        3.73118776313268        3.71765476392656     
   5.92204510537055        3.73853571685895        7.67728323708769     
   5.88268137930611        4.27190731058853        4.24446087591102     
   1.96441625053835        4.25917090361345       0.234774066829980     
   7.64446623845207        1.99899544725426        4.25314801998289     
   3.69115267873055        1.98918768314790       0.292033598663734     
  0.236272293881733        6.03400321978772        3.67616803077810     
   4.18139764003830        6.02338549226855        7.64126346667351     
   3.67204680599415        6.00002489570635        4.20290758136955     
   7.61416017187533        6.02273219087163       0.244226554863100     
  0.293863642006024        2.01689234147394        7.68481691004762     
   4.22433610222704        2.01376575374868        3.74706990452349     
==================================================
     Total energy (eV)
--------------------------------------------------
  -279.861556833865     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -7.879340039358770E-002  8.312801119702711E-003  8.977139414424904E-003
 -0.116700392279039       4.277446081326038E-002 -1.518377601938302E-002
  6.648775094817951E-002  2.529304757545005E-005  6.655583655220532E-003
  3.130232642933448E-002 -5.040690584088284E-002 -0.176866674510476     
  7.941450513224130E-002 -5.149716221159527E-002  4.308729748885066E-002
  1.709473274801358E-002 -6.936355157379893E-003  0.103973334168399     
 -3.569245615105725E-002 -6.908797896720816E-002 -0.128689550114769     
 -2.181024533161842E-002  7.410150131662632E-002 -6.215776188117748E-002
  0.216913387385285      -7.039263035013858E-002  0.248190315852903     
  0.194213313734518       0.128872764019156       3.192739127010204E-002
 -3.561226977280377E-002  0.112489691294040      -5.792452605891749E-002
  0.135245857954173       3.555647911541656E-002  0.134048590527737     
  3.426402909171347E-002  0.102376358300171       4.397132446911114E-002
  0.147419413890158       0.108206743322303       0.121074123936439     
  7.068862465618744E-003  5.216826272697512E-002  1.834122133983233E-002
 -1.578238901215747E-002 -6.886441135743057E-002  7.846874902418409E-002
  3.893085380220086E-002 -9.833212670812534E-002 -0.445920092760148     
  0.152904360090038      -0.117744186057716      -0.353942035833106     
 -0.164516308808760       7.107272524032515E-002  0.305574142020297     
 -0.218542626590044       5.859753391321118E-002  3.702093620727146E-002
  0.415469479067348       0.181983576966838      -9.151320873781993E-002
  0.384468754923002      -9.010612727982290E-002  9.924082783768498E-002
 -0.376744534640309      -7.780853439990864E-003  3.014494854197313E-002
 -0.731209119045199      -0.115766775803741      -5.209668031557198E-002
  4.764176428173348E-002  0.136321099492001       0.321377486355110     
 -0.135684284252946      -2.357400187868902E-002  0.378137744543797     
  0.214170533432567       0.163402204590940      -0.432380036447138     
  2.012065548200370E-002  9.484733813469840E-003 -0.237820091348117     
 -0.225262969190553       0.102028954493013      -1.194410585215144E-002
 -3.624067556936168E-002  9.142838643444207E-002  4.077706540645507E-002
  0.230688530144875      -9.677949423960384E-002 -0.147618004347735     
 -8.530963410221669E-002  7.197214781639101E-002  7.711889365674802E-002
  0.222109622843540       5.686373617377793E-002 -0.203326037440190     
  0.309688115801067       0.242847963468947      -0.190491618095519     
 -0.222037053573989      -0.374520382615907       0.227686126651425     
 -0.231050503888239      -0.217495587608500       0.241404538035948     
  2.699252665821061E-002  4.235151574799526E-002 -0.169311925549244     
  0.115765962092805      -0.195091782544493      -0.290884482994473     
 -0.233988921433184      -9.039727349097368E-002  0.330843679175324     
 -0.134655422508487      -0.142708790020612       0.163278767123748     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -57.2836256966160       -95.6908621523846       -70.9417482903981     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.86755429466056       0.950829848973245       -1.16264385661765     
**************************************************
     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
--------------------------------------------------
  2.000000000000000E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.88269115287012       8.754555670745654E-003  5.320377145481454E-003
  4.273988343329921E-016   7.99931882920117       6.056132173620122E-004
  1.044253196500647E-015 -7.855193617777867E-015   7.93359625873167     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.78638509469735        2.00840026715213        5.86500048989835     
   1.83882537016934        1.99883281502541        1.90042328765857     
   6.04318483081158        6.00425508295809        6.03834271551803     
   2.11505912926222        6.00603775625884        2.09128970447849     
   2.04527527868700        5.99801796052779        6.08334207124649     
   6.00626631325118        6.00475817259830        2.11076135517661     
   1.88854713518656        2.01100853210188        5.83473744754853     
   5.81966061836965        2.00100480397692        1.85764167170217     
   3.93591776538579       8.109833276509130E-003   3.96480691887437     
  2.561821927124174E-004  3.341504635433927E-003   7.93356104237147     
   7.87995673039505        8.00799424390510        3.97660885798629     
   3.94060555132523       8.978068573233034E-003   7.93446023291852     
   3.93945687840686        3.99830095215576        3.96857917084364     
   7.87703184107282        4.00210633686044        7.92541602012046     
   7.87660929919742        4.00403909847957        3.96420591049808     
   3.94090554585804        4.00560918001770        7.92875480814855     
   3.69850511957810       0.281436280505037        5.99072124598354     
   7.61678119126698       0.289928900994845        2.02043959390477     
  0.278283697699515        7.74196338205378        5.92825074106322     
   4.23062356029999        7.75362114446556        1.97989400119282     
   5.87809272727207        7.72655944643159        4.24543024970769     
   1.94498538821729        7.76258472127393       0.247700795964164     
   2.00092766418846       0.252801764717191        3.70518284588977     
   5.97180869818845       0.302372211259747        7.70476306065697     
  0.229893867627528        4.22737353567196        5.91158364998497     
   4.21480591191402        4.25239204856574        1.95015988188742     
   3.65909090194305        3.73472038960855        5.98730846731707     
   7.63362794327044        3.76539728781742        2.00476900073961     
   1.99196891845931        3.73019859113294        3.71847911190763     
   5.91997313637531        3.73812555317458        7.67761997752046     
   5.88280448627705        4.27223532645463        4.24533290921029     
   1.96625425590282        4.25855785028234       0.232692985653206     
   7.64476345030087        1.99868336004457        4.25230500148358     
   3.69061651279407        1.98831465997003       0.291754467084050     
  0.235565919602675        6.03556525141561        3.67619588946171     
   4.18086368242673        6.02443632855088        7.64106532258075     
   3.67364219154459        5.99942192227496        4.20189205041026     
   7.61566271564901        6.02358974730016       0.243844969265116     
  0.293946939162312        2.01782266550224        7.68427405543882     
   4.22339053249819        2.01451108102333        3.74901567605980     
==================================================
     Total energy (eV)
--------------------------------------------------
  -279.863217970633     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -7.791793381229294E-002  7.484050639963836E-003  8.252239625320934E-003
 -0.115378261786908       4.350373204303139E-002 -1.556547208677321E-002
  6.088356859579082E-002  2.700258866349665E-003  6.800015965351328E-003
  2.602885863356768E-002 -5.254559788713602E-002 -0.188242430418547     
  8.947514846864017E-002 -5.327036115432863E-002  3.846342796047978E-002
  1.762875056149785E-002 -5.496521614307566E-003  0.105609349144143     
 -3.766016789062093E-002 -7.750259579796755E-002 -0.132268269642679     
 -2.642565996713650E-002  7.830230970069912E-002 -5.816213643811728E-002
  0.231561752310815      -7.584111865036697E-002  0.267398477612327     
  0.206306418004271       0.138940770353614       3.503674270877265E-002
 -3.912024346135150E-002  0.122111684122847      -6.066936372390107E-002
  0.145310600056043       3.861160791840808E-002  0.141759804879333     
  3.620232589753034E-002  0.109386413531725       4.750816193567528E-002
  0.156711642105443       0.114872638556984       0.132387188926725     
  6.505097442455099E-003  5.516786147297788E-002  1.847671484716463E-002
 -1.600399989658807E-002 -7.153300140947241E-002  8.235274881766658E-002
  3.528806805008627E-002 -0.101351133714853      -0.457339923018968     
  0.158469020908746      -0.123838398677886      -0.354735298036273     
 -0.171637218816494       7.284179362191401E-002  0.300676331786114     
 -0.227857445755636       5.990462229904072E-002  1.943282312980495E-002
  0.417596587043998       0.193000164576954      -9.419857688318879E-002
  0.389709698669356      -9.840563848547929E-002  0.110210542345378     
 -0.373492636259523      -6.193710326748686E-003  2.851873353688182E-002
 -0.758742910360746      -0.123506963872678      -5.992292054650290E-002
  5.576880332067511E-002  0.148380418705121       0.325335293829950     
 -0.139370841560473      -2.037633363002464E-002  0.389029853568950     
  0.223528154411731       0.171593174091116      -0.447884338585157     
  1.665778707582113E-002  7.365357038064168E-003 -0.235317260708901     
 -0.216398518374907       0.107902581312244      -1.603740805934284E-002
 -2.511082805178505E-002  9.566921196348917E-002  3.902711365352686E-002
  0.224487893550371      -0.102559736381155      -0.155275561538672     
 -0.102423943092224       7.796092980572045E-002  8.558356571473731E-002
  0.215673734858962       6.164599066421091E-002 -0.199010869002266     
  0.310790463417780       0.255554589922811      -0.185183082500068     
 -0.216152483543147      -0.401057381152220       0.225710628904387     
 -0.227130902342199      -0.229588935061767       0.241298885735014     
  1.326734487462967E-002  4.151935380984208E-002 -0.161392200238849     
  0.108462676417159      -0.212850224036429      -0.292297146925691     
 -0.235844457567519      -9.099184881200918E-002  0.335815563216840     
 -0.128861267489306      -0.149499930412748       0.154191342219080     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -56.9685215585775       -95.3962177501359       -70.6859919301840     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.08736382805498       0.963109905849121       -1.11510389890498     
**************************************************
     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
--------------------------------------------------
  2.000000000000000E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.88239503444703       9.435297968172798E-003  5.750484635251805E-003
  5.367774407110119E-016   7.99832477575905       5.978863166400509E-004
  1.857817846008271E-015 -1.073683128346861E-014   7.93324382041820     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.78622553186615        2.00879618674348        5.86502142214999     
   1.83832831088113        1.99854087020751        1.90072283259639     
   6.04326351222296        6.00391834001307        6.03802080822590     
   2.11631839306942        6.00580165712786        2.09251124815736     
   2.04424143031651        5.99719774247925        6.08353215491522     
   6.00644583517983        6.00439421950879        2.11063737679664     
   1.88896356407101        2.01157378672880        5.83525283518374     
   5.81919081207995        2.00085535224501        1.85767043085541     
   3.93541612641039       8.771102197656949E-003   3.96454443325295     
  3.120038631807174E-004  3.577825753228599E-003   7.93316331094341     
   7.87944228759813        8.00764556113364        3.97714158253047     
   3.94042209190522       9.631426416211000E-003   7.93423479163972     
   3.93918232371459        3.99779884735355        3.96854036145788     
   7.87630171088591        4.00183995384611        7.92449622356486     
   7.87586223180385        4.00389470952463        3.96389778146821     
   3.94071693843957        4.00553805225226        7.92812148915482     
   3.69970586270954       0.282754859451149        5.99062887635195     
   7.61632175150786       0.292072324776431        2.02046243385019     
  0.279422816977431        7.74123039093369        5.92906170796774     
   4.23220368795910        7.75364951053941        1.98203631534508     
   5.87816982213109        7.72501410000225        4.24630968784849     
   1.94586713308296        7.76334324233297       0.246556807057367     
   2.00024094566086       0.252080784604842        3.70507286993315     
   5.97278811583302       0.305412428010751        7.70689106426696     
  0.227701348760380        4.22458215026716        5.91137030576681     
   4.21544225731197        4.25121682977924        1.95044087206750     
   3.65770926875770        3.73409489997651        5.98702471120005     
   7.63411122687198        3.76688171674992        2.00344187031757     
   1.99080171657311        3.72923847775908        3.71935630270168     
   5.91791767923835        3.73770954601760        7.67800690687140     
   5.88295966386744        4.27252813108636        4.24619159342117     
   1.96810999227132        4.25794106624148       0.230587635997911     
   7.64508611230912        1.99837879339631        4.25141852447362     
   3.69006955271291        1.98750714375694       0.291481823710680     
  0.234751726373346        6.03704220749174        3.67629690423927     
   4.18028266647810        6.02543444504702        7.64094610575029     
   3.67525595581441        5.99881412113991        4.20087364039630     
   7.61723998142640        6.02440845096821       0.243440114631247     
  0.294014308334235        2.01877698517477        7.68377708077107     
   4.22243694310470        2.01524555616871        3.75098560911700     
==================================================
     Total energy (eV)
--------------------------------------------------
  -279.864904212700     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -7.337321668595956E-002  7.332965813884476E-003  5.503463992746692E-003
 -0.119012474331148       4.639453422157747E-002 -1.833187960431310E-002
  6.095347943642045E-002  2.827906304683373E-003  1.024064877905755E-002
  1.759269753966950E-002 -5.528347890388696E-002 -0.196638084782148     
  9.142675921370749E-002 -5.696867272090733E-002  3.274455943257684E-002
  2.004799029218766E-002 -5.755195074050684E-003  0.105662077273250     
 -4.155240155595929E-002 -8.386594758912357E-002 -0.135052011434812     
 -2.425213732940041E-002  8.456886753594270E-002 -5.280822475998946E-002
  0.245888537776302      -8.046188772405499E-002  0.286683982102081     
  0.218451318854680       0.150194596802615       3.814014014699411E-002
 -4.104286280003889E-002  0.131898054693979      -6.483447883263602E-002
  0.152638127575155       4.121683909640803E-002  0.148622733334330     
  3.743613484515504E-002  0.115445205094365       5.048214541199108E-002
  0.166058946093045       0.125129794784345       0.140587738148227     
  6.612827082300709E-003  5.755446600511167E-002  1.861481406078728E-002
 -1.617000007790444E-002 -7.638806372629871E-002  8.825208716043643E-002
  3.204090106483543E-002 -0.105252532837774      -0.468482888190862     
  0.165061341313641      -0.131338988414618      -0.353922509969856     
 -0.180042597380498       7.494419943892486E-002  0.293160041439176     
 -0.238091878152939       6.113049937263875E-002  1.887505147822179E-003
  0.418344022221165       0.204120597241546      -9.697762300753601E-002
  0.397426850671266      -0.107328873769853       0.122101049795907     
 -0.370163545150697      -3.646937823866518E-003  2.657240475564285E-002
 -0.789937842137437      -0.132711124639808      -6.932160988338652E-002
  6.494270562747570E-002  0.161847684713979       0.328891593472301     
 -0.144061941357037      -1.725053329545068E-002  0.398919632814671     
  0.233702392283201       0.180321198682392      -0.462176337267631     
  1.274491339106220E-002  4.315004549365915E-003 -0.232689070942321     
 -0.208550350279416       0.113848270800916      -2.083243287328410E-002
 -2.244728382170194E-002  9.975243035576403E-002  3.543640141229509E-002
  0.219457650245183      -0.108418429244008      -0.162760262587081     
 -0.113363995778290       8.438117266726003E-002  9.646362052297980E-002
  0.209611856942712       6.776240266845569E-002 -0.194372377917451     
  0.314532756011249       0.267281660609238      -0.180924405780311     
 -0.210048575636127      -0.429006801200563       0.223520858567308     
 -0.224303474703986      -0.241025720672845       0.241844821250260     
 -1.256706429972461E-003  3.989177027211183E-002 -0.152277581008754     
  9.919611547957689E-002 -0.231209052230236      -0.290668031069837     
 -0.235546741750569      -9.550996215749079E-002  0.338621049596253     
 -0.122530242667978      -0.155806826260157       0.143551099709964     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -56.7867318695828       -95.0206058634116       -70.2557999479671     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.28218415920060        1.04881716607457       -1.04200073295220     
**************************************************
     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
--------------------------------------------------
  8.653288935148766E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.87800984620417       1.659924170675454E-002  9.983423050603414E-003
  5.278752010392759E-014   7.98679459226712       4.573167619906769E-004
  1.566271769025387E-013 -1.728804384559709E-014   7.92843717286792     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.78298941444065        2.01241725422154        5.86399798534306     
   1.83277306907506        1.99535516989778        1.90349062283704     
   6.04289296917941        5.99951792349347        6.03362415975808     
   2.12886606961942        6.00239047206150        2.10405604396284     
   2.03378314232904        5.98777691486376        6.08436705548488     
   6.00750812766425        5.99977541629555        2.10969314580620     
   1.89284278040178        2.01656585637043        5.83894882610331     
   5.81318417180522        1.99998093877656        1.85780664739683     
   3.92958888108451       1.513823306361313E-002   3.96143065831740     
  9.229530221589426E-004  5.936274938417564E-003   7.92804743802646     
   7.87297438592305        8.00325384123438        3.98126768181801     
   3.93755410839362       1.574791325908845E-002   7.93090978975102     
   3.93591664859115        3.99223209200272        3.96773648556477     
   7.86794233354234        3.99861736217156        7.91431883862553     
   7.86659404326055        4.00215548667107        3.96038005188252     
   3.93820307936199        4.00405614543528        7.92048927813777     
   3.71107267815061       0.295373269092237        5.98515726644589     
   7.61134876504952       0.311124442120353        2.01782299244417     
  0.288800149080683        7.73358617783366        5.93755161762961     
   4.24412585601123        7.75276586536756        2.00272271968418     
   5.88190458492228        7.71081492483671        4.25367548007309     
   1.95855392441752        7.76765795361597       0.236036098232940     
   1.99161561398850       0.245964987801867        3.70358169424934     
   5.97345438425665       0.333653592139795        7.72671712698097     
  0.206545112099427        4.19743382294297        5.91051233207073     
   4.22094084593779        4.23869263927108        1.95492359307111     
   3.64587475760903        3.72939961306330        5.98028670056765     
   7.63793163419571        3.78089822574309        1.98893275552798     
   1.97768770560071        3.71924109654639        3.72623795962878     
   5.89615527322375        3.73369279611085        7.68045643252526     
   5.88578891072724        4.27245701179383        4.25306385713082     
   1.98508883256924        4.25253882856866       0.212733664459380     
   7.64816936734667        1.99606288094860        4.23968823692559     
   3.68614142989570        1.98215975560273       0.287828057244145     
  0.224730586655971        6.04500937805357        3.67830584416677     
   4.17218823521404        6.03170188096736        7.64253468133419     
   3.69133940875165        5.99173230597875        4.19029415966145     
   7.63127948354783        6.02936518935901       0.237327845856674     
  0.292233789540531        2.02620081989350        7.67981403744791     
   4.21124381133947        2.02140804080882        3.77114606658971     
==================================================
     Total energy (eV)
--------------------------------------------------
  -279.891238775148     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -2.754513303795267E-002 -5.541103558706835E-003 -6.109061234613499E-003
 -0.126861410222847       6.341738735907961E-002 -3.986125858551045E-002
  2.823208256505625E-002  1.816250292194277E-002  4.184928798895821E-002
 -6.957615665860113E-002 -7.904362967129297E-002 -0.286342606155027     
  0.143700971638496      -8.178374809953440E-002 -4.528872064811798E-003
  4.757697944090611E-002 -2.706307126217278E-003  9.888099101584459E-002
 -9.157081518144958E-002 -0.149998727151761      -0.157064731675639     
 -2.872692596576753E-002  0.140687608666190      -1.455869413580966E-002
  0.403168050053401      -0.111007006206973       0.474048844337325     
  0.294198393486062       0.238739250117764       6.621710084652863E-002
 -5.462157889194284E-002  0.214969581703367      -8.919826245323434E-002
  0.254868389536471       0.103363929013193       0.177892124575521     
  5.323441059885838E-002  0.167589372837198       6.835160729925376E-002
  0.217225328291809       0.232635747393919       0.241421853543060     
  1.949892855958377E-002  7.278777947455313E-002  1.699203717190956E-002
 -2.978886450789763E-002 -0.118719795080570       0.145854339253863     
  5.099901293687493E-004 -0.158725755004629      -0.465873780372756     
  0.226633793162460      -0.206832980208509      -0.273269648810212     
 -0.252664894933743       0.100384178002396       0.148727181993158     
 -0.322829137482320       7.799195685245207E-002 -0.216496449107313     
  0.395046282683818       0.295118785993210      -0.124030818765688     
  0.295730019668761      -0.182075381566095       0.219887063765758     
 -0.345967237469025       1.320696963251774E-002  6.036641481741752E-003
 -0.891262360355516      -0.218140930780864      -0.149578247037517     
  0.151306115557111       0.275540923195038       0.301944051218271     
 -0.186306898551078       9.502115330507564E-003  0.451709298161996     
  0.311559679050393       0.260497357379985      -0.538665476829367     
 -2.763381021760453E-002 -3.131489038893051E-002 -0.161523197704426     
 -0.149966026715126       0.176300810385542      -5.836386064440034E-002
  0.128784468027145       0.134693309515665       1.385638149977910E-002
  0.174762512274528      -0.162272279239372      -0.229959682960530     
 -0.308263553177971       0.124043033124570       0.166870222610947     
  0.135100656760710       0.171714094197083      -0.134493944443838     
  0.307058098609969       0.399924210556126      -0.132139072852140     
 -0.128810656376971      -0.700506282257810       0.189995093849004     
 -0.152587550388506      -0.378151574498722       0.212937835907074     
 -0.127382753816795       3.730101656135967E-002 -7.430887762107911E-002
  1.560086521554979E-002 -0.273954652403567      -0.268585022451027     
 -0.216739424537517      -0.246905194709525       0.346292124129740     
 -6.624683215193275E-002 -0.221545830041857       3.745405801783227E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -51.9326004673103       -87.7464896005886       -67.9413119386396     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.16956935870943        1.85789159443058      -0.847441363128805     
**************************************************
     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
--------------------------------------------------
  8.720055478245503E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.87216949687606       2.363447702623308E-002  1.421464915417857E-002
  5.137602434777679E-014   7.97248321029324      -4.500247281471482E-005
  1.559421703917552E-013 -1.894681958096939E-014   7.92116931231529     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.77846149161762        2.01491105075970        5.86048050097761     
   1.82693947973146        1.99115224292755        1.90506600536157     
   6.04156531045176        5.99310287741831        6.02732731607974     
   2.14065920247309        5.99688004437666        2.11372394877852     
   2.02268720291356        5.97525907620702        6.08300343449072     
   6.00714677926590        5.99292170955904        2.10811429366625     
   1.89691997048327        2.02044103425627        5.84023555920232     
   5.80544477407908        1.99897611360764        1.85662811604528     
   3.92346081185161       2.083959693667016E-002   3.95750887791616     
  2.070338024094121E-003  8.342153756738305E-003   7.92076196585113     
   7.86504393481585       2.378057910912812E-002   3.98301695891609     
   3.93415026013499       2.211227194309588E-002   7.92583176074883     
   3.93156888550478        3.98586971434697        3.96578334312674     
   7.85812610475392        3.99425491374435        7.90257747865135     
   7.85559775251635        3.99892161247076        3.95565251672205     
   3.93555735227682        4.00088621911670        7.91088708739451     
   3.72127634337208       0.304532003970940        5.97192008063307     
   7.60790497829423       0.324639413091170        2.01285431370491     
  0.294380693282606        7.72446177642328        5.94411737483805     
   4.24911934261448        7.74989342134376        2.01872793083476     
   5.89037979283904        7.69807700042147        4.25750821799436     
   1.97342959185190        7.76513365597849       0.229288059145475     
   1.97964899321298       0.240653645659662        3.70126115502024     
   5.96032797238961       0.358127789497204        7.74306952928534     
  0.187422890386690        4.17260006493113        5.91048551927795     
   4.22438437099322        4.22396422621718        1.96371909482497     
   3.63845784118632        3.72702668724449        5.96585612138699     
   7.64015052813428        3.79275969326823        1.97243986193510     
   1.96286761113030        3.70887587484443        3.73127357042352     
   5.87512810084327        3.73055366311563        7.68013230409428     
   5.89018151037419        4.26682804941605        4.25555613794541     
   1.99634599786765        4.24853608167923       0.197795387742554     
   7.65234258782150        1.99530712648403        4.22506867901342     
   3.68490453488044        1.98267043604011       0.283203105151477     
  0.211246461559667        6.04060718833469        3.68207388838317     
   4.16362810270804        6.03142392552086        7.64575887130743     
   3.70475229569469        5.98298677066317        4.17764818734189     
   7.64305609738834        6.02934061777896       0.228425247038114     
  0.285740339813170        2.02738969680158        7.67694554193394     
   4.19935428233606        2.02434673168801        3.79016880371389     
==================================================
     Total energy (eV)
--------------------------------------------------
  -279.930202427749     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  9.706049259445392E-003 -1.277356049997286E-002 -1.187571350354276E-002
 -0.114118204048863       9.110896851508508E-002 -6.073322937901295E-002
 -2.283535221523803E-002  2.216539543408387E-002  7.505537488719594E-002
 -0.151114843920786      -0.112810407169702      -0.355389227332381     
  0.204121208401793      -0.103538498901215      -2.819074736795261E-002
  5.233314837007716E-002 -9.542147853044388E-003  7.720240914719513E-002
 -0.127395694835683      -0.194605996109386      -0.165479873511100     
 -3.352207862871739E-002  0.201759520936493       2.709730764312045E-002
  0.516458200050033      -0.142047732878113       0.648768063768933     
  0.271198660591879       0.292589287358502       9.679634587646713E-002
 -3.360928583314834E-002  0.253871416805685      -0.109074218044903     
  0.363283794500031       0.147877670620406       0.126881044288824     
  7.130675797152154E-002  0.223694176853518       7.520512880279182E-002
  0.239261380527341       0.347943176867519       0.357457834929211     
  6.028090717372500E-002  9.131524407518415E-002  2.196688633538948E-002
 -7.245177113191557E-002 -0.119566790889366       0.206221172372545     
 -3.533233267450332E-002 -0.205393693733487      -0.319408982568371     
  0.259748103182199      -0.275897718225254      -0.172693815669809     
 -0.305538595644967       0.130025307264384      -1.241387759760614E-002
 -0.367767000649275       8.522381787453712E-002 -0.442676102680292     
  0.209179424160480       0.363636417674712      -0.152803808773381     
  4.889647186847398E-002 -0.220975333671726       0.278978016555832     
 -0.194236783357580       1.488949290141502E-002 -8.024576136187725E-003
 -0.733377536397013      -0.314311321371142      -0.214980997830440     
  0.225680150117461       0.350177749019259       0.152156525394475     
 -0.221342648623326       3.928172556029338E-002  0.328277512041445     
  0.354338685501379       0.308888072998865      -0.416575803041590     
 -7.280815589372629E-002 -7.370081574771846E-002  1.037160088967757E-002
 -3.411928514428141E-003  0.235954147967261      -8.655434385313336E-002
  0.388788232129443       0.149948005674377      -1.487388951337423E-002
  2.055331167710771E-002 -0.200020655910110      -0.278303618769498     
 -0.537985320553211       0.127992446765593       0.215340518859256     
  4.542233894030780E-002  0.255620558923071      -6.702923364308011E-002
  0.251134402570553       0.432469663116421      -9.157631878777744E-002
 -2.479987977644403E-002 -0.866386336424168       0.143897316067899     
 -7.270137042030930E-002 -0.438888078027091       0.167302376353738     
 -0.218387723347563       7.516740577380306E-002  4.041256590507620E-003
 -6.929952061532392E-002 -0.242216660621364      -0.227615473260831     
 -0.165465102469407      -0.403322455885232       0.312452031105977     
 -1.212114996749092E-002 -0.306551738121871      -8.647563704697836E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -47.2016459414454       -79.1094358693672       -63.6140072766160     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.43816580072486        2.26659562876482       -2.05133139943932     
**************************************************
     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
--------------------------------------------------
  8.720055478245503E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.86481295389533       3.034201774262175E-002  1.842020927075765E-002
  5.386995136694206E-014   7.95631114276275      -4.895711577787747E-004
  1.559689393160242E-013 -2.630403779422130E-014   7.91155450624399     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.77259279177454        2.01647600492749        5.85458573125505     
   1.82017987207915        1.98622565319741        1.90559148409979     
   6.03921835944858        5.98518158415066        6.01947043895303     
   2.15218162172423        5.98895681828394        2.12175703867634     
   2.01147432578593        5.96058418524037        6.07950545329132     
   6.00557337640111        5.98466710119876        2.10526746140382     
   1.90036017724167        2.02305530465920        5.83935442005473     
   5.79694476310156        1.99797130333133        1.85466372247717     
   3.91766842256698       2.656249813761773E-002   3.95354877443359     
  3.681915813798569E-003  1.155082793168154E-002   7.91089962579876     
   7.85609211497244       3.164716629471940E-002   3.98330107844881     
   3.92984726264708       2.871920354461384E-002   7.91919219713304     
   3.92708915839959        3.97887815697144        3.96301466882247     
   7.84724714426812        3.98969269568478        7.88987329254065     
   7.84348653664983        3.99437369754508        3.95001560707891     
   3.93242423803275        3.99634645050902        7.89913951058332     
   3.72970511110366       0.310432282882637        5.95290975819940     
   7.60716160527732       0.331686972060421        2.00768275302805     
  0.294481044716255        7.71582487703931        5.94672998934026     
   4.24807967140842        7.74494033257974        2.02861567008207     
   5.90009334032983        7.68855473118965        4.25762040123359     
   1.98895257634134        7.75641573425728       0.227413419654728     
   1.96571923588613       0.235586311360140        3.69921862556535     
   5.93561813587344       0.375925311944262        7.75373012542053     
  0.170751342006325        4.15115819819901        5.90956104334648     
   4.22524790319051        4.20625138720588        1.97558556291402     
   3.63573306632829        3.72769583579079        5.94322928514212     
   7.64008047454304        3.80250903098361        1.95698866112262     
   1.94784039930276        3.70155472007980        3.73280182773098     
   5.85847894027700        3.72960338021952        7.67772441922564     
   5.89302465768303        4.25739861636937        4.25158424407268     
   1.99780862129323        4.24599355805075       0.185579719992708     
   7.65673857696018        1.99737654912797        4.20943599585390     
   3.68650937325898        1.98823787525142       0.277543213302836     
  0.198601316319552        6.02460328733968        3.68889918675038     
   4.15416369801513        6.02382694198346        7.64929206540165     
   3.71461378776709        5.97343966426888        4.16417911818066     
   7.65388022246109        6.02548605677997       0.216648011518907     
  0.277671471345579        2.02121520537607        7.67537292806429     
   4.18591547964255        2.02345429787584        3.80656384884389     
==================================================
     Total energy (eV)
--------------------------------------------------
  -279.981821764330     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  4.811313441276124E-002 -2.119325780207256E-002 -1.303054457837992E-002
 -8.134913904260593E-002  0.121754266058689      -7.261464729500973E-002
 -7.737936728223524E-002  2.625022278548977E-002  9.672913119452423E-002
 -0.238744227244518      -0.145724825799902      -0.402474990224608     
  0.249795713924094      -0.107608927955110      -5.750997342952670E-002
  5.222167130085568E-002 -1.822724692522570E-002  4.941167258174590E-002
 -0.153518310530351      -0.219873478897627      -0.171957868480523     
 -2.859464965001285E-002  0.251441995205055       7.804497838474617E-002
  0.560382673453583      -0.175245547039963       0.754695072290681     
  0.183589098566808       0.286226625405261       0.128858493906039     
  1.373557231478785E-002  0.224522716018485      -0.122738346394940     
  0.456022193460603       0.146561159365775       3.214661001927301E-002
  6.740639135369238E-002  0.263349782885431       4.160183617277511E-002
  0.256105455966635       0.444984510308833       0.475968817605598     
  0.117249052853749       0.133888234424512       2.812233559442889E-002
 -0.158372328574991      -7.771710305912402E-002  0.260047887035680     
 -7.999565645617979E-002 -0.239317812046211      -7.666710722951657E-002
  0.251270080283194      -0.317603583427302      -6.149714110958298E-002
 -0.322450371667214       0.149809738147351      -0.174702219179297     
 -0.379516863902277       8.660306646124169E-002 -0.629649552122572     
 -3.888326912891092E-002  0.396273689459536      -0.175605398706169     
 -0.248830837520028      -0.225618450834643       0.295490411010282     
  2.122566864864553E-002  1.144592884780333E-002 -1.887553789178956E-002
 -0.409902176032055      -0.395646934466806      -0.268022118318047     
  0.282881514581024       0.380906232506414      -2.500028398621384E-002
 -0.244450078427501       7.977494439748704E-002  0.146215967486156     
  0.352752094337632       0.318299944351460      -0.185309941496352     
 -0.118843375718757      -0.122233628079011       0.183374537902850     
  0.174114813585442       0.270282183462390      -0.105878515981976     
  0.540229123222496       0.143100096073052      -4.761612996590066E-002
 -0.147813856689024      -0.213489807026777      -0.289169417935301     
 -0.575660232156701       8.615411870020560E-002  0.232908043020823     
 -4.618283244998450E-002  0.267662910082608      -2.857320029681960E-003
  0.164510163518021       0.358308898361594      -5.893658637687915E-002
  6.513670813861380E-002 -0.872037226666080       9.115987527609117E-002
 -5.571035126444735E-004 -0.390147101649571       0.114608218994500     
 -0.270332217472651       8.909664532577827E-002  7.523146500023982E-002
 -0.163394206041901      -0.215064309294440      -0.174395000520233     
 -0.109296368232686      -0.453828936436161       0.257742963392334     
  4.137984763160738E-002 -0.326559907676587      -0.204910985361140     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -41.2780064309603       -68.1293481658105       -55.8456590682571     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.60181724371488        2.03860910739017       -3.45318694469146     
**************************************************
     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
--------------------------------------------------
  8.720055478245503E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.85586020499687       3.654862573914080E-002  2.232559887729149E-002
  5.439231718319686E-014   7.93789820888596      -5.996677693142338E-004
  1.557536987804910E-013 -2.054522036529859E-014   7.90067248734245     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.76640143082021        2.01750319790232        5.84753177977061     
   1.81286105130918        1.98077186042641        1.90557029020142     
   6.03569463126218        5.97560564485096        6.01125474481175     
   2.16330335683442        5.97978541852731        2.12806543307022     
   2.00106444107206        5.94450929518856        6.07467853207708     
   6.00247483092762        5.97415942433167        2.10180999543127     
   1.90275883328436        2.02429120097435        5.83732855321584     
   5.78758355413471        1.99672369138569        1.85210629884940     
   3.91225045174753       3.195251090050648E-002   3.95049551972981     
  5.834858902511227E-003  1.458096495165839E-002   7.89971228735617     
   7.84575181313757       4.009662426101670E-002   3.98240652676760     
   3.92586419398829       3.510935717297571E-002   7.91113866888083     
   3.92171842767921        3.97050228388110        3.96001304684604     
   7.83485317819420        3.98458968383308        7.87668820898592     
   7.83103913866871        3.98880312304194        3.94422396333239     
   3.92837867313770        3.99027731972957        7.88677361125012     
   3.73656159159537       0.312412689492248        5.93160219850442     
   7.60833642528036       0.332835024342616        2.00246107449944     
  0.289641379596207        7.70899371821310        5.94529174812278     
   4.23957119226718        7.73989138365495        2.03017150835399     
   5.90844596496213        7.68340191153990        4.25573133639894     
   2.00098277251880        7.74273942916051       0.231193905204447     
   1.95309255376322       0.232268484271015        3.69786222239068     
   5.90320178453646       0.385874984850895        7.75972002145868     
  0.157382464519799        4.13405264553822        5.90637669928972     
   4.22386888091482        4.18858893163605        1.98836715997874     
   3.63555678624637        3.73206934640415        5.91659833898072     
   7.63667474666119        3.80958108387724        1.94535624903525     
   1.93430536057993        3.69728398234297        3.73136511721499     
   5.84657818512021        3.73274327662491        7.67544295203785     
   5.89067912251339        4.24406019990775        4.24166571261339     
   1.99064886238626        4.24267689022734       0.178212824036396     
   7.65924471281780        2.00054152315262        4.19295762849346     
   3.68923382287675        1.99846974059619       0.270867216322047     
  0.188462139309872        5.99581600630809        3.69792549354859     
   4.14428795586377        6.00968622917032        7.65356977669751     
   3.72132045388564        5.96345868221554        4.15140706632622     
   7.66169627473894        6.01775030812159       0.201294389791696     
  0.266415015716523        2.00681099814680        7.67612781177581     
   4.17158834441965        2.01762277344477        3.81947124663400     
==================================================
     Total energy (eV)
--------------------------------------------------
  -280.041988336357     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  9.190881324070684E-002 -3.214176629421065E-002 -1.092887827858331E-002
 -4.558865300248720E-002  0.147219536665621      -7.278422046574612E-002
 -0.125493715610694       3.385279474845313E-002  9.320152070578949E-002
 -0.335322995226297      -0.174420488049830      -0.431711002380589     
  0.264339332069659      -8.384624139535864E-002 -9.063221247058068E-002
  5.723245512137581E-002 -1.286284721793855E-002  2.128796390856671E-002
 -0.181777173688875      -0.238742977464171      -0.174340907430171     
 -1.962517851109873E-003  0.278804453318352       0.139547462358359     
  0.566430067904036      -0.208956635998976       0.741665400131991     
  5.034449059862891E-002  0.226104802392637       0.156334139068298     
  9.872113472414251E-002  0.111366278173856      -0.146852615425864     
  0.459345433089168       0.118601170617551      -5.068936000780382E-002
  5.765377665508611E-002  0.291701933750736      -4.334304823075236E-002
  0.289227850558578       0.505287842333759       0.612141706739105     
  0.153175737662173       0.174400995312243       1.876632793079434E-002
 -0.264512079983061      -5.552378806112106E-003  0.306531664377950     
 -0.136009913472147      -0.249896927991787       0.166257887867978     
  0.198749710910910      -0.331506271572616       5.810212247812179E-002
 -0.292240670424432       0.141099318880601      -0.314039136031708     
 -0.348175758081951       6.640894137278948E-002 -0.668884172492856     
 -0.268702272478132       0.373746118748900      -0.192772201165187     
 -0.487481424672910      -0.207659394809475       0.264206522514725     
  0.188031946687742      -9.279945524019160E-004 -2.167046936181348E-002
 -5.862236195999669E-003 -0.448885581922907      -0.318009250919958     
  0.320793801994463       0.363653582422773      -0.189259981737285     
 -0.266814251718128       0.107296762417849      -9.711333400811091E-002
  0.317941145911787       0.296334416606187       0.164779011217199     
 -0.159975600100635      -0.167725609962860       0.316285278099697     
  0.353153480835704       0.267067562468411      -0.116208653253750     
  0.556428528287837       0.103801604684550      -9.427360167765149E-002
 -0.270043186384977      -0.199023685482539      -0.251486708086802     
 -0.444913888434015       2.073545762586270E-002  0.218662143808764     
 -0.126116390086001       0.236061807976074       5.893564413974822E-002
  6.370162911590925E-002  0.222090498751342      -4.312671423710284E-002
  0.125827072742957      -0.687702839188247       4.492309572082986E-002
  5.342374686660955E-002 -0.287829143246066       5.809810167808358E-002
 -0.290486864464002       6.835222914352028E-002  0.131302234820333     
 -0.258664987878128      -0.202824720416450      -0.110503680765944     
 -4.315709922127041E-002 -0.363259781712358       0.177280946285389     
  8.885517836360250E-002 -0.250067606140720      -0.305100771259140     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -34.5841995881667       -56.3233766340641       -47.2990968860529     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.06726198328575        1.18389011757233       -4.60514632740488     
**************************************************
     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
--------------------------------------------------
  9.119661245103791E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.84541096682086       4.251208997454647E-002  2.641912707469744E-002
  5.404370986680441E-014   7.91805021210327      -4.558661144979013E-004
  1.563629640984735E-013 -2.213550911909167E-014   7.88801878763381     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.76022175466070        2.01922357249086        5.83845324176039     
   1.80511612151112        1.97501514722577        1.90530244372347     
   6.03044573049555        5.96519588917831        6.00271069882325     
   2.17321112873887        5.96942573923704        2.13264218747351     
   1.99187041521414        5.92747725182017        6.06792261783385     
   5.99773660347577        5.96240649885571        2.09817163740973     
   1.90464409680198        2.02459377799496        5.83337165007232     
   5.77737844192974        1.99577815780770        1.84917009879032     
   3.90683255645553       3.686997167173723E-002   3.94776567988565     
  8.259306848819323E-003  1.762866587803883E-002   7.88718987069253     
   7.83402138340261       4.862154550588572E-002   3.98048400283304     
   3.92275291499789       4.215776927714494E-002  1.346513249576886E-002
   3.91535695470152        3.96171300643693        3.95621005313246     
   7.82204776866959        3.97972809163933        7.86345111123714     
   7.81774787217888        3.98229139423088        3.93805625920364     
   3.92340570518521        3.98310599403083        7.87311981151757     
   3.74155455575653       0.306853513648254        5.91013704897648     
   7.60946829461716       0.329107738617285        1.99898063559678     
  0.280406962707433        7.70312478141471        5.93578567941069     
   4.22500918192952        7.73373617406658        2.02523798206937     
   5.91139360111539        7.68297877073623        4.25120215256113     
   2.00679887195714        7.72494009479166       0.239012436481023     
   1.94386307930973       0.230657041443079        3.69686018383654     
   5.86898535928006       0.388238870223875        7.75999602496154     
  0.147696249354123        4.12012941941889        5.89897899870398     
   4.21843132765668        4.17242756331730        2.00023187854798     
   3.63897215679576        3.74119187741241        5.89210394243843     
   7.62992953502296        3.81286777456795        1.93943266232774     
   1.92437457037831        3.69742060144671        3.72825052840027     
   5.84271108200654        3.73635803588984        7.67016781218996     
   5.88271047355622        4.22677858520340        4.22609422558965     
   1.97610556628748        4.23836691706391       0.174423967755406     
   7.65907378778616        2.00432014374909        4.17677904873537     
   3.69178722813487        2.01151701667611       0.263707684005497     
  0.180482271719524        5.95717177123035        3.70931140991427     
   4.13463948168812        5.99148599911436        7.65817744828920     
   3.72492067890948        5.95454999996717        4.14152692220877     
   7.66457170511387        6.00369991434703       0.184561302144869     
  0.253213138045297        1.99028868654719        7.67719901558206     
   4.15703858725118        2.00724089295095        3.82885167164371     
==================================================
     Total energy (eV)
--------------------------------------------------
  -280.098049962977     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.126076884069928      -5.647855039755097E-002  7.384103904007139E-003
  5.291096182761885E-003  0.165858939424894      -7.657848232621522E-002
 -0.179625207728140       4.598881091530027E-002  7.799573789447579E-002
 -0.421716012775273      -0.193821096624140      -0.466726741517260     
  0.264959680001400      -2.913742954719236E-002 -0.105862821599219     
  4.773608126705604E-002  8.897170014940023E-003 -1.604845599290510E-002
 -0.189991766351915      -0.259489369225968      -0.164686926973646     
  2.723108864661075E-002  0.281166185835856       0.191906088205351     
  0.564429588481156      -0.267068540341288       0.638124688498025     
 -7.524218368942429E-002  8.641469363606981E-002  0.149735294823327     
  0.188670763046117      -5.620401631444714E-002 -0.180230435522063     
  0.325366429079169       3.137969920406933E-002 -0.109627758534117     
  5.045679986839460E-002  0.315013696128294      -0.147730162227852     
  0.333553666973916       0.509987112597060       0.738056466150854     
  0.180961264179963       0.192782668529615       1.445588109806351E-002
 -0.332144548973415       0.107138027962222       0.364517882663422     
 -0.205465802204122      -0.204888801410116       0.383120247876536     
  0.114944012983349      -0.323790692011594       0.136599796424622     
 -0.225045599056594       0.112287168254491      -0.334767610906680     
 -0.287663485910023       3.162058501555777E-002 -0.581002992656987     
 -0.457168925279618       0.312143624732427      -0.203100142372148     
 -0.599242654658215      -0.166592278414323       0.191207007774462     
  0.303018578098393      -2.139612993252329E-002 -2.095320774003332E-002
  0.393950097411910      -0.450265446103431      -0.363227838968251     
  0.342690338630891       0.307569135366404      -0.327577192621034     
 -0.277730586436203       0.121742672280816      -0.350170724760107     
  0.247751755409423       0.229723979989864       0.509109868766632     
 -0.191696256637024      -0.200753748747488       0.400414457380601     
  0.486108760320277       0.222560302759278      -0.122374851183240     
  0.441600219497084       6.150880494261760E-002 -0.127070565463788     
 -0.323207301016854      -0.158966639871412      -0.174090094544195     
 -0.226403838170202      -5.160904131669986E-002  0.193103342657464     
 -0.180394566329033       0.184223684485894       0.106206470101863     
 -4.111862778041266E-002  8.932967818051978E-002 -3.507898774993205E-002
  0.158102155745506      -0.354696788128701      -4.009195722785590E-003
  9.352736958624996E-002 -0.210825884168078       1.369880570587182E-003
 -0.283859878326989       3.675841388241107E-002  0.157468574940957     
 -0.345518971302407      -0.147867291517064      -4.636668595524330E-002
  2.439060133278178E-002 -0.190480227039811       8.174353979295176E-002
  0.120770179436636      -0.108621068089528      -0.380266013540696     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -26.4733599885599       -43.4118777933811       -36.8749559656653     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.28416386334076       4.773507963354826E-003  -5.20272179249367     
**************************************************
     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
--------------------------------------------------
  9.119661245103791E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.83425082945948       4.766383845815178E-002  3.060430230598566E-002
  5.260185884958774E-014   7.89737400223653      -1.092155037093599E-003
  1.541566575344000E-013 -2.145935672169463E-014   7.87401711669269     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.75471826919442        2.02070405139815        5.82822293490654     
   1.79699966165963        1.96869367618241        1.90508270331864     
   6.02395703812222        5.95402206962069        5.99322817499563     
   2.18198091601671        5.95761354295793        2.13446582465403     
   1.98393223011581        5.90916314397206        6.05895514655311     
   5.99179432080210        5.94958772774278        2.09368497065248     
   1.90537452255229        2.02298834298757        5.82696536644404     
   5.76661485072325        1.99440382856405        1.84606825635980     
   3.90208002652575       4.064168979591989E-002   3.94559717375928     
  1.024883774866380E-002  2.062709510845992E-002   7.87315481561189     
   7.82188224286042       5.604750552440887E-002   3.97722126911389     
   3.92051366388274       4.972824483642992E-002  1.716009667191794E-002
   3.90837326015455        3.95265321768899        3.95078417418992     
   7.80916859995817        3.97501571602000        7.85002107977100     
   7.80392725750336        3.97442500548941        3.93100476769738     
   3.91756003937965        3.97552959094960        7.85854277282037     
   3.74226946673204       0.295334240723011        5.89133778047092     
   7.61089389245117       0.319522244720790        1.99776000327582     
  0.267306439243442        7.69955176153207        5.91907893269538     
   4.20669908083687        7.72635261429667        2.01176884906909     
   5.90817530590226        7.68619299445677        4.24267882747972     
   2.00521515529808        7.70442386106496       0.248406100466703     
   1.93728445137592       0.228558933218379        3.69470236007010     
   5.83949681284986       0.383210552562283        7.75302945104405     
  0.142559429134940        4.10966525612897        5.88471348155459     
   4.20744975671202        4.15697753347114        2.00619547486314     
   3.64634613143848        3.75312527067023        5.87233899006583     
   7.62015894510174        3.81291311568901        1.93735319094399     
   1.91904622043657        3.70151190588674        3.72190445838367     
   5.84622023183128        3.73883439117454        7.66156274675136     
   5.86945801234665        4.20684145034617        4.20569249773669     
   1.95830023315463        4.23271630387829       0.174584065289977     
   7.65529293153269        2.00907625970875        4.16320152071997     
   3.69252771442396        2.02340255570422       0.254624628766881     
  0.177162430202550        5.91377507184731        3.71958937587124     
   4.12642391070425        5.97058488498118        7.66108016185691     
   3.72599434443890        5.94557994439180        4.13299047596754     
   7.66084301055139        5.98581090819622       0.166841481602824     
  0.239863055681169        1.97226941323381        7.67890235671138     
   4.14468456272104        1.99582617845015        3.83337662326353     
==================================================
     Total energy (eV)
--------------------------------------------------
  -280.141756829813     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.144794221744233      -8.352341871498101E-002  3.245413331623018E-002
  6.658253161951487E-002  0.181540841331229      -8.422770005885540E-002
 -0.235721767822638       5.739380419316030E-002  4.649078410235655E-002
 -0.496657484409292      -0.203930303901567      -0.504312236136831     
  0.255413205126620       4.933666245518623E-002 -0.110848378150593     
  2.415592180801436E-002  3.242676886601527E-002 -5.161512759742943E-002
 -0.181680187425251      -0.264323023640915      -0.149055931707694     
  6.350473574820448E-002  0.265385205341044       0.228126175890995     
  0.531839146098332      -0.323757634115837       0.450435977974547     
 -0.161593518123976      -0.141502876501006       0.128174344248076     
  0.260944984712736      -0.225160763292096      -0.214672587359313     
  6.309944446040942E-002 -0.123604573471438      -0.195529792983381     
  3.690811948070702E-002  0.337859871276308      -0.246707017531543     
  0.396324545229168       0.460691915253624       0.814102033414716     
  0.212789115538722       0.192032422448964       4.675664392252961E-003
 -0.330103144314258       0.238596601514480       0.409743895375644     
 -0.266826265885296      -0.134997501069696       0.587801643063702     
  3.137135292671886E-003 -0.286614404465966       0.155823796799497     
 -0.131241349539549       5.685848788472808E-002 -0.245070104797688     
 -0.201515648898195      -5.562020973908583E-003 -0.381977679628766     
 -0.594814595392876       0.215475325297018      -0.203652537897248     
 -0.627294831472698      -0.111543164005266       9.347630702356320E-002
  0.404207283832747      -3.479426823827164E-002 -7.142542344354234E-003
  0.781723025908146      -0.391709152650160      -0.393951641356454     
  0.347343898051833       0.221360514518362      -0.385512337166698     
 -0.259696880761935       0.131411795384374      -0.527851140505894     
  0.146335757052738       0.128260256125031       0.758792994878818     
 -0.216015558540664      -0.225688458482004       0.455159841704106     
  0.536955711026829       0.139163567459134      -0.119280306253264     
  0.214716567057390       2.021635585528332E-002 -0.145346610256504     
 -0.278150067559431      -9.440132420699487E-002 -7.946428410409266E-002
  2.819112774404247E-003 -0.119626345744759       0.153207136368697     
 -0.201075571480615       0.105045180944557       0.123133768078357     
 -0.130410231967120      -8.225885813118847E-002 -2.713321800957402E-002
  0.151704264161353       5.656541307196299E-002 -4.903987460095987E-002
  0.117958356681524      -8.660234651982326E-002 -3.933404775640414E-002
 -0.257595465311483       2.408665369779394E-002  0.160588438785019     
 -0.412108009386938      -6.584631807420673E-002  1.014911812259862E-002
  9.011516395212221E-002  7.304670610400146E-002 -2.130104251947124E-002
  0.127686427740349       2.035116171696037E-002 -0.423192033590858     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -17.2498366758085       -30.4865030973883       -25.8986524932763     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.23556043589242       -1.08486673172462       -5.19025174249267     
**************************************************
     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
--------------------------------------------------
  9.119661245103791E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.82541555203437       5.179434987413526E-002  3.383619197033030E-002
  4.905211223080956E-014   7.88061227096009      -1.779997146876634E-003
  1.543559945227418E-013 -2.110466958146724E-014   7.86238635529611     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.75037482455415        2.02188459932532        5.81950257661427     
   1.79035014999161        1.96408608931864        1.90416122088487     
   6.01812230928492        5.94459130951682        5.98519946611997     
   2.18794537279900        5.94727791698310        2.13513636664794     
   1.97766560341269        5.89452161032681        6.05042081291641     
   5.98658095004138        5.93914261964096        2.09005121732459     
   1.90531990210502        2.02095035858444        5.82084502223333     
   5.75808449722738        1.99332699814122        1.84355173683708     
   3.89962562110257       4.281911776373152E-002   3.94441862164761     
  1.182643001231827E-002  2.310056472187040E-002   7.86140275343572     
   7.81226788827283       6.195973450484913E-002   3.97348805935655     
   3.91937395620066       5.592527767972704E-002  2.002384717347760E-002
   3.90296791898621        3.94572317844748        3.94545569210969     
   7.79933023413629        3.97208705509086        7.83988326717013     
   7.79311432895595        3.96821532753312        3.92467807169202     
   3.91259521066060        3.96971791067050        7.84673950162407     
   3.73869283823670       0.282989416228280        5.88148103459169     
   7.61261462311900       0.309089742489106        1.99696178381444     
  0.255124671044791        7.69687737164768        5.90305409071363     
   4.19008889255220        7.72114597457770        1.99622928765066     
   5.90074062893259        7.69084676445920        4.23324012424504     
   1.99826441954784        7.68687930318748       0.255415695539447     
   1.93540021366618       0.226979023296674        3.69309502409753     
   5.82294472930808       0.374630716053111        7.74302771769539     
  0.141966116213022        4.10303211719141        5.87035279568285     
   4.19653840771604        4.14701040841817        2.00563380438885     
   3.65334379984007        3.76436965125870        5.86348813695602     
   7.61109939619580        3.81082388703891        1.93962310604379     
   1.91931991224854        3.70627065190282        3.71382475032524     
   5.85112955968224        3.74074470073422        7.65234740787012     
   5.85645398375865        4.19087882392402        4.18796479858193     
   1.94317748711754        4.22619708175090       0.176399341389634     
   7.65109383198688        2.01419065852438        4.15323715804954     
   3.69173663359089        2.03188137191535       0.246419893903494     
  0.176793336953311        5.88040317717670        3.72849469048114     
   4.12020112091741        5.95362869800349        7.66175833448589     
   3.72552922227899        5.93976811305627        4.12781418262297     
   7.65432358031673        5.97142626489096       0.153438571453223     
  0.230396995613323        1.95867808677306        7.68111461346179     
   4.13685439722189        1.98733260467899        3.83342581078336     
==================================================
     Total energy (eV)
--------------------------------------------------
  -280.165766061589     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.154185034447769      -0.103596912565289       5.427660408450499E-002
  0.119916924762992       0.184980764318972      -8.278453998372777E-002
 -0.276284962302804       7.153434958446346E-002  1.378809434328229E-002
 -0.549682890565401      -0.202971546402600      -0.537063245438194     
  0.248237660481547       0.115794077761866      -0.110403839905880     
 -5.704555855928832E-004  5.411011798343474E-002 -7.604373851042899E-002
 -0.168682754829515      -0.258385418624743      -0.140621379435958     
  9.528370711424546E-002  0.245382208872096       0.247605267015082     
  0.481499966339752      -0.354204780012513       0.272994889618268     
 -0.212831404302594      -0.371616600029360       9.651191096547730E-002
  0.311577186466825      -0.339317980935707      -0.236239837200866     
 -0.206320902881483      -0.265646408691684      -0.274706168640086     
  1.291970298497709E-002  0.367357152601218      -0.290783102238166     
  0.443211888684942       0.403986855294091       0.839560450544311     
  0.255836423426336       0.183661084535953       1.786811092336872E-002
 -0.311199110198217       0.348173718685433       0.453346557069119     
 -0.296750657686377      -6.733055544558107E-002  0.688142762392891     
 -9.460550852042854E-002 -0.242595765012208       0.159389202720352     
 -5.889439725564240E-002  1.357102111518254E-002 -0.130457996896444     
 -0.119809063555058      -4.169538074099410E-002 -0.149821868615047     
 -0.636080439331038       0.125557863848311      -0.195891053714161     
 -0.568589578571451      -5.985866521330312E-002  1.410953306544605E-002
  0.436194037082160      -3.573629480170495E-002  7.038066997570610E-003
   1.02664860730128      -0.309465342765251      -0.408013148169362     
  0.338081554511257       0.142509944368504      -0.340133379610400     
 -0.223053362625906       0.128604549523321      -0.614954148529564     
  5.776780732231418E-002  3.614007319871639E-002  0.839957128011643     
 -0.234157568997115      -0.235254035403559       0.405909805913673     
  0.494579915587879       6.685249953481452E-002 -0.100852105287495     
  7.489272384826295E-002 -1.417195931553892E-002 -0.151756734318757     
 -0.172685682264358      -3.861619702247954E-002 -9.101611919237154E-003
  0.120762886920429      -0.161433867578989       0.127640014357027     
 -0.203406179157681      -1.157205499085405E-002  0.131107643426383     
 -0.180545314937420      -0.198113388411293      -2.986671824881591E-002
  0.130411542730488       0.416705215517392      -9.483439792514178E-002
  0.133159262209825      -1.365678609629725E-002 -6.016734261195975E-002
 -0.225527957421896      -1.627743411077283E-002  0.150865033165099     
 -0.452426719417702      -3.641593782114754E-003  4.986817232406844E-002
  0.136763178180489       0.317723860954905      -0.102968590659913     
  0.117392009796533       0.123353396667359      -0.428035368245915     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -9.26802597489559       -20.3837554228751       -17.0245238703239     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.48331490196969       -1.85814390824753       -4.69944873793830     
**************************************************
     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
--------------------------------------------------
  9.586231075575061E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.81470983059411       5.657721127728190E-002  3.680047458618519E-002
  4.975395192560337E-014   7.85962315222099      -2.784799631284579E-003
  1.587539750480210E-013 -1.974033192324460E-014   7.84779761779204     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.74513616468926        2.02273115048046        5.80793337462293     
   1.78246654538441        1.95873909207949        1.90225618154841     
   6.01097833074251        5.93253815239807        5.97460118320398     
   2.19445872071241        5.93334830932218        2.13459403624338     
   1.97015909504951        5.87590952082194        6.03836678228860     
   5.98001082032683        5.92571158801324        2.08432767481351     
   1.90518344214275        2.01822389761847        5.81180068421860     
   5.74866011294332        1.99233803911027        1.84041935488136     
   3.89776862794860       4.433705259965471E-002   3.94312189678197     
  1.285228827568934E-002  2.660932332202809E-002   7.84633091984905     
   7.80144550535988       6.839529373420128E-002   3.96756928198715     
   3.91809558238705       6.291434031021176E-002  2.275226383326722E-002
   3.89624302792378        3.93751025420009        3.93773105883865     
   7.78798053566302        3.96906780071046        7.82732378700790     
   7.78086372013551        3.96046859609414        3.91527603501096     
   3.90550660143205        3.96316357951676        7.83218004991387     
   3.73079194866829       0.266403858275192        5.87839168325796     
   7.61280744716295       0.292288387694034        1.99633129939290     
  0.238745607731279        7.69179693442409        5.88215469457300     
   4.16867170490531        7.71428470766407        1.97527671158415     
   5.88377006280311        7.69816608126056        4.21870633325180     
   1.98332996847881        7.66306995681796       0.262969771256952     
   1.93730404418489       0.224546625261863        3.69086764754270     
   5.81628484935921       0.359516004539527        7.72256617274867     
  0.146135323694020        4.09687806570866        5.84797298970619     
   4.18114936097350        4.13760380414661        1.99587071204375     
   3.66284792706351        3.77829915640137        5.86176700214475     
   7.59751327727989        3.80721643256349        1.94442264925164     
   1.92687340843152        3.71405614421562        3.70089330517189     
   5.85848794497005        3.74204706901252        7.63898420941453     
   5.83960967586445        4.17139282926552        4.16344989474141     
   1.92590367641124        4.21615409019649       0.180837428138372     
   7.64355262750132        2.02141810898043        4.14155941324381     
   3.68918415603362        2.03887081204758       0.236032827897625     
  0.178831808243324        5.84478919949453        3.73854066558154     
   4.11373919779084        5.93427743090464        7.66023791084093     
   3.72383801997191        5.93099002703893        4.12238820421117     
   7.64234941419123        5.95400711797105       0.136576133541728     
  0.219241958874386        1.94606304480472        7.68185945877375     
   4.12800141679289        1.97808223066514        3.82769409396371     
==================================================
     Total energy (eV)
--------------------------------------------------
  -280.191657182615     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.158245584897272      -0.123228699682445       8.096341668297749E-002
  0.193828123350838       0.179861146959502      -8.268076140363620E-002
 -0.329140726218889       9.054846325072127E-002 -2.793657317463404E-002
 -0.608855486111946      -0.187769612610832      -0.573132654908042     
  0.250992067289664       0.195269468833406      -0.102999319662366     
 -3.495654265443129E-002  7.628807951918690E-002 -0.107199474127614     
 -0.149977000907562      -0.240158793328167      -0.124017671244833     
  0.119510698870909       0.219281416029269       0.250435721923122     
  0.384999471235988      -0.369277124704077       9.578643395855208E-002
 -0.244820343009812      -0.674183967367788       5.687008474744753E-002
  0.329571246462276      -0.427867186835347      -0.256404936320730     
 -0.497162162627425      -0.428855213234805      -0.364901046092701     
  1.329422133260565E-002  0.400333055247015      -0.298190912545217     
  0.512020292909446       0.354589465010633       0.807084969896377     
  0.327319099948262       0.187921725110123       5.660035756524612E-002
 -0.239908050760509       0.470539419372800       0.526248646455538     
 -0.316768344119465       1.173100674638882E-002  0.627083418773371     
 -0.201325607771473      -0.175031683475066       0.121733820053434     
  2.431092517189943E-002 -2.563423194494806E-002  4.440020858845501E-002
 -1.398767476072697E-002 -8.304464447986426E-002  0.187694223634059     
 -0.500273505202619      -3.262663304886775E-003 -0.170581333785805     
 -0.393435728812555       1.180442646886425E-002 -7.901479600031062E-002
  0.352549345892028      -2.166576171822169E-002  2.969814750088882E-002
   1.10880160812071      -0.190607077640868      -0.387955137667261     
  0.308886222961319       4.019877860707023E-002 -0.140475276691698     
 -0.168992784773255       0.121336577562425      -0.543095997328052     
 -4.528488023529083E-002 -9.156410930649031E-002  0.675255625589414     
 -0.242009155242100      -0.240166731229715       0.241522995587004     
  0.309859887353148      -2.201144375326120E-002 -6.931113743928513E-002
 -0.221607459463092      -5.965005071245973E-002 -0.157835435431829     
  6.715037742582342E-003  2.417852750079329E-002  7.329434257811339E-002
  0.322124544433018      -0.199023970937052       9.561130115048502E-002
 -0.181063202657015      -0.221046380451660       0.125399009704970     
 -0.211796051421708      -0.429811607695978      -2.058332449348812E-002
  9.179329826761677E-002  0.837664798078427      -0.156953248720345     
  0.144462758917473       0.169836158514719      -7.701761355591456E-002
 -0.180508730989107      -0.131465040450812       0.129713479658995     
 -0.476614459210496       8.757287936827643E-002  9.470584299532357E-002
  0.202517357030858       0.553242920531042      -0.183097032956244     
  9.515635951761101E-002  0.311467265481754      -0.394184341501252     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.266978351189996       -7.19547197326056       -6.55844733198062     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.51989049950507       -2.69662872346951       -2.93866397028698     
**************************************************
     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
--------------------------------------------------
  9.586231075575061E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.80322962840072       6.129163402626624E-002  3.884724674946194E-002
  1.153920212293493E-013   7.83853066379270      -3.177346700132520E-003
  2.170214584354620E-013 -4.205940605530128E-014   7.83380713452159     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.73961006913062        2.02290604616545        5.79617798494854     
   1.77516201782798        1.95376847196998        1.90039140167896     
   6.00329891240091        5.92062697677762        5.96438360487669     
   2.19900982326445        5.91923618665333        2.13259586586612     
   1.96275013249109        5.85825400986444        6.02631190682306     
   5.97253440324533        5.91171017009563        2.07813688988305     
   1.90430711884922        2.01463715872775        5.80261914773327     
   5.73893882596359        1.99289667468523        1.83747928375689     
   3.89556817635416       4.532459322083688E-002   3.94242302004914     
  1.268555558455431E-002  2.878279383132148E-002   7.83232492727335     
   7.79059529575257       7.283520521478505E-002   3.96097541770029     
   3.91517818660381       6.846084468942319E-002  2.420930633508171E-002
   3.88946362972838        3.93029440619526        3.92874681442300     
   7.77737620179609        3.96651382005856        7.81623362681112     
   7.76839700186287        3.95282163305491        3.90521088948067     
   3.89700944488707        3.95674634710816        7.81936694141931     
   3.71719302310788       0.248225240197884        5.88408497727193     
   7.61014180997459       0.273876858148761        1.99684770865362     
  0.224422493323394        7.68599294340077        5.86232469083599     
   4.14614082385828        7.70571639877791        1.95600813391357     
   5.85878419273024        7.70611561813066        4.20146434207123     
   1.96467808118128        7.63872121378860       0.269879718831274     
   1.94411292982207       0.221930054709083        3.68902650636536     
   5.82396083344139       0.341865987319030        7.69587436937509     
  0.154795437419225        4.09017049545682        5.82599395593533     
   4.16349265079954        4.13142321767324        1.97805647096116     
   3.67029413056279        3.78982827861572        5.86885796104736     
   7.57851539833414        3.80082064110988        1.95313673293999     
   1.93974319847921        3.72055858058995        3.68657717773769     
   5.86176429668278        3.74113422173863        7.62663717243589     
   5.82069455822829        4.15475074024965        4.13864118614016     
   1.91387066032010        4.20401305065011       0.186743603946441     
   7.63272319254665        2.02733757513488        4.13095720869722     
   3.68454201571249        2.04088255922622       0.226605981037678     
  0.181148391618859        5.81957231402504        3.74585848499798     
   4.10828337164745        5.91781455504201        7.65941378830392     
   3.71826079243436        5.91914032752465        4.11839533170525     
   7.62377061790353        5.93903083468783       0.120731503640056     
  0.210865292748675        1.94074173413579        7.68045430070676     
   4.11930380305713        1.97382976067698        3.81570275494044     
==================================================
     Total energy (eV)
--------------------------------------------------
  -280.203198748291     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.161254713322800      -0.130676424922530       9.533424962683659E-002
  0.254993198484515       0.164706193953323      -6.851323351919629E-002
 -0.374950306794789       0.107699516814904      -8.060484016694575E-002
 -0.664814462101307      -0.163639264551699      -0.583171889641085     
  0.256481559342765       0.263475813216019      -0.109104966227982     
 -6.927449501500271E-002  0.101515615139230      -0.128094206008206     
 -0.145322128046903      -0.215429669917293      -0.118869569772280     
  0.145730278618018       0.176580362642913       0.250638051023673     
  0.250472530167013      -0.325836432636709      -3.021357463364725E-002
 -0.236001712598579      -0.844722400032606      -2.003146284521885E-003
  0.308476334984455      -0.439673074507706      -0.272310001847942     
 -0.613448115187881      -0.556769645703996      -0.413516812379696     
  2.276751982610086E-002  0.407717464419344      -0.232607162738132     
  0.544843582601416       0.304121717703161       0.746911784367992     
  0.409159543001951       0.233053128030868       0.152531687409721     
 -0.139914375583897       0.564309802265038       0.600537517165508     
 -0.304391665358012       9.176842441560491E-002  0.364923654975840     
 -0.289143649266348      -9.469879642973253E-002  4.341835923581180E-002
  9.680241745812274E-002 -5.939141013371808E-002  0.231426727320530     
  9.671315261236507E-002 -0.112447949207392       0.540953203881015     
 -0.165166158987934      -0.143807235306397      -0.114013621769661     
 -8.847813282121551E-002  6.574802331885966E-002 -0.152182900935040     
  0.124537232486416       2.917195255355833E-003  4.771122895046603E-002
  0.806028666852765      -8.824215051182910E-002 -0.331438309649280     
  0.261170169920707      -4.239871318464955E-002  0.110378250361666     
 -0.100206529229078       0.105226604050920      -0.272373100218525     
 -0.125206224879933      -0.205274627042843       0.236289846505953     
 -0.220779029895709      -0.221998859874438      -4.094831390004498E-002
 -2.603363018406518E-002 -0.100598277968718      -3.938923222181612E-002
 -0.509420361336682      -9.688543716321382E-002 -0.169031155544616     
  0.270550493344496       8.647481898194458E-002  0.152079594171767     
  0.483093988488563      -0.202921299894347       8.141904670375703E-002
 -0.141954180464835      -0.405118281871097       0.110586962400413     
 -0.216919093715057      -0.595601228929777      -5.457609895510606E-003
  5.416796930411815E-002   1.08071120608980      -0.207912071290004     
  0.147331856007010       0.307835600144274      -9.592077961206229E-002
 -0.132261856763553      -0.185252667236313       0.110081940592739     
 -0.457173705120468       0.181070128428916       0.141401481087399     
  0.260667564946730       0.601034428790194      -0.226129507302973     
  6.466446445730174E-002  0.386088714515878      -0.320844914588322     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   9.32412015053468        6.89693704494997        4.35295180417826     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.31285085761977       -3.03152900118356      -6.649364444353965E-002
**************************************************
     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
--------------------------------------------------
  9.586231075575061E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.79233750221463       6.634994840630482E-002  3.933106725061889E-002
  1.261102615336007E-013   7.81800735257586      -2.579145730737737E-003
  2.238518718923978E-013 -5.192280776394578E-014   7.82046745430503     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.73484616433862        2.02258089168855        5.78383033361414     
   1.76845507653618        1.94977032882351        1.89804967848131     
   5.99516445727728        5.90935197595402        5.95399435916796     
   2.20146146490047        5.90520934588369        2.12933950433171     
   1.95670461760137        5.84216438253363        6.01484939372093     
   5.96577835167512        5.89817249893845        2.07136623059249     
   1.90368883661072        2.01037964979987        5.79329477616695     
   5.73000761942596        1.99479060272373        1.83369216837618     
   3.89351259207138       4.577698672038206E-002   3.94129511112675     
  1.142352208470692E-002  2.911092671286767E-002   7.81865813158547     
   7.78152330177097       7.627207858005762E-002   3.95242237708715     
   3.91148564775336       7.324151681413246E-002  2.375218761730329E-002
   3.88285492868737        3.92509671862933        3.91949490716329     
   7.76839056232153        3.96514218151234        7.80669603673316     
   7.75736836325568        3.94635807573038        3.89448611176378     
   3.88857818383005        3.95162058143656        7.80822648452283     
   3.69871995768795       0.230769990967702        5.89584167425724     
   7.60228559919332       0.254425207272146        1.99721359506110     
  0.211156145414159        7.67743939841977        5.84603088342155     
   4.12481114266122        7.69471038846221        1.94486447972321     
   5.83424261449703        7.71287929359038        4.18184185174449     
   1.94580440248425        7.61565899476435       0.277296816403266     
   1.95295225837865       0.220870563309745        3.68838089133855     
   5.84334697017034       0.321587673309052        7.66507370633093     
  0.168392611021223        4.08446833185783        5.80619202107944     
   4.14450724947053        4.12681743434402        1.95518899037921     
   3.67606962497430        3.79848891252237        5.88004613812697     
   7.55674384488024        3.79195227471296        1.96042974515342     
   1.95445232580721        3.72579819703240        3.67022379784657     
   5.85873060661108        3.73749953211028        7.61367669282351     
   5.80573272808001        4.14061342984852        4.11377625552674     
   1.90971790630407        4.18843959425257       0.193829020412944     
   7.62090995794843        2.03044076643823        4.12108945394313     
   3.67795097507546        2.03734550412263       0.217805594248969     
  0.182618049045630        5.80980820407840        3.75216268757833     
   4.10522700381239        5.90570693035484        7.65926910360135     
   3.71169806512859        5.90665898635078        4.11515100395637     
   7.60050191523752        5.92800738116835       0.104894433308576     
  0.207531242538005        1.94240428311097        7.67699383583079     
   4.10963501888384        1.97452310374381        3.79837833054036     
==================================================
     Total energy (eV)
--------------------------------------------------
  -280.178309802966     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.156191184545392      -0.133683520407779       9.489528184324399E-002
  0.317232487762550       0.134697025923407      -4.854685451466959E-002
 -0.412911292188304       0.118858731496518      -0.140343410844209     
 -0.702640132507541      -0.125436647227934      -0.568471879148454     
  0.264270121971151       0.328364030106356      -0.121669077425684     
 -0.116085556933345       0.134454945264606      -0.138819546217006     
 -0.148279303829687      -0.189722236770723      -0.118417537980545     
  0.150524006928839       0.114207613175141       0.254834280610640     
  9.273919066290824E-002 -0.208942149228040      -9.607224660739500E-002
 -0.137960989931635      -0.866707734470143      -4.627690926113451E-002
  0.263105375833778      -0.392590735365803      -0.251089299479893     
 -0.571750474520076      -0.663369969089077      -0.325385193224299     
  9.295110758359339E-002  0.382236185767191      -0.167912313578214     
  0.526994835408434       0.265776852073795       0.632793509239622     
  0.505556759078134       0.360764021491649       0.290194411317540     
 -4.086284264392206E-002  0.575672921036751       0.663825201090743     
 -0.259408649965009       0.167067485188335      -8.543636604238491E-002
 -0.340211229984317      -1.315440691490743E-003 -7.026645465106339E-002
  0.171737021565511      -7.341405572950427E-002  0.377324454686235     
  0.206230994535137      -0.133468345131602       0.799110408358082     
  0.215070651211458      -0.267212096033389      -2.615755821991670E-002
  0.272003199157171       9.667668851669153E-002 -0.206305922315183     
 -0.152087148725512       3.173168350023464E-002  5.554454902422124E-002
  0.173874970761772       2.187420964016878E-002 -0.260731387567680     
  0.192244585144370      -0.117153690707161       0.345330209254693     
 -1.866019115561703E-002  9.614557271195874E-002  0.101540097727998     
 -0.185352691383420      -0.294218621140842      -0.299388696880315     
 -0.173771388813736      -0.174016367985767      -0.325173665485186     
 -0.424313385724864      -0.155825408972259      -8.816083685689093E-003
 -0.657752173408430      -0.115667449701094      -0.180830531225041     
  0.483312303718750       0.144789629666777       0.226744525676848     
  0.520066655591532      -0.159620065800981       7.810822437963776E-002
 -9.099971681691195E-002 -0.483460124364741       8.574067158747201E-002
 -0.196590522622836      -0.608409496743276       9.337697321280380E-003
  3.059786744319587E-002   1.01418518665720      -0.257263476772423     
  0.142494819036925       0.343185252399619      -0.117683560946911     
 -8.767551553681861E-002 -0.180249095851974       0.107851813899078     
 -0.387927200114587       0.227546926110245       0.197842401133013     
  0.290337135449552       0.465656162707727      -0.242363341237986     
  3.804562639671789E-002  0.326798853129257      -0.216576169009486     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   18.6071377351668        20.3847238263262        15.2770926969696     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.22535167522229       -2.79018366817682        3.07472719872087     
**************************************************
     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
--------------------------------------------------
  1.022618646826485E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.78192321077000       7.146811236828429E-002  4.008266691450541E-002
  2.049849272822792E-013   7.79836495908531      -2.119933068316141E-003
  2.578391251191028E-013 -7.349909743662368E-014   7.80718890947835     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.73062448917701        2.02238595234863        5.77219653258105     
   1.76229532953491        1.94658030747730        1.89584523719787     
   5.98608618195690        5.89882709483541        5.94290018271892     
   2.20148685219831        5.89105360999455        2.12478636087357     
   1.95154523604883        5.82746918732226        6.00273619604606     
   5.95890541773457        5.88513914510376        2.06444597415736     
   1.90258353948471        2.00557005485499        5.78392257544116     
   5.72184656807350        1.99726437862512        1.83060151142042     
   3.89210571299181       4.609088798945070E-002   3.93996081313836     
  9.597696857606931E-003  2.746777323596493E-002   7.80453229280176     
   7.77379470197553       7.880826220996580E-002   3.94353930992478     
   3.90699668435698       7.684262699376984E-002  2.257529887091913E-002
   3.87648658273633        3.92117846633232        3.91005858131619     
   7.76151017564012        3.96428044057132        7.79875932842022     
   7.74790250439235        3.94144403514118        3.88508226337695     
   3.88081157562848        3.94820747951056        7.79916220607687     
   3.67634759003510       0.215398114705724        5.90653814708789     
   7.58976747018757       0.233150241486021        1.99716582612432     
  0.201391745755134        7.66827617436637        5.83316329412245     
   4.10703486974980        7.68201095404199        1.94550596533652     
   5.81324341525544        7.71671998907552        4.15990139530836     
   1.93059134953242        7.59539144619496       0.283732181241888     
   1.96100298973779       0.220492082790196        3.68842863387024     
   5.86662616883107       0.301326128497961        7.63136755987621     
  0.186678054708909        4.07758511727760        5.79072141126671     
   4.12510269682441        4.12272373420800        1.93377539684331     
   3.68070005515386        3.80173543160741        5.88878348345705     
   7.53296599646359        3.78225035087334        1.96598472769511     
   1.96398862480448        3.73026785253868        3.65456129437570     
   5.84741218590109        3.73316866479964        7.59911965362648     
   5.79802788440095        4.12971405114759        4.09210897754357     
   1.91279194818513        4.17181749525453       0.202703965194917     
   7.60774993493100        2.02740890551129        4.11479218292279     
   3.66965530860903        2.02676911460512       0.208510078955153     
  0.183874630646969        5.81426743922569        3.75417681062189     
   4.10480364309061        5.89887689610470        7.65866277200555     
   3.70482743612076        5.89339079891474        4.11166672244326     
   7.57193840850509        5.92073068907516       9.297851406520026E-002
  0.209304080055094        1.95116146163533        7.67078841861456     
   4.10053517847803        1.97943730713377        3.77870253900403     
==================================================
     Total energy (eV)
--------------------------------------------------
  -280.114343723591     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.141710331806233      -0.128292786558894       9.766193393333938E-002
  0.378937923571308       9.297690220258553E-002 -3.684505204568461E-002
 -0.440208636920732       0.119586397772943      -0.185733064198571     
 -0.724144115834199      -6.842959421675752E-002 -0.548254263982369     
  0.283162399423500       0.388359563587788      -0.125937871132544     
 -0.168244968831864       0.170673233484355      -0.142213005250295     
 -0.152260367179024      -0.166999589559142      -0.114337442935105     
  0.139246932727210       3.907994065502714E-002  0.245577470686990     
 -9.380153001554936E-002 -6.595383233235406E-002 -0.130642530079725     
  6.550587287451964E-002 -0.741188661730211      -6.271521456887269E-002
  0.206452571942143      -0.289811871746995      -0.188966248205513     
 -0.446929312898385      -0.753402198483988      -8.630678308744884E-002
  0.214159768604479       0.353843061146887      -9.068999103271283E-002
  0.417994180937227       0.287224989467699       0.506287722368095     
  0.592659621161851       0.509353746846151       0.452242871006134     
  3.248815112900234E-002  0.473735993959673       0.641775349043264     
 -0.187036519246930       0.220539342132970      -0.508629348344880     
 -0.362750099772852       0.112355774572042      -0.185937407979696     
  0.242890655261859      -8.806074031365457E-002  0.443746030892885     
  0.294500533686402      -0.144039754851752       0.787315470732516     
  0.573210528615514      -0.367614608931773       8.651324173283680E-002
  0.561184167616384       9.307031825992299E-002 -0.232930592638671     
 -0.405325185509924       6.295937326809407E-002  5.107685416042005E-002
 -0.574630659385510       0.148534829792315      -0.192056633425078     
  0.100824456693550      -0.172063801411914       0.485213149352082     
  7.502400658288275E-002  8.988073948716338E-002  0.485728212918399     
 -0.234426495380994      -0.344356995329798      -0.769424003067326     
 -0.104006560449043      -0.112555594622086      -0.553107808312504     
 -0.704364415105115      -0.194999636714104       1.244460349006347E-002
 -0.555797806982359      -0.119762651678363      -0.178548730887472     
  0.513075448548013       0.187772109124799       0.285550993330484     
  0.386231473382001      -8.064296658843621E-002  8.016603302659296E-002
 -3.184700808546342E-002 -0.366559148645612       3.811707371359595E-002
 -0.166744719109192      -0.391043548254675       3.318053585971237E-002
  1.825155323906252E-002  0.625478458114975      -0.281881876318798     
  0.131189091632724       0.234423003641460      -0.138711682714715     
 -4.665442210731183E-002 -0.117996021252511       0.122942498575342     
 -0.268123856557637       0.200511116497473       0.244600554780149     
  0.285409039241408       0.151999088775058      -0.234506684919170     
  1.353733705839598E-002  0.156781787374891      -0.110031396149356     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   28.8189112363232        33.5291019015874        26.7403132270816     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.28620509013939       -1.76120584529628        5.18726038461591     
**************************************************
     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
--------------------------------------------------
  1.022618646826485E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.77197247778752       7.601849109326733E-002  4.197764792342006E-002
  2.032892647097264E-013   7.78065865568219      -1.137681697708661E-003
  2.553449049864261E-013 -7.403733451603944E-014   7.79538169563815     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.72681159872722        2.02165786408618        5.76333950197396     
   1.75703778361688        1.94388681747219        1.89468399614650     
   5.97591515075108        5.88907149394714        5.93388786797988     
   2.19989399848398        5.87805557584176        2.11909190805735     
   1.94763000305827        5.81531462430878        5.99232809518302     
   5.95179558156220        5.87314231357227        2.05876072783968     
   1.90120325709488        2.00003436908765        5.77591331134304     
   5.71456604651218        1.99958209224441        1.82930458093111     
   3.89042108515713       4.637354205988583E-002   3.93996305040038     
  8.326763641549816E-003  2.458857253470318E-002   7.79240869990975     
   7.76754273818806       7.992285142175329E-002   3.93648176399118     
   3.90188618838701       7.862252602262966E-002  2.151777985200259E-002
   3.87074065991195        3.91877889749149        3.90150920366630     
   7.75620587558125        3.96413650857556        7.79446078069675     
   7.74031955776802        3.93871243855458        3.87872356009400     
   3.87317446909644        3.94694090667199        7.79394613309180     
   3.65215020893087       0.201942224453214        5.91228533668773     
   7.57188821494767       0.212544030873829        1.99759899303391     
  0.194273202772408        7.66032904139014        5.82678236117364     
   4.09379326270681        7.66612700963662        1.95825130464841     
   5.79859578433505        7.71583627924798        4.13985847554282     
   1.92156276404242        7.57677563092638       0.287571097784951     
   1.96479642314479       0.221319488886900        3.69041264101233     
   5.88281785104080       0.282008557087173        7.59804957942147     
  0.208152830585362        4.07005134270509        5.78292086427282     
   4.10493584160873        4.12053027220587        1.91939107669011     
   3.68288998709719        3.80180280760852        5.88842400810525     
   7.50855846954500        3.77311882152901        1.96792045198035     
   1.96573287393771        3.73343138870538        3.64062012831156     
   5.83017706189821        3.72941122595486        7.58456576323656     
   5.79769497329260        4.12334487023139        4.07803515356315     
   1.91989488519837        4.15507872985539       0.213233320656186     
   7.59397176178389        2.01892562937926        4.11212736570193     
   3.66019277201209        2.01136116302477       0.200174450871988     
  0.185119898801810        5.82937360328175        3.75350049172413     
   4.10716470530226        5.89621857324672        7.65825777067324     
   3.69889142075084        5.87954322833974        4.10993932145724     
   7.54260034979819        5.91675583614643       8.541954807332554E-002
  0.216247350470114        1.96157281718918        7.66213962811686     
   4.09330602982551        1.98644118380042        3.75935861730989     
==================================================
     Total energy (eV)
--------------------------------------------------
  -280.029504111524     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.124019396767690      -0.109631104334004       9.707379888077952E-002
  0.427154254170369       5.742299243998926E-002 -3.191420573121913E-002
 -0.449209912483750       0.107705184761664      -0.221781250904545     
 -0.733081285640888      -7.878110247421534E-003 -0.510250047821997     
  0.303665548381012       0.433713477287177      -0.125542631412444     
 -0.217846314974441       0.204908404011314      -0.133085549101008     
 -0.158207441236846      -0.135824572689551      -0.112037448374965     
  0.118794756680216      -3.665050074215292E-002  0.225932676783316     
 -0.254499305076400       5.068719143595266E-002 -0.151353532638453     
  0.274920776240621      -0.549113428630275      -6.698741990563303E-002
  0.125640042642833      -9.520682290035989E-002 -8.068335853489633E-002
 -0.316197750753375      -0.829084836697739       0.218007511475406     
  0.334623381967971       0.319436428803556      -1.050669081351572E-002
  0.247246660450771       0.332726367907833       0.368780093567469     
  0.662503884686989       0.602768505351157       0.606749861466140     
  9.884139952265827E-002  0.286391863380004       0.439092653099922     
 -0.102643176477475       0.254926606622142      -0.780479341469369     
 -0.349225477502367       0.227827205787982      -0.282910747317045     
  0.311708078795680      -0.110128395643263       0.399999104773028     
  0.342266207866721      -0.137009353545154       0.521793128581326     
  0.807915570657553      -0.435824222226308       0.203191708551549     
  0.721574187116338       7.733931737312083E-002 -0.223772217074570     
 -0.549389163712819       8.584117688324715E-002  3.181791541055592E-002
  -1.18482134016984       0.283673421442878      -0.122398271553642     
 -4.050853335605394E-003 -0.206903537314783       0.463051403979108     
  0.183518164294969       7.267952234909739E-002  0.790787453307592     
 -0.267226859580582      -0.367253784889890      -0.970817119968013     
 -2.254503028570195E-002 -4.892647369529615E-002 -0.622889921819300     
 -0.804527927629613      -0.217596745465599       2.331852012438533E-002
 -0.278161347172159      -0.120081787468436      -0.152315493594635     
  0.365806216374254       0.211064215135677       0.315922478058980     
  0.139782772299432       1.897941597505268E-002  8.824955531225308E-002
  2.220973256768379E-002 -8.254933776010236E-002 -2.505199614605948E-002
 -0.136601208414483      -2.775314261884408E-002  6.514491697835140E-002
  2.727051955339991E-002 -7.824381609708609E-004 -0.286895603625409     
  0.107059228858049       3.859341540789427E-002 -0.149960221624329     
 -2.234315752940729E-002 -2.765594417366411E-002  0.136528349705282     
 -0.131233264033904       8.849202093059068E-002  0.288714725271275     
  0.241682942390718      -0.179272810935796      -0.204074703111389     
 -9.764885483846974E-003 -2.812361510222137E-002 -1.761674411999268E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   38.8169340715303        45.3968758922834        36.7139134609609     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.79307407320929      -0.423782386617968        5.57620544877372     
**************************************************
     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
--------------------------------------------------
  1.022618646826485E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.76411058069517       7.955623430124789E-002  4.412690642870385E-002
  2.058701275217326E-013   7.76668524135301      -6.598270633700390E-004
  2.579753989136080E-013 -7.538821645680454E-014   7.78601516471070     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.72445620625231        2.02103539139151        5.75683310897893     
   1.75335617078893        1.94215888328176        1.89408102071988     
   5.96713799813168        5.88194008319281        5.92693308705927     
   2.19737384435019        5.86758039877103        2.11302740413869     
   1.94498410467514        5.80643898405285        5.98423560468025     
   5.94604118897206        5.86378078741430        2.05316215699459     
   1.90014084447419        1.99561115406015        5.76990493655800     
   5.70950148983008        2.00155738909693        1.82944959772141     
   3.88902485993743       4.611699464307760E-002   3.94066152391214     
  7.098610648751350E-003  2.110436431621455E-002   7.78310294839177     
   7.76364899046053       8.046305487491051E-002   3.93148251240931     
   3.89755889035335       7.828276431990530E-002   7.80734790260565     
   3.86678901066650        3.91808039297804        3.89468521316269     
   7.75275562784423        3.96543622549156        7.79315458381557     
   7.73653850493790        3.93848311906604        3.87511040835324     
   3.86708582167925        3.94755394127235        7.79063474531621     
   3.62878226967950       0.192263780550193        5.91042291194934     
   7.55265681551417       0.195431012989486        1.99680074495963     
  0.192098161493285        7.65333618547916        5.82574700338386     
   4.08614832169956        7.65092799515136        1.97455041886033     
   5.79399754052075        7.71008554990074        4.12381214485244     
   1.92091811562255        7.56182747275592       0.289531147588691     
   1.96423487195429       0.223185205907070        3.69296340509422     
   5.88653633217280       0.267844087264363        7.57030535564623     
  0.228390234167012        4.06353333155362        5.78268606053084     
   4.08855066421392        4.11989476297148        1.91646179263812     
   3.68141824274075        3.79792159051084        5.87737761012353     
   7.48692017160686        3.76476530398487        1.96403746796423     
   1.95970928474139        3.73418765709866        3.62807848958556     
   5.81328311702000        3.72483092573631        7.57024336975561     
   5.80167527037539        4.12084200163813        4.06988854728695     
   1.92742739628168        4.14148789453443       0.224237179603806     
   7.58280985813753        2.01108829936887        4.11059915769522     
   3.65162119687643        1.99629803437584       0.193307967519327     
  0.186568531673569        5.84592840205453        3.75072189792881     
   4.10984541299436        5.89512576458517        7.65624917327195     
   3.69427346475807        5.86802447665112        4.10926807004978     
   7.51660739151655        5.91479471270444       8.165711355515289E-002
  0.225344198353920        1.97007406074031        7.65279740999096     
   4.08785436956525        1.99231733678836        3.74460279239143     
==================================================
     Total energy (eV)
--------------------------------------------------
  -279.964290310516     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.103131461221392      -8.959058667547462E-002  8.632821166804902E-002
  0.456082757760059       3.156065074487835E-002 -3.244920523823937E-002
 -0.446228680332030       8.275559857417394E-002 -0.257980903631329     
 -0.729911745794748       4.213784208421797E-002 -0.455236854845955     
  0.328885898205773       0.459575162154548      -0.126785000846366     
 -0.261261178650629       0.224008153598420      -0.100711545598335     
 -0.162871746333037      -0.106596321227973      -0.115962766469123     
  9.092713606548987E-002 -9.465821631536568E-002  0.207452314066002     
 -0.342768827072479       0.143128893346370      -0.159647121981867     
  0.425007460684430      -0.345786465754100      -6.115459097119194E-002
  5.716323571534373E-002  0.158678934356466       4.030192851214045E-002
 -0.237795601962952      -0.856984914383345       0.421233997779866     
  0.379805623992050       0.259201592283089       4.253521612266153E-002
  8.542737501006641E-002  0.334255147383701       0.227524758549714     
  0.666851240940045       0.616992846425097       0.688769488451261     
  0.157301198392532       7.523427181906703E-002  0.179404065328565     
 -1.063809438119189E-002  0.262683626522472      -0.871067748844855     
 -0.306144815212829       0.324476941421194      -0.318262016835713     
  0.351389068655533      -0.127497954809301       0.259737822748727     
  0.360602955917078      -0.129520800858772       0.213396126643633     
  0.837422834483746      -0.465845377125266       0.300855154686300     
  0.713857077070264       6.344734487627920E-002 -0.200783587042053     
 -0.569730143065231       9.954521729995726E-002 -3.922556676076208E-004
  -1.48635228304914       0.387598515913573      -6.114550623248311E-002
 -0.100586248454053      -0.216911870624782       0.302568740732912     
  0.274449028710816       5.616178848319108E-002  0.881142155721367     
 -0.275570300273553      -0.357980712926652      -0.875581470953901     
  5.457327222400691E-002  1.565546787466467E-002 -0.494110972713107     
 -0.719011087375178      -0.215745531613186       3.574433491362484E-002
  5.822985227186558E-003 -0.104973961577547      -0.109228951748292     
  0.172776629894406       0.224241069001747       0.336128870601081     
 -9.948113540802245E-002  0.108832691225542       9.161769947548920E-002
  5.891330162203654E-002  0.210234995972012      -8.113450303112824E-002
 -0.106039077526475       0.290365063948940       9.872139111680447E-002
  5.537418107493759E-002 -0.646987196098682      -0.283653847608163     
  8.078391035239951E-002 -0.120306717766651      -0.151709407903426     
 -1.533005082376386E-002  4.734172887778212E-002  0.140200951941136     
 -8.558760456965036E-003 -3.483790134595872E-002  0.321620796053247     
  0.178181480685488      -0.441243212313306      -0.165807835966556     
 -2.167985234587365E-002 -0.161590681535442       4.639077636040492E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   45.9292378213837        54.8510413496544        43.8566314793949     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -9.73421946524093       0.661544081159551        4.38435953205872     
**************************************************
     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
--------------------------------------------------
  1.090599721715780E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.75693186577113       8.309525057887225E-002  4.686286334230240E-002
  2.051188530809620E-013   7.75311608229466       7.433250966836068E-005
  2.591622335661183E-013 -7.989845544956368E-014   7.77761169371223     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.72340191961628        2.02079388207533        5.75220729812031     
   1.75080037694139        1.94109009737332        1.89413619295834     
   5.95722007327750        5.87528768033745        5.92060842936100     
   2.19286256775843        5.85697614864723        2.10601983535772     
   1.94292359270630        5.79911828510722        5.97723804943514     
   5.94045692055214        5.85445027290631        2.04751058506041     
   1.89902504609282        1.99076026068354        5.76484010964283     
   5.70556240243878        2.00361721580014        1.83118607410197     
   3.88679065908326       4.611420022525566E-002   3.94202679980396     
  6.647255961952503E-003  1.661710798076799E-002   7.77450126339412     
  3.756980628916027E-003   7.75073477505226        3.88084927961827     
   3.89329072405498       7.574347177193487E-002   7.79942159353347     
   3.86344818582122        3.91878318595798        3.88858117663751     
   7.75028341766301        3.96823253637429        7.79440337029755     
   7.73544893037307        3.94048664074241        3.87394693463322     
   3.86162939049062        3.94876436624722        7.78862954064409     
   3.60310725977608       0.184158911542472        5.89972180393786     
   7.52732204298146       0.180207783512799        1.99340187916850     
  0.194268482398551        7.64456668476820        5.82906708523278     
   4.08424863700591        7.63351714216128        1.99559758444399     
   5.80019670695569        7.69696486984863        4.11021751164490     
   1.92929125947943        7.54668713540219       0.290481012269567     
   1.95818374289103       0.227009412371959        3.69742887638058     
   5.87277846276308       0.257120893262823        7.54191592818504     
  0.251071945438225        4.05605060974890        5.78775461062904     
   4.07433196065241        4.11949399107151        1.92535245582012     
   3.67534773390176        3.79050669392146        5.85380849584773     
   7.46474777045060        3.75661227227848        1.95550655034671     
   1.94477118882561        3.73273173702145        3.61557874139869     
   5.79521748282699        3.71798839302883        7.55523350622253     
   5.80948815285824        4.12292211876741        4.06643889348457     
   1.93446715769756        4.12861954271562       0.236821703559465     
   7.57168225381491        2.00662395231128        4.10908962189677     
   3.64219733566328        1.98291336299861       0.188619552976518     
  0.188767988715511        5.85750727470703        3.74287949716012     
   4.11462490196025        5.89306905775767        7.65369685768579     
   3.69008576380096        5.85771466338028        4.11096832476699     
   7.48835162576197        5.91251859207857       8.157793739681356E-002
  0.238628378878513        1.97358411330883        7.64189007741178     
   4.08133544624575        1.99781787396043        3.73109502741082     
==================================================
     Total energy (eV)
--------------------------------------------------
  -279.936512462791     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  7.107139697063637E-002 -8.123696792030730E-002  6.464576764721242E-002
  0.474120525240212       1.718130073696392E-004 -4.684595399506288E-002
 -0.433773523322361       6.236020092191515E-002 -0.280173149186547     
 -0.704131598915607       9.536649548860905E-002 -0.385340845711066     
  0.369655796794255       0.471978795232331      -0.122322075080043     
 -0.308012818394949       0.239108013483327      -5.061922041812422E-002
 -0.167684652779251      -7.305900867202141E-002 -0.120492485766916     
  4.800627312130633E-002 -0.156593383199460       0.175214167054078     
 -0.307170271724722       0.210412660363884      -0.167574993082234     
  0.391125808144692      -0.128946538764316      -5.318990570359296E-002
 -2.051233547320689E-002  0.464956972432822       0.156332835217904     
 -0.199711294112203      -0.774046305660570       0.507186005455810     
  0.353170195568949       0.177949823454009       9.431302894743862E-002
 -7.618349999086911E-002  0.231349730024924       5.042612827755147E-002
  0.569405304711801       0.563193178684602       0.699716269859792     
  0.203239358260585      -0.168235427895286      -0.113839744453397     
  0.104917944500783       0.255638360338784      -0.687858620676916     
 -0.212411865694646       0.407772463500350      -0.272772463113078     
  0.361705395977256      -0.144971997881414       1.809716945943507E-002
  0.338963120158615      -0.113227766545558      -0.214605122481541     
  0.565928472182744      -0.458723053219783       0.389038205569578     
  0.434406495119457       2.570460275935722E-002 -0.158007948613657     
 -0.422175371650674       0.102258810666668      -6.119055603972342E-002
  -1.27750909112454       0.462777501903505       2.135520082182308E-002
 -0.205892375766449      -0.202850765242381       6.287990459072842E-002
  0.346836276253797       4.911180383440701E-002  0.652220091493993     
 -0.258046107717840      -0.324626930111207      -0.412209353895093     
  0.133408609748807       7.654996220448872E-002 -0.207787599048237     
 -0.394888071383854      -0.191742609036200       4.826886720615062E-002
  0.329658388802750      -7.213012499629208E-002 -4.960901897932268E-002
 -0.101453110648584       0.211502445100501       0.344159184353773     
 -0.345586186227403       0.204996321441088       9.003220769191504E-002
  9.138447297744935E-002  0.423532407490631      -0.128494026905973     
 -7.648265807343278E-002  0.552789436558007       0.125696082485320     
  0.109481937766321       -1.21513488074577      -0.262989176189961     
  4.800210541556198E-002 -0.287551964910170      -0.149138528763485     
 -2.811305964569449E-002  0.128604218496456       0.127116340389401     
  0.126783814629906      -0.142244752772052       0.337103845005828     
  8.220459807869693E-002 -0.591715341198140      -0.113303533867068     
 -1.543248864493436E-002 -0.290072407620182       9.296021623013878E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   51.5724833762592        64.9478075743841        49.6035264561577     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -10.9282715903440        1.35743649009709       0.733828694643617     
**************************************************
     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
--------------------------------------------------
  1.090599721715780E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.75154215942135       8.635870039282710E-002  4.867840343738779E-002
  2.039898834443688E-013   7.74155414670947       3.834108609916326E-004
  2.555971565065487E-013 -7.798448127966981E-014   7.77101749447022     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.72421250125487        2.02082640541159        5.74822843284841     
   1.74983221557387        1.93951813403809        1.89424710222915     
   5.94778430067667        5.87032400314438        5.91410553942371     
   2.18666068648886        5.84746030359099        2.09806314059774     
   1.94217075948298        5.79464366560354        5.97087234023500     
   5.93546413643115        5.84640020147750        2.04212392961234     
   1.89862227946371        1.98659800121886        5.76016221926716     
   5.70257653143081        2.00495521930461        1.83312264056044     
   3.88463276704618       4.616551722213374E-002   3.94328899795395     
  6.879181846217704E-003  1.244363466113290E-002   7.76774263969317     
  7.691456433586004E-003   7.73683319207601        3.87565033087720     
   3.88986266830504       7.159108065447825E-002   7.79374018923887     
   3.86129236840852        3.92021256431398        3.88285467908014     
   7.74985063192716        3.97247689719129        7.79621560691642     
   7.73755788469244        3.94423481353499        3.87392098230367     
   3.85760875350144        3.95048464748892        7.78647426662981     
   3.57828169070133       0.179088784727304        5.88093551223823     
   7.49902956334214       0.170938359290184        1.98594499411217     
  0.201062246359272        7.63560636810286        5.83316421704940     
   4.08925680386578        7.61597034037438        2.01240862477125     
   5.81590716385388        7.67700743245994        4.09990955746395     
   1.94408495402954        7.53199358517912       0.289661409619287     
   1.94581905905654       0.231459984822775        3.70250626390785     
   5.84288338056976       0.254462003632259        7.51745258385340     
  0.271863730982702        4.04814082610992        5.79469880687125     
   4.06712102343453        4.12163750372226        1.94392491671100     
   3.66700362153527        3.78052451450734        5.82602151338226     
   7.44741298879844        3.75084529105339        1.94378133826726     
   1.92503366492130        3.72994825536644        3.60331303890941     
   5.78322269830274        3.71100915594788        7.54033493509690     
   5.81746432815923        4.13014535981302        4.06916684418123     
   1.93726306252627        4.12005215940427       0.250342514187891     
   7.56410507524132        2.00986505555845        4.10453751187086     
   3.63365113229351        1.97555143371313       0.184639349321418     
  0.191859692935558        5.85462710068240        3.73107524391841     
   4.12098833306865        5.88777031683285        7.65146538998648     
   3.68660021776858        5.85074058916973        4.11360180776510     
   7.46459434735304        5.90764253716006       8.377693476854937E-002
  0.254216470879183        1.96971273251199        7.63142414447948     
   4.07502331855224        1.99982239231944        3.71894047353002     
==================================================
     Total energy (eV)
--------------------------------------------------
  -279.922161404153     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  4.043850321728799E-002 -7.356737705145397E-002  2.871498353808596E-002
  0.478905601609363      -2.501015016349380E-002 -7.055891452304421E-002
 -0.407952659449138       4.713378325880360E-002 -0.280165821250000     
 -0.658048993668885       0.139773340498592      -0.296735999310440     
  0.406363262361599       0.464911172829047      -0.120922982096182     
 -0.336409022158524       0.243586116753968       1.251918652340935E-002
 -0.178613020597262      -4.172215170029852E-002 -0.125711471461727     
  7.629118814807861E-003 -0.195373525569731       0.136442769227857     
 -0.197151527930091       0.267922854010480      -0.241146387017072     
  0.210723513765449       2.733828734883594E-002 -6.736440331559422E-002
 -0.100525278609916       0.636637277122867       0.220805662519885     
 -0.241279046795889      -0.597017398005331       0.443176905124339     
  0.284901328841588       7.339293805224799E-002  0.173840117142397     
 -0.203840708368851      -8.236871973905206E-003 -0.151139561667989     
  0.340549715194486       0.482711119870014       0.640507610170953     
  0.243029125708136      -0.402368011675270      -0.271571855708318     
  0.236130669583366       0.228616349274850      -0.236347010056689     
 -7.971147464871411E-002  0.456355660433067      -0.122764181561425     
  0.323857457139876      -0.163513265563290      -0.247030554233135     
  0.279392760591214      -8.862220879831467E-002 -0.620735884612475     
  4.748736230569679E-002 -0.410697258052739       0.458029413195284     
 -2.910152041655059E-002 -2.143637842264165E-002 -0.105667449142752     
 -7.303723131013344E-002  9.562206997523838E-002 -0.149271378358204     
 -0.615147842853982       0.476891892814731       9.216409662105284E-002
 -0.290094154969459      -0.172579802159580      -0.148660575883036     
  0.378592085230395       4.218072555777005E-002  0.115256500933790     
 -0.234747531969573      -0.276281454375950       0.196815305123760     
  0.184526543973198       0.112457211572445       0.141235742439059     
  0.103107719087941      -0.168963943440273       5.664702415409480E-002
  0.543564618226454      -3.585654590158621E-002  1.347132818544697E-002
 -0.356985929153998       0.163787252331276       0.326889467004944     
 -0.468891218798196       0.276051272686033       7.642193357843839E-002
  9.812747160033093E-002  0.390379520547322      -0.147322152302785     
 -5.741583005841602E-002  0.657937108881600       0.147500451041763     
  0.163231404545582       -1.35388161871460      -0.229390268484600     
  1.665033219034766E-002 -0.361514441588899      -0.156004782973005     
 -6.042615681903343E-002  0.165955989030188       0.118057511476247     
  0.228803118314097      -0.157132675949859       0.324132970204936     
 -2.582283708471590E-002 -0.547153751937674      -5.723214066463604E-002
 -1.689064516777943E-004 -0.347860324466359       0.122685985366536     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   54.9778316437435        73.9788909315544        53.7958747502892     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -10.7271246774316        1.35149337315168       -4.52105903711632     
**************************************************
     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
--------------------------------------------------
  1.090599721715780E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.74788537434224       8.913049443339684E-002  4.959580487576556E-002
  2.012734749945886E-013   7.73255510505630       8.872669661980821E-004
  2.497936717331906E-013 -7.987225657358347E-014   7.76599676414253     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.72653033556017        2.02034496216457        5.74493028544003     
   1.75060658544299        1.93845360747671        1.89458229867136     
   5.93841290695744        5.86705688554868        5.90691083462435     
   2.17889683877542        5.83992493234802        2.08988884755066     
   1.94324328973126        5.79311511015694        5.96511976623685     
   5.93033132654223        5.84094057051341        2.03700532857820     
   1.89817768789020        1.98291542166300        5.75635617547231     
   5.70135674759748        2.00543190362434        1.83408466018131     
   3.88293684006676       4.652308265729248E-002   3.94442650158484     
  7.741372408762880E-003  8.014534285466205E-003   7.76265374550712     
  1.169128750026144E-002   7.72677140143487        3.87215745630177     
   3.88671198598691       6.600793723408248E-002   7.78973008540536     
   3.86045565743625        3.92304258961556        3.87733514383518     
  3.094623082399960E-003   3.88841452190011        7.74860617434318     
   7.74233851672650        3.94940112694711        3.87507902242612     
   3.85514288088831        3.95204616714013        7.78458143574910     
   3.55676301442231       0.178993734787887        5.86022523623411     
   7.46798419171157       0.168217433118091        1.97718707096195     
  0.211158019496529        7.62795732773698        5.83481055489420     
   4.09961279743249        7.59947737224587        2.01877670940861     
   5.83521109563962        7.65290203884456        4.09637447641389     
   1.95914408408996        7.51896391030093       0.288623615729974     
   1.93260131866500       0.236532727370845        3.70634663891043     
   5.80649011402243       0.258302079742718        7.49694753330656     
  0.289932117362491        4.03914033066832        5.80086151865911     
   4.06619491652854        4.12494599700092        1.96395343808584     
   3.65800727685054        3.76758172166008        5.80293186852838     
   7.43375381133247        3.74706729781996        1.93319146401050     
   1.90791609018130        3.72573550798482        3.59185582638148     
   5.78302605692560        3.70372127460717        7.52657555593536     
   5.82347409401461        4.14214108849238        4.07731608633291     
   1.93248611040337        4.11917401465992       0.265171214436605     
   7.55865228416731        2.01855568521601        4.09724382261207     
   3.62529653135531        1.97674114581308       0.180276299128399     
  0.197342778420913        5.83551453244635        3.71845957217882     
   4.12851314335604        5.87909700465625        7.64759849966361     
   3.68285676609856        5.84704095278147        4.11763118713233     
   7.44511180474097        5.90061567486451       8.864413392589356E-002
  0.269231986832889        1.95809092523609        7.62191606436527     
   4.06993192879083        1.99753321675421        3.71024634525536     
==================================================
     Total energy (eV)
--------------------------------------------------
  -279.884351799097     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  8.212760393304210E-003 -5.415295784968806E-002 -1.198899957738325E-002
  0.471833648895413      -4.542271201792776E-002 -0.107557893705583     
 -0.363585848441088       3.270658434894089E-002 -0.245034999506883     
 -0.593176176049661       0.174651078030334      -0.195166318856960     
  0.426918561433707       0.435738148368019      -0.115892911943719     
 -0.341445943222070       0.235865796458983       8.338332083280835E-002
 -0.187522010828514      -1.219394607451363E-002 -0.129933212150545     
 -3.969149861797769E-002 -0.212474035770010       9.648637036028233E-002
 -5.842500462759324E-002  0.289066050974290      -0.413053608422344     
 -3.325953602513779E-003  0.123803462141126      -0.102311832413489     
 -0.184005395470093       0.574629526024269       0.218064148420409     
 -0.337439180124567      -0.340435379409751       0.313134957010879     
  0.226179322697090      -7.751437296033575E-002  0.338063901197879     
 -0.291815869110137      -0.355361717692107      -0.353514764215741     
  2.333644868628119E-002  0.336345880242598       0.556442432260724     
  0.266848344395923      -0.602244210157445      -0.337470598287904     
  0.348392539242597       0.177940914117779       0.264499736935489     
  8.326147864766466E-002  0.458385865104754       4.419646390304465E-002
  0.260079717692318      -0.191037258460786      -0.413688455655671     
  0.195322191803640      -5.461670420563603E-002 -0.821242432821652     
 -0.510751102823715      -0.339702108135456       0.490484338461734     
 -0.482483070568179      -7.421445926235495E-002 -5.070077138927286E-002
  0.317235049012842       8.152682065516899E-002 -0.254217589275064     
  0.174004441302537       0.443070000814185       0.130887741152710     
 -0.338625407588979      -0.128800321338667      -0.298515934468349     
  0.381353195389751       4.516876286701886E-002 -0.470055663334072     
 -0.207693857763018      -0.209680227209389       0.688873111045392     
  0.222961148984357       0.134041162213643       0.470488518478537     
  0.592699652714314      -0.159052943164911       5.068773305942163E-002
  0.513626946176882       2.088751008242534E-003  7.031260099810616E-002
 -0.523141832702267       8.990667873252255E-002  0.280486818084828     
 -0.365300855462648       0.306139079830693       4.969642263393211E-002
  8.599352062947611E-002  0.183150185100952      -0.149210689365791     
 -4.261164685195609E-002  0.554573558033843       0.172028963622229     
  0.194957792683119      -0.969641445843267      -0.196876401958856     
 -1.658028974990893E-002 -0.311103709924013      -0.167989485383189     
 -9.515109485026638E-002  0.157826910137635       0.104483079106926     
  0.285421901943914      -0.100452798835722       0.279822142183463     
 -0.121929220709110      -0.307103611918735       8.396546956260402E-003
  2.609207797098912E-002 -0.291895882422244       0.123585977761632     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   58.4572093230882        81.2144290639958        57.5855607400231     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -9.19986011288673       0.540374563082495       -9.64579571875879     
**************************************************
     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
--------------------------------------------------
  1.090599721715780E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.74671031093109       9.193980927975308E-002  4.951880196907898E-002
  2.028058440111230E-013   7.72640193933994       1.849385390390643E-003
  2.509374700911400E-013 -8.523468302160657E-014   7.76263954459065     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.73125454219957        2.02045093545170        5.74198613494626     
   1.75389812298449        1.93813851765984        1.89573426102650     
   5.92944908458014        5.86625250192428        5.90001287889648     
   2.17079749893688        5.83541407593987        2.08165724241175     
   1.94596930567074        5.79485556596186        5.96019142267728     
   5.92519137680574        5.83838327088335        2.03296787013633     
   1.89800974422407        1.97941243069923        5.75362868148355     
   5.70251964607494        2.00501963463231        1.83510684025667     
   3.88277695256558       4.784185458433658E-002   3.94502437748356     
  8.364600651723576E-003  3.064772339699564E-003   7.75934177030640     
  1.472951070855593E-002   7.72133567539255        3.87057597090106     
   3.88464668023561       6.064442386896973E-002  2.512734648990118E-002
   3.86100380701077        3.92710811178850        3.87351280641126     
  7.521870990074613E-003   3.89175532324223        7.75096711379918     
  2.822527532153887E-003   3.86561671484629        3.82754955466686     
   3.85420352794427        3.95303680031743        7.78329483503306     
   3.54017524295696       0.182756116124291        5.84395977763881     
   7.43984331484403       0.170347635730780        1.96922780429603     
  0.225309687846464        7.62123417954724        5.83130535430715     
   4.11440260702248        7.58598092145188        2.01415713574987     
   5.84911878292802        7.62598476012609        4.09989214977357     
   1.96942984327754        7.50701002510139       0.289382826078785     
   1.92343413303298       0.243193068196332        3.70675554051569     
   5.77454297796690       0.268885152998208        7.48021049727771     
  0.303121729289244        4.02934522201518        5.80481773667174     
   4.07135927144686        4.13242939259696        1.97813501063817     
   3.64803904704997        3.75103313432197        5.79092721949800     
   7.42546044318300        3.74778479366141        1.92665793375222     
   1.90064244725585        3.72137871806873        3.58316435550412     
   5.79150938284960        3.69722255891607        7.51543345177381     
   5.82322588047871        4.15703046394909        4.08914715516348     
   1.92208398256537        4.12506755403983       0.279949411024486     
   7.55551462517507        2.03046460692064        4.08727712543962     
   3.61855720210307        1.98713388245835       0.177870596111033     
  0.206344968702958        5.80487891976317        3.70623514088966     
   4.13635123880971        5.86820362090804        7.64166896831510     
   3.68062535298441        5.84708571156537        4.12299079003128     
   7.43071451921526        5.89456764440213       9.726418230787261E-002
  0.283498310401511        1.94207859197204        7.61359792040002     
   4.06632248623993        1.99218675184152        3.70304661667166     
==================================================
     Total energy (eV)
--------------------------------------------------
  -279.839796114993     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -2.427571901369635E-002 -2.364839816923775E-002 -4.865838694411780E-002
  0.445055344386296      -5.829498570408515E-002 -0.156854416037865     
 -0.299217169824174       1.586831326483612E-002 -0.168165689107851     
 -0.513618511098181       0.200585000357391      -8.729687290467077E-002
  0.428436843749762       0.382781780834860      -0.101817655389659     
 -0.320874396581485       0.222053641822887       0.152680355856637     
 -0.202088963294879       7.547592744742264E-003 -0.134095061060908     
 -7.871030173811938E-002 -0.199661369474637       5.005643612589072E-002
  2.944738838711052E-002  0.263918694425218      -0.633113475329065     
 -0.172472867100293       0.166968814596074      -0.168322570235213     
 -0.259031526642380       0.336923693016010       0.152788939439461     
 -0.462907163413490      -6.740961039222426E-002  0.173694631831769     
  0.184285806420056      -0.236772255455076       0.533114412286692     
 -0.382420291497588      -0.710943761615366      -0.526532611813843     
 -0.305849238948907       6.044384177931990E-002  0.482282573976366     
  0.268229942312055      -0.733640490798974      -0.352205819696014     
  0.423273224374271       0.118393452943253       0.612901578224772     
  0.236987642168601       0.429632843419120       0.156909370945663     
  0.173068518023969      -0.219601495359450      -0.391409773151343     
  9.538194432781071E-002 -1.279244087955583E-002 -0.754600157428280     
 -0.834564285449567      -0.239957961937889       0.475068627367518     
 -0.780349005615080      -0.101297497062779      -1.464310613980241E-002
  0.583628607753402       4.592275642276741E-002 -0.343690206390920     
  0.841128252747542       0.377939502325803       0.144215854822419     
 -0.352141685023356      -6.646102296642341E-002 -0.375552669293867     
  0.353341098818726       3.088400202841392E-002 -0.859654787169361     
 -0.159852222689545      -0.114251600902692       0.904779416672873     
  0.246598908965887       0.133527490159261       0.715035025920975     
  0.868419560128929      -0.163611101084251       3.954969181427629E-002
  0.349565077024347       3.395058921990480E-002  0.111422446541723     
 -0.479758560675911      -3.577065763700218E-003  0.211052810668279     
 -0.106016499679890       0.302962402028220       1.081706583645013E-002
  5.501277891395756E-002 -7.917476981487408E-002 -0.140940777735973     
 -3.423192033516339E-002  0.275446311721540       0.200393511923619     
  0.193460087582113      -0.194787161110420      -0.166206418406304     
 -4.858406551777816E-002 -0.154852865637263      -0.183885316530766     
 -0.136961729217771       0.110135033906546       9.025008554427268E-002
  0.308485605172090      -3.167619577662910E-002  0.199342770154593     
 -0.195093548773158       4.272016442161439E-002  8.200352987249798E-002
  6.399750996090528E-002 -0.145452831809902       0.109189177337017     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   60.0617328808496        85.4347701524657        59.0533770582304     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.10483032305361      -0.922602668959692       -13.0197862928257     
**************************************************
     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
--------------------------------------------------
  1.090599721715780E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.74800446053867       9.390449368458177E-002  4.908030730427228E-002
  2.048359592367344E-013   7.72315768274605       3.064678847148677E-003
  2.507783046377564E-013 -7.939403655339583E-014   7.76094217843504     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.73786393930519        2.02083832675496        5.73946755444398     
   1.75866257201121        1.93858148355888        1.89713874417317     
   5.92167257421244        5.86676778038157        5.89406455639787     
   2.16131123016477        5.83361795732390        2.07388806847606     
   1.94998326689684        5.79875000802624        5.95614495072487     
   5.92136151303235        5.83802854554912        2.02955495685290     
   1.89812576536730        1.97716314252068        5.75222631594976     
   5.70561674702769        2.00397522926493        1.83686050671668     
   3.88422342237998       4.915383779584946E-002   3.94501182736685     
  8.827735009914009E-003   7.72091533380774        7.76057388695790     
  1.728119248421460E-002   7.71982635443872        3.87060165371703     
   3.88346812164244       5.465868406558695E-002  2.668945304169299E-002
   3.86264441814647        3.93187493522091        3.87141193100136     
  1.136797528739015E-002   3.89476945848040        7.75365597475147     
  1.089840775895528E-002   3.87323307218981        3.83189301124547     
   3.85547368605557        3.95309369090947        7.78207463908414     
   3.53187396150354       0.188747947133290        5.83535680234451     
   7.41785535171688       0.175546775408455        1.96432850081837     
  0.241193192268416        7.61430221316707        5.82457492546144     
   4.13289987734303        7.57513551392382        2.00100220514577     
   5.85420383732664        7.59785421630391        4.11291542912444     
   1.96915560370061        7.49699219968808       0.289902470268814     
   1.92229435189949       0.250569550124004        3.70408181743579     
   5.75695593981043       0.284229843063973        7.46686236970901     
  0.310712712966250        4.02066730623860        5.80514257686440     
   4.08157990082254        4.14384150844630        1.98243389972407     
   3.63625586371924        3.73248585033657        5.79079740131053     
   7.42262550070430        3.75222807786602        1.92918209949442     
   1.90624722189651        3.71522564097873        3.57616984341062     
   5.80485614262699        3.69124364739585        7.50635178379538     
   5.81925459383808        4.17259834699254        4.10508032163038     
   1.91232443635812        4.13497874569403       0.293632986852827     
   7.55351065594159        2.03989092880018        4.07666869835014     
   3.61232324448454        2.00308768931682       0.177564043270986     
  0.219503549011252        5.77438985760295        3.69194498631461     
   4.14512655868697        5.85725304762777        7.63541829513969     
   3.67901422185609        5.85079577293726        4.12946883303150     
   7.42260007364384        5.88823952566847       0.107634841118107     
  0.294317194039829        1.92732902258810        7.60848548087241     
   4.06662396769539        1.98432946747602        3.69520757428989     
==================================================
     Total energy (eV)
--------------------------------------------------
  -279.829315538285     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -6.006391758125578E-002  1.100552847620174E-002 -8.948373674987314E-002
  0.402956000163659      -5.811171342335988E-002 -0.197920205591683     
 -0.227578642134843      -2.364749246336900E-003 -5.477565815474632E-002
 -0.408671378165404       0.207236729056412       1.573443149943136E-002
  0.420416981232823       0.311695256150994      -8.328004552046289E-002
 -0.279527993962465       0.196854700236522       0.224514801026631     
 -0.218356172092863       6.369393860886397E-003 -0.144960735221698     
 -9.773164124265968E-002 -0.157402172072787      -2.275755436270203E-003
  8.370493241424311E-002  0.219589980796281      -0.824078518204314     
 -0.324656304469741       0.187357641246084      -0.250110426350351     
 -0.348993658828570       0.101331594167615       5.965129058772167E-002
 -0.529683401210949       0.209765510167263       2.048487913684529E-002
  0.185305076035459      -0.395937191164566       0.679108956631034     
 -0.486086621273422       -1.00036125091742      -0.594476859313143     
 -0.542086765277376      -0.349668626842908       0.411784829599630     
  0.266127687564125      -0.795038129335680      -0.340079447849319     
  0.451710158182299       6.436997569663098E-002  0.750465246816525     
  0.363627019385851       0.379657356670094       0.209694216161630     
  8.801351278145053E-002 -0.239475035140219      -0.251361058844450     
 -2.069177073032167E-002  3.353941583082578E-002 -0.479795701923586     
 -0.854036484558730      -0.108561721947009       0.387939823452068     
 -0.797336228944344      -0.101835345921091       8.342755082916948E-003
  0.642413307972926      -1.241284328643661E-003 -0.402649000447304     
   1.17726253282909       0.278578040380891       0.177776491038100     
 -0.322443466381104       7.513664895684560E-003 -0.327721792988324     
  0.304927247985783      -5.096066479818195E-003 -0.924346028450057     
 -8.511994079853143E-002  7.665838152247264E-003  0.819546895866595     
  0.261855694904514       0.111996702125111       0.721862239752303     
  0.851063507399522      -0.158054732943451       5.128182612909510E-002
  0.157530124500408       6.020996846022870E-002  0.150952394278008     
 -0.302620569043533      -9.800088671073220E-002  0.122659305368856     
  0.149893608695509       0.276462277711195      -4.115947271412762E-002
  2.865571839811810E-002 -0.265382896299517      -0.124122615106943     
 -2.307799527934674E-002 -0.105541525238313       0.233745092794191     
  0.170383232367035       0.636044297986721      -0.124948035830039     
 -8.334758281907034E-002  4.372257604954566E-002 -0.205498970523313     
 -0.180752720891302      -1.241291390701905E-003  7.150578836393458E-002
  0.320828869283991       0.100610140607358       0.105255838831025     
 -0.235406343118146       0.316167162167175       0.139114579924113     
  9.797434678606551E-002  7.739731704205002E-002  0.101614264138255     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   58.8521989887821        87.7960619902378        58.9139121226097     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.46322286580384       -2.27338717159269       -14.1011583418231     
**************************************************
     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
--------------------------------------------------
  1.133567832796800E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.75159769064621       9.537578166862179E-002  4.826381770042868E-002
  2.031726473720492E-013   7.72223844399708       3.811210280981778E-003
  2.480588203911102E-013 -8.358375305805607E-014   7.76073417443741     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.74625438092621        2.02119774626198        5.73726099018122     
   1.76459804454549        1.93915215229496        1.89813436015169     
   5.91531956558949        5.86860059227348        5.88871667877398     
   2.15214291369912        5.83356567082890        2.06574306674554     
   1.95551658170951        5.80484020822918        5.95280838315499     
   5.91838382046438        5.83926541435492        2.02553175326059     
   1.89826668209692        1.97555145586342        5.75146393447313     
   5.70966813614500        2.00190447940783        1.83829928810613     
   3.88686288439147       5.043819319556171E-002   3.94409267181335     
  8.060026692754241E-003   7.71550925605922        7.76085348825189     
  1.925602423820259E-002   7.72110449195614        3.87099339275292     
   3.88252129299353       4.900140655095083E-002  2.774601321193139E-002
   3.86561486562784        3.93724314584662        3.87069765676464     
  1.416166701403351E-002   3.89604355164177        7.75652152557920     
  1.765965372299256E-002   3.88181382798637        3.83759293190791     
   3.85879286427652        3.95231469030935        7.78106757703681     
   3.52992874400229       0.198040312276260        5.83846880128070     
   7.40278047614268       0.183825131220409        1.96426534980466     
  0.258203252287352        7.60644937196389        5.81540786319841     
   4.15313524677690        7.56710289264908        1.98144423249065     
   5.85010194991155        7.57014761604826        4.13292465845604     
   1.95836549461487        7.48784683962856       0.288873545567109     
   1.93004517885635       0.259159584512878        3.69601413852651     
   5.75744943981215       0.302443288367860        7.45784908047853     
  0.314639869775285        4.01258793671987        5.80154412677815     
   4.09733441287166        4.15867418065401        1.97470346904379     
   3.62466970255274        3.71423310047180        5.80138214038309     
   7.42373347732253        3.75787318390685        1.94012493026876     
   1.92503307598812        3.70628887160937        3.57173527223512     
   5.82259835960150        3.68495778953486        7.49966048777928     
   5.81266715832708        4.18916750175807        4.12303710807241     
   1.90686722639961        4.15000000930374       0.304755669775620     
   7.55420781841619        2.04609124138277        4.06586430288659     
   3.60534574751698        2.01778190836931       0.181245264235695     
  0.234929978209185        5.75634715737760        3.67723661500905     
   4.15366298243227        5.84904154606771        7.62703582529021     
   3.67692751253321        5.85495460460566        4.13622609117143     
   7.42090419886523        5.88389345911733       0.117281279044731     
  0.299415030205104        1.91802201703110        7.60611083017446     
   4.07136085506598        1.97866355327235        3.68790473997167     
==================================================
     Total energy (eV)
--------------------------------------------------
  -279.873795283838     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -8.958988491614142E-002  4.166932726184976E-002 -0.135682787792469     
  0.334378641572221      -4.284542755835690E-002 -0.226573718554744     
 -0.142054393975824      -2.316784016970114E-002  9.447879699590116E-002
 -0.303272520038499       0.206107026783058       0.115469413534972     
  0.391586213139446       0.219086410027116      -5.716767657520690E-002
 -0.194629479718835       0.169811834021133       0.291137470530239     
 -0.245688322203966      -6.640255605515992E-004 -0.163219706045617     
 -8.944290480313635E-002 -8.935891931456175E-002 -5.394525860915633E-002
  0.101015527852077       0.173046467630970      -0.888996733775387     
 -0.449962693355832       0.220787094069200      -0.321997129503368     
 -0.429502213428205      -5.723819743894386E-002 -2.962123678446842E-002
 -0.474992983440369       0.439718848464804      -0.135057249678027     
  0.237427474376287      -0.525492637826352       0.717803477908987     
 -0.544537177402402       -1.15582843834664      -0.559355013325376     
 -0.622452095849133      -0.728594266072493       0.318913706791569     
  0.285128678189322      -0.797076286379326      -0.323790349197659     
  0.468474463465855       5.421411177169076E-003  0.595377068647772     
  0.458865705334014       0.316164672156476       0.184167564397172     
  4.616344689046323E-003 -0.226771496714219      -5.647228927059229E-002
 -0.143090638149912       8.587013580161720E-002 -6.444999216627362E-002
 -0.599644065821873       6.503355525459703E-002  0.234472175577888     
 -0.561115045337427      -7.838238802127748E-002  2.801682975468570E-002
  0.478233938325399      -5.612124374589813E-002 -0.409165080824667     
   1.11962514850050       0.150307632753305       0.238102918438646     
 -0.264965785478874       9.290774891813515E-002 -0.138156675212366     
  0.226906431490646      -6.719028183878049E-002 -0.670434247131439     
  7.231996299624917E-003  0.132703911616020       0.524768287834276     
  0.278208255787531       9.104404639477744E-002  0.484993452536266     
  0.510716850874451      -0.115173216426992       8.082058361996619E-002
 -9.492820237006569E-002  8.917310904390355E-002  0.193528272963058     
 -2.299766720272498E-002 -0.199513592071662       1.835298462136287E-002
  0.344204010364912       0.206051270434925      -0.109644592202873     
  3.602282366651470E-003 -0.356038530694164      -8.498243364939287E-002
 -4.608303222297389E-004 -0.463707974198586       0.262283438939766     
  0.139178366092695        1.19874679001823      -7.195318640540251E-002
 -0.118362357094900       0.238171470233933      -0.224991665625080     
 -0.219354322505303      -0.103041781246129       4.592814429355631E-002
  0.316847765443619       0.238425957588476       1.891205466100186E-002
 -0.233219162473262       0.431489384663608       0.170774398130020     
  0.132740419909873       0.273706109359613       0.103179592414685     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   53.6253810565719        88.5290838147381        57.0794983616850     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.70995089193788       -3.24448483557634       -12.4522848866382     
**************************************************
     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
--------------------------------------------------
  1.133567832796800E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.75674792001172       9.712328740140633E-002  4.676996804961396E-002
  2.115159905596523E-013   7.72380567157898       3.421564971478083E-003
  2.536453051784352E-013 -8.415685618159336E-014   7.76239157943970     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.75533934356491        2.02249249776439        5.73436677282639     
   1.77239588711593        1.93990683617870        1.89866831270593     
   5.91033265636759        5.87249171096441        5.88444567806951     
   2.14288477379850        5.83545444734131        2.05755893649484     
   1.96227615224555        5.81295186511280        5.94980720844848     
   5.91635292362541        5.84258080857724        2.02121301151962     
   1.89865546637570        1.97404671302486        5.75183426354139     
   5.71472269107752        2.00113930461559        1.83838219627169     
   3.89057969654244       5.224108911407974E-002   3.94161985976231     
  6.267948670453769E-003   7.71265941311975        7.76157902590747     
  2.031609380729156E-002  8.591587170783539E-004   3.86768306527687     
   3.88161615577480        7.76799878915706       3.164616880557231E-002
   3.86975423737978        3.94328900666606        3.87145643232468     
  1.566199147936731E-002   3.89550461237132        7.75997991021808     
  2.257769828019558E-002   3.88951192553964        3.84467722712609     
   3.86416697133775        3.95086097075817        7.78035227347599     
   3.53455295557740       0.208537271483593        5.85187986338332     
   7.39550354067302       0.195560357069888        1.96636686972521     
  0.275218587338119        7.59710277724347        5.80576030124019     
   4.17199890135020        7.56343478129476        1.96110731412841     
   5.83975736962697        7.54720467444741        4.15548454615890     
   1.94120878219297        7.48036111970760       0.286231445168108     
   1.94599993449932       0.267461925470932        3.68328633876036     
   5.77616413516334       0.322907311544678        7.45452364672366     
  0.313948671724625        4.00643335675763        5.79719395614392     
   4.11832354314580        4.17649769239561        1.95788720642884     
   3.61389236477608        3.69814340087800        5.81923941333164     
   7.42893635316140        3.76542555452069        1.95866242076717     
   1.94946994416889        3.69512842681125        3.56950113988218     
   5.84006998294034        3.68148520072810        7.49901410605596     
   5.80691866010684        4.20389358857128        4.14165659950450     
   1.90727291238512        4.16964057567794       0.310937411156329     
   7.55513440451944        2.04782503666564        4.05394713116556     
   3.59840451587587        2.02667184284230       0.189559143800159     
  0.250487363024818        5.75778021030757        3.66165400736987     
   4.16119349232460        5.84740310082042        7.61833366258427     
   3.67215922694919        5.85950758347637        4.14276338213411     
   7.42495536212993        5.88566599298306       0.125156475514791     
  0.301167472557287        1.91603038935097        7.60632857514737     
   4.07849971293616        1.97851523453813        3.68162919584748     
==================================================
     Total energy (eV)
--------------------------------------------------
  -279.942452281870     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.115351102410589       6.681541059284082E-002 -0.159862007180759     
  0.243809081401942      -1.958634539572923E-002 -0.250202056526048     
 -5.125187419204233E-002 -4.606252789844430E-002  0.265076620761825     
 -0.199140596051178       0.195661245266576       0.204084360883138     
  0.348131524913550       0.111141726265470      -2.086383222811359E-002
 -7.121012262501648E-002  0.153787603482451       0.340036638371213     
 -0.276122804372998      -1.437705547030007E-002 -0.182729741621737     
 -6.441949818191635E-002 -1.561861892796976E-002 -9.463511956665241E-002
  8.687188292858673E-002  0.134383378747361      -0.796530830892728     
 -0.526445461244485       0.324058744916878      -0.363173371189775     
 -0.441263941039056      -0.142270416681490      -0.115771905440983     
 -0.295613800708872       0.627992919267590      -0.258890809103391     
  0.316725062290371      -0.599092972992457       0.646053518305955     
 -0.511312909523134       -1.13123188572737      -0.426486072450244     
 -0.571961325275692      -0.869777390999857       0.213848438802042     
  0.280110213982663      -0.713374243857902      -0.281059631439788     
  0.468013860621638      -3.992474119154946E-002  0.221764428297975     
  0.518759480296969       0.245514091540255       0.109178220009359     
 -7.408277590720215E-002 -0.173607330943930       0.145268464471319     
 -0.246298162032965       0.133860444701886       0.351386848479707     
 -0.188343940140317       0.260361608544463       4.211144537468125E-002
 -0.156933937995247      -3.769496531173436E-002  4.285728652450792E-002
  0.117916428648633      -0.101756434388557      -0.360541055470446     
  0.704455530839744       1.110623394868483E-002  0.306623338708934     
 -0.191926040319871       0.172273352172751       0.106615157678871     
  0.112617378896084      -0.155553527377896      -0.195052424978036     
  0.105137833352889       0.244046241780077       0.110451945432056     
  0.288324058687121       7.265952877344647E-002  6.518545353017534E-002
  1.913980923410837E-002 -3.265325503465716E-002  0.123442396058847     
 -0.328800010623906       9.706524508418878E-002  0.204947345612710     
  0.261998035214049      -0.280804585879479      -8.561014532314523E-002
  0.428313452917933       8.792827701776029E-002 -0.192117905819274     
 -6.930191436789957E-003 -0.295234440218688      -1.914179273573834E-002
  4.217244716049102E-002 -0.673242514943163       0.270092975155599     
  8.134326560424905E-002   1.23916452366208       1.456935130940423E-002
 -0.145702980210231       0.298686914129516      -0.242750706088885     
 -0.228568548344197      -0.141286413753292       1.247756284357077E-002
  0.287892698604296       0.252141770240818      -5.137151166699924E-002
 -0.201482571780625       0.408251240350586       0.181567372143539     
  0.176293937651660       0.343864047120442       0.113781692799436     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   46.4757704491783        86.3090727143965        53.6475221134594     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.43300959290604       -3.33526858944163       -8.88065635952740     
**************************************************
     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
--------------------------------------------------
  1.133567832796800E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.76384817724148       9.903939484910966E-002  4.441756547994970E-002
  2.053419008469228E-013   7.72760834686659       2.416750668232026E-003
  2.482153864113400E-013 -8.884202087946073E-014   7.76577586936913     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.76559397350875        2.02505040570460        5.73185346115266     
   1.78118760647806        1.94019192065996        1.89861601454598     
   5.90743342984001        5.87740482517175        5.88146854842609     
   2.13377288611163        5.83942486016769        2.04976311114506     
   1.97065203484212        5.82329468831857        5.94764443733324     
   5.91566912831194        5.84794432212383        2.01742434093594     
   1.89944464932232        1.97257023992167        5.75296645229445     
   5.72119324468331        2.00169030482955        1.83763161493329     
   3.89541872079181       5.498710547349392E-002   3.93702618465211     
  3.534989250627482E-003   7.71249024447727        7.76219700503672     
  2.048526790481258E-002  2.763198574133765E-003   3.86872900309854     
   3.88114365386242        7.76902292820388       3.026321933029542E-002
   3.87561194752443        3.94893973983920        3.87392748304025     
  1.630519312141516E-002   3.89352043079980        7.76388635315409     
  2.633779341443372E-002   3.89659709697426        3.85295197765207     
   3.87093842746304        3.94893907027898        7.77943724430086     
   3.54584703071994       0.219949121765410        5.86981740127876     
   7.39886705796886       0.210904245489556        1.97038390981573     
  0.290412757519092        7.58607501256907        5.79960732206937     
   4.18859403519216        7.56443397298593        1.94654273863296     
   5.82802727196126        7.53001647620552        4.17846247874776     
   1.92308792761550        7.47599085325116       0.283071577176817     
   1.96528857175599       0.274068459950282        3.66636994865409     
   5.80821783013977       0.342174294796517        7.45609674979614     
  0.309076189224930        4.00512399551830        5.79472931182793     
   4.14211451389430        4.19354667612882        1.93835757689337     
   3.60496682567742        3.68508902188382        5.83916712476377     
   7.44035181974792        3.77507384632729        1.97918706952855     
   1.97523167491449        3.68614334824391        3.56688606103045     
   5.85527516040278        3.68176212040060        7.50367756084857     
   5.80725999539704        4.21596971500417        4.15763231974583     
   1.91580036451671        4.19120774184440       0.313750127201518     
   7.55748435652138        2.04729625704308        4.04300741143997     
   3.59274460338974        2.02728028117902       0.201128531739212     
  0.265959231529931        5.77852217460042        3.64601494078234     
   4.16851587492155        5.85294703167855        7.60744191471293     
   3.66567317983644        5.86373040596585        4.14964084460600     
   7.43561426401616        5.89162598049555       0.131759358516939     
  0.299973348930711        1.92118860342736        7.60928906491903     
   4.08745602056631        1.98426316944367        3.67649685565639     
==================================================
     Total energy (eV)
--------------------------------------------------
  -279.979541414363     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.140837611974095       7.874507881159845E-002 -0.162476248724968     
  0.146226141693872       1.468000191749628E-002 -0.270828573664083     
  4.014812303470856E-002 -7.023041705901592E-002  0.434465778893590     
 -9.533870094294918E-002  0.179161433609025       0.277295791977876     
  0.300334443250740       3.039981930213557E-003  2.353508359960686E-002
  7.497074048965449E-002  0.155225600407824       0.364337960880233     
 -0.306170399609215      -3.794951930893928E-002 -0.195148929129622     
 -2.848665000531657E-002  5.369423407658160E-002 -0.124113280438912     
  5.729961499774971E-002  8.641085256162104E-002 -0.595339221015389     
 -0.515660590410160       0.460976745846009      -0.320764092948241     
 -0.398714916846534      -0.155378836859267      -0.157029243515757     
 -6.934923580237913E-002  0.737582433184269      -0.303088377678797     
  0.417269673623518      -0.590410616893790       0.511897013369274     
 -0.382452131485623      -0.940248585354447      -0.241878413132505     
 -0.441155550592966      -0.751047267129582       8.774107530893628E-002
  0.275414873550910      -0.560830899138413      -0.182223923085122     
  0.432992676680960      -5.700825125372062E-002 -0.217471203476003     
  0.520598625593920       0.175826464990719      -2.924310888075511E-002
 -0.139617746963233      -7.998410626643632E-002  0.279233891842056     
 -0.313343073738235       0.166629408780059       0.627265450990361     
  0.238795682281161       0.460592155511925      -0.163057624921035     
  0.267613797440291       1.526280965117212E-002  4.349080071828055E-002
 -0.285880852517196      -0.126582220350085      -0.257703587579960     
  0.126202565320806      -0.101363418045993       0.356116580272656     
 -0.106854950522428       0.224018203918980       0.310123494729012     
 -1.370597208509732E-002 -0.244354601494885       0.270901574467981     
  0.195534398583587       0.321462447568099      -0.278749277651340     
  0.278865659575127       4.974626090466459E-002 -0.365138052575024     
 -0.481218642801414       5.470459860950466E-002  0.177664345421218     
 -0.501826998049367       7.926825623226086E-002  0.183831187517910     
  0.448345693378333      -0.334863736786938      -0.169950607969809     
  0.357781059667033      -6.832719171087155E-002 -0.295057689896051     
 -1.137125698041058E-003 -0.138135539440755       6.467771256006279E-002
  0.101799508932657      -0.669301787474914       0.250082004593415     
 -9.471363698971641E-003  0.796213028338284       0.130512172263947     
 -0.174377783044104       0.188767378945218      -0.233801863614079     
 -0.198255710381167      -0.112955447205495      -3.436969069322011E-002
  0.238704816538520       0.179513603254853      -9.592584252604328E-002
 -0.144395128929902       0.271718247556944       0.163155427253255     
  0.223271949109777       0.285077393373833       0.132845956926288     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   39.3768565607603        81.7687068755999        50.0337640639642     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.49785042046564       -2.79132557369194       -5.15352943429780     
**************************************************
     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
--------------------------------------------------
  1.133567832796800E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.77208471461312       0.101043452375646       4.074201070697564E-002
  2.096494199775394E-013   7.73349535459051       1.896899265177538E-003
  2.521431123813671E-013 -9.406042146923072E-014   7.77074894466213     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.77651995197421        2.02898786384517        5.72975833938812     
   1.79089282398334        1.94095730156586        1.89763109999406     
   5.90655450191854        5.88353581667361        5.88044771733528     
   2.12464627324205        5.84609259995147        2.04346366401691     
   1.98011280344223        5.83553742679971        5.94686881681531     
   5.91667852637567        5.85511334022929        2.01398972521796     
   1.90000718574904        1.97132718821443        5.75442925727896     
   5.72855865621447        2.00313254028854        1.83597744693994     
   3.90059697572586       5.801929083392000E-002   3.93074630065702     
   7.77125048886914        7.81696625654287        7.80492771869971     
  1.947015051479629E-002  4.683719027282717E-003   3.86967227142149     
   3.88138655914727        7.77471085743252       2.818077632816073E-002
   3.88242653985174        3.95415448984804        3.87779081145864     
  1.554287909758170E-002   3.89051792014229        7.76940251221567     
  2.927199033892569E-002   3.90335668258436        3.86210616931412     
   3.87856879556252        3.94684969981904        7.77899095714046     
   3.56424351131261       0.230676426820787        5.88568878899062     
   7.40928515265100       0.230358814458887        1.97326272226520     
  0.303146928365703        7.57495262162513        5.80202137794339     
   4.20014012350128        7.57057885447822        1.94192952732803     
   5.82051435992821        7.52230305621625        4.19979733078642     
   1.90826140553726        7.47553151813836       0.281806541502209     
   1.98290920493339       0.279259544676808        3.64622522925343     
   5.84406526490037       0.357876162376231        7.46382525358840     
  0.301134265652314        4.00863808494525        5.79790866372690     
   4.16538212716092        4.20685730649819        1.92298141141515     
   3.59927951573455        3.67560334362025        5.85573563107710     
   7.45579309223203        3.78574688076197        1.99391323733946     
   1.99430748165115        3.67885924016630        3.56972429048190     
   5.86605438641181        3.68474174514447        7.51308146270701     
   5.81603747482748        4.22338267555497        4.17161829184385     
   1.93155871991680        4.21068921487049       0.311074504965564     
   7.55929154669696        2.04531875131419        4.03177294243394     
   3.58843931621127        2.01969276521338       0.214829875011542     
  0.281260930001777        5.81163730085209        3.63299833406624     
   4.17465457012113        5.86365661203210        7.59504374269818     
   3.65710131597768        5.86653196675667        4.15479169619072     
   7.45060299623694        5.90152318426111       0.135837981632189     
  0.297601077197631        1.93217579575839        7.61600979295504     
   4.09811345115065        1.99485329684311        3.67281109640387     
==================================================
     Total energy (eV)
--------------------------------------------------
  -279.976619086185     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.166626635513888       7.752718634575305E-002 -0.147708785326740     
  5.055666868839239E-002  5.905560722732749E-002 -0.278471890265844     
  0.122373292657912      -9.798320141739623E-002  0.570711072063389     
  6.781320883732802E-003  0.138700222403473       0.309347384771165     
  0.254898036074487      -0.100835554113127       8.079315195401077E-002
  0.205042856484349       0.171061105801926       0.366249226548632     
 -0.323159000038133      -6.854861013580031E-002 -0.196409038290520     
  2.258678814738185E-003  0.117161209884998      -0.133758978609007     
  4.152893997886477E-002  5.077285294048464E-002 -0.379902967985623     
 -0.365568006642074       0.589434289153260      -0.207234537974236     
 -0.309258174155690      -9.506889042801400E-002 -0.117644802599926     
  0.112006147628514       0.743602756100354      -0.232364574566423     
  0.499651556190939      -0.550387493640257       0.375576913426507     
 -0.198955942712611      -0.620770071940728      -8.349249517640098E-002
 -0.311958358379415      -0.531486537803499      -3.694619457239054E-002
  0.274294148475450      -0.397965781477129      -5.151268682090607E-002
  0.352610948800310      -3.949421198787020E-002 -0.558579743980265     
  0.474460854292642       9.555002152624838E-002 -0.172195839535626     
 -0.196747329686824       4.595265994911336E-002  0.265541373416914     
 -0.333581091469298       0.168215946790333       0.675111054897035     
  0.536544012712500       0.616418863388991      -0.351193469446744     
  0.590171652597342       7.868358748094897E-002  1.899827794736304E-002
 -0.603328676439081      -0.141586567528782      -0.107559684720405     
 -0.431983294597034      -0.152483381750264       0.349630484789471     
 -2.742978940924906E-002  0.244562082263040       0.384203125405653     
 -0.139831753508692      -0.308968015296615       0.577065181970902     
  0.274865521054879       0.360550995703764      -0.538791103491601     
  0.266596177382315       4.140829706270280E-002 -0.628241490081183     
 -0.787272900076823       0.126676615940651       0.204888995055414     
 -0.578365296764597       4.730678318799005E-002  0.132618277271394     
  0.452541052185385      -0.342713431668835      -0.234263025865535     
  0.149016842717964      -0.214397954983507      -0.362358948047681     
  1.801404933073107E-002  5.045845577895545E-002  0.160142808662047     
  0.173831496808299      -0.446174247658888       0.190845560384156     
 -0.121691831304257       0.134027958243916       0.248731202548426     
 -0.196259246844320      -5.341562484451076E-002 -0.185766190544624     
 -0.126012586812207      -1.906180314833595E-002 -8.202914290633094E-002
  0.179342019624658       3.061252863208536E-002 -0.102768892390735     
 -7.823307362112406E-002  6.374147447935130E-002  0.118372300799859     
  0.255366989512216       0.133418934938466       0.157356438839914     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   34.3655021195390        76.3925332196974        47.1393500158802     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -10.3089184642521       -2.03480876383766       -3.16469896434922     
**************************************************
     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
--------------------------------------------------
  1.133567832796800E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.78165857262448       0.102049651033699       3.652759502330144E-002
  2.069155042626770E-013   7.74201061486272       7.070049818274512E-004
  2.497318780048547E-013 -9.302553620496568E-014   7.77728823898758     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.78770896502273        2.03297664023786        5.72808778364485     
   1.80086983012551        1.94219734515750        1.89560453924653     
   5.90691957873430        5.89029161588528        5.88076246587684     
   2.11611408014017        5.85443928313260        2.03829429745742     
   1.99087564460884        5.84899233126470        5.94695649315933     
   5.91914894872533        5.86348535058249        2.01030845381584     
   1.89969310086684        1.97042665073919        5.75583844123937     
   5.73783901726624        2.00497962333073        1.83457542833586     
   3.90659280203802       6.054497366126118E-002   3.92377113923796     
   7.77481808106207        7.82643994412976        7.80286543165664     
  1.734555133772333E-002  6.331183082110520E-003   3.87098971947859     
   3.88291210772288        7.78489570986329       2.459683568505067E-002
   3.89135067730558        3.95871675121088        3.88283596222542     
  1.414668576808013E-002   3.88719682485756        7.77600440337203     
  3.141660754914736E-002   3.91040443940732        3.87226259330622     
   3.88630998251372        3.94461933029780        7.77946919325109     
   3.58999264809596       0.240677897138353        5.89507461465223     
   7.42729855001214       0.250186110028641        1.97401333605173     
  0.312470663860141        7.56814308028220        5.81027650910667     
   4.20709479841121        7.58179194401238        1.94776087680186     
   5.82244856002605        7.52503308156377        4.21568553748843     
   1.90111256613190        7.48038106091566       0.279116959683747     
   1.99236080912924       0.280116164223195        3.62541148444665     
   5.87422224250394       0.370988622330965        7.47922215203279     
  0.291832368958597        4.01750021272330        5.80641667262838     
   4.18833980694497        4.21631257291063        1.91601952120235     
   3.59934893226104        3.67103914689389        5.86625395421703     
   7.47594113838047        3.79798457271270        2.00005954550618     
   2.00288919142648        3.67582253818295        3.57700096531129     
   5.87173036888364        3.69027057381155        7.52695765068924     
   5.83209488837959        4.22580288721445        4.18212506610117     
   1.94964857187932        4.22799722906536       0.302252358625583     
   7.56110355549559        2.04266551684102        4.02219482124461     
   3.58642428612319        2.00528763539107       0.230508305076632     
  0.293721945112116        5.84827753212050        3.62482102371735     
   4.17867632760648        5.87447391068776        7.57998210092819     
   3.64749909652538        5.86777610069981        4.15828604081851     
   7.46797809524655        5.91378687309087       0.136954398013137     
  0.295133919595842        1.94593626672880        7.62596360411972     
   4.11442342192942        2.00764691859931        3.67000008687920     
==================================================
     Total energy (eV)
--------------------------------------------------
  -279.979944419643     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.188493211217637       7.185518409975340E-002 -0.117748600975451     
 -4.453718164963225E-002  0.110915762113147      -0.249461484483865     
  0.202076097149434      -0.120882262490903       0.640184135185211     
  8.801702868846482E-002  8.532861594533427E-002  0.310690262802440     
  0.195805189942100      -0.184830066620912       0.141439630724675     
  0.317503273261917       0.193686428030901       0.352364418403346     
 -0.314197911900401      -9.307300029713357E-002 -0.193676712240353     
  3.931019701676709E-002  0.174283868330133      -0.127556712933566     
  1.874212180171103E-002  1.823282854769515E-002 -0.170878655842345     
 -8.339444876541517E-002  0.639699214093428      -4.411523034148963E-002
 -0.211431446644825       1.499436600434562E-002 -3.916140777799375E-002
  0.223237203965964       0.626457195167093      -8.551920310122738E-002
  0.488682391460513      -0.505289702785871       0.244277391996463     
 -4.481068050351603E-002 -0.214378837997664       3.902347665686454E-002
 -0.209259154266349      -0.345362879692455      -0.186248732616874     
  0.265885302153635      -0.274533516088708       0.112909226173243     
  0.234100862553591       6.052061778369622E-003 -0.735169517099066     
  0.394545128540004       2.143752081077424E-002 -0.280464584503686     
 -0.246082007720151       0.175721921399763       0.146942887921889     
 -0.317148368592935       0.128190139552245       0.487356808053425     
  0.617225159314760       0.695649133579088      -0.486364387173647     
  0.762630583649026       0.142558788128763      -2.562546384017098E-002
 -0.680774488091180      -0.130185213269196       6.626652844715770E-002
 -0.879482003775509      -0.166203821103714       0.289645188895545     
  3.838713232353477E-002  0.231689769486173       0.329078244595982     
 -0.273643701206222      -0.354442314583339       0.681983004023636     
  0.319955734613393       0.346985055977872      -0.659023359266173     
  0.242464123948505       3.422838461918733E-002 -0.674883827709921     
 -0.813615976328342       0.159471297729504       0.214549225199374     
 -0.531926808839989      -1.876871497488962E-003  5.685810693233490E-002
  0.307261710874602      -0.299820644336784      -0.264093988038803     
 -0.100575524630401      -0.335961851127197      -0.387633647304740     
  4.397448777188098E-002  0.221428286389163       0.251504122212012     
  0.252636329117481      -0.101474603686865       9.264148836064912E-002
 -0.222918956203384      -0.504873273975832       0.341294660493363     
 -0.213620225166532      -0.235407473163945      -9.026079423605042E-002
 -1.384692295762538E-002  0.118079908888092      -0.138176987751658     
  0.114484806154609      -0.126783829779906      -8.819183931713657E-002
 -1.333539458555359E-002 -0.169118993377601       5.185108329447791E-002
  0.232549591934776      -4.759936731568735E-002  0.191225415398116     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   28.6953371039778        67.8904150897701        42.6555539284026     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -13.1501933367814      -0.919355732281725       -3.33421867885972     
**************************************************
     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
--------------------------------------------------
  1.146449378456793E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.89653799219808       9.154119645453700E-002 -3.092111580882230E-002
  2.078842135748633E-013   7.89024434835996      -3.731627107280516E-002
  2.558540305013857E-013 -1.054689234565983E-013   7.89250324927245     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.87046986673980        2.05732343146704        5.73941081858477     
   1.88944321626330        2.00369498313090        1.86068162497478     
   5.97972361246713        5.99111370102086        5.95225264345622     
   2.05055891787365        5.95400678330641        1.98570830723528     
   2.08059412924819        5.98635481838204        5.96400360222928     
   6.01141488026143        5.99804214506754        1.99457865897706     
   1.87337845982249        1.97451192659587        5.75949153795694     
   5.90732409550143        2.06960970528932        1.80946856859046     
   3.95867206014594       8.410549708688250E-002   3.88550506555646     
   7.88309715475750       0.101868124830251        7.82837564208257     
  8.991615461453577E-004  3.903747802495421E-002   3.91446346060461     
   3.94816515011425       6.891770499997779E-002   7.84543366353712     
   3.99046086234593        3.97149798856479        3.91653860340355     
  6.052984656139948E-003   3.93849456354871        7.84948573595861     
  3.134189280118365E-002   3.96128163373780        3.92772825128720     
   3.94218981001634        3.94147267954631        7.84323592379133     
   3.80977720813469       0.369400463091006        5.90142771439253     
   7.78168537465333       0.305610767439420        1.93111796342259     
  0.129725838861933        7.76472476430272        5.85136532556873     
   4.09037981771383        7.69429166010827        1.88087030232460     
   5.90328834966475        7.79960361752807        3.98557669759866     
   1.93492118432034        7.74591607776534       3.876398837328007E-002
   2.01552311838930       0.246176534803997        3.79509771704681     
   5.96226912519219       0.302716798602393        7.71860439246275     
  0.217592801915314        4.16675086254141        5.88624491691730     
   4.12334908551603        4.16130590460295        1.89041623459382     
   3.82295029840113        3.74868820514113        5.90493811720813     
   7.73109944403498        3.87096194855880        1.95016686766356     
   2.04541473851760        3.73857944775183        3.75175397235971     
   5.95569828092593        3.73920651369376        7.62764526509165     
   5.92723300998894        4.25864842393500        4.09778740921506     
   1.98989044723761        4.12429014460791       0.106177363674358     
   7.77851041337842        2.07920514353959        4.12094204843356     
   3.81456606924749        1.99262293243468       0.226626036837500     
  0.132279422842045        5.98509036251103        3.76820508175770     
   4.07562712537706        5.96218927677203        7.59151818275476     
   3.78682540218531        5.96776191221692        4.01397052760132     
   7.62874636300576        6.01503950209170       8.709514280611134E-002
  0.258393646729327        1.99825547385424        7.67479104978574     
   4.23635686659983        2.04021703262560        3.72529623568546     
==================================================
     Total energy (eV)
--------------------------------------------------
  -279.927897782181     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  1.690772536538088E-003 -0.183046903107538       0.377283653110749     
  5.031044634419166E-002 -1.595300856103564E-002  7.578214185368748E-002
  0.148392232259924       9.212118597524205E-002 -0.321890873485491     
  8.723175012463849E-002 -3.746707632466476E-002 -4.543323716458433E-002
 -0.252500017349700      -0.121208970203290      -0.232183082930797     
 -0.299353044147177      -5.999583206391216E-002  0.162028255662609     
  0.266947628840963       0.222873665810492       0.250843596557999     
 -5.304296137819034E-002 -6.251920622797040E-002  3.736288918658311E-002
  0.231612151206750      -0.396434278271840       0.346352956300393     
  0.270506622276218       0.210552883686544       4.477228995242191E-002
 -1.507846714482747E-002 -0.297937309657929       0.359764979324494     
  0.106116418481405      -0.301767126378343       0.171939348780141     
 -0.297359656863959       0.569243552870428      -0.406304222102286     
  0.144977998016497       0.226583254991551       8.197006693936987E-003
 -9.172899113775608E-002  0.363768921240159       0.240324302954601     
  0.492651501054627       0.481229789902136      -8.562680816911665E-002
  7.678126012415627E-002 -0.354193615158482      -0.438483022139378     
 -8.414583409034618E-002  0.116259823095672      -0.353567050810964     
  0.126083300955469      -0.260509900299373       0.144615783770897     
 -2.902623813791160E-002  2.737099799270586E-002  5.327342218153367E-002
  0.544501270254358      -0.109042731014953       0.186752370776410     
  0.781393918879759      -0.318796752799918       0.260968266820529     
 -0.608679860004713       8.010165019121403E-002 -0.257674114849644     
 -0.955769480062112       7.067058136334838E-002 -0.165318721892862     
  5.938500603458422E-002  9.863840975312310E-002  0.147880641806595     
  0.260691917633373       0.252464034496648       0.648052278823012     
 -0.239433518541928      -6.055448020464612E-002 -0.622815286493179     
 -4.479093150598220E-002 -9.519574807158400E-002 -0.630765519166565     
 -0.602467288497975       7.633087972941739E-002 -0.163630481551783     
 -0.354036841126263       0.214315229114848       0.107516712153533     
  0.485765415551190      -0.134840656754727      -2.451851508697360E-002
 -0.220143040480565       0.337611205762843       0.303111399190070     
 -0.218143451800440       0.338811567705366      -0.169693305667675     
 -0.190482865527200       0.318574057703024       0.162132809040413     
  0.431161235436745      -0.708848429870971      -0.427806359771184     
  0.184394749737601      -0.139073205059334      -7.635870298365817E-002
 -0.318664337829711       7.703978045564062E-002  0.380413459727550     
  0.179694424201667      -4.839810429025009E-002  4.643108524292143E-002
 -7.258589677057560E-002 -0.312006171891813       0.168424075534953     
  1.618036119991699E-002 -0.158976615370865      -0.262196748946008     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -37.2736587452911       -43.4504400957510       -36.9923015166413     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -10.8745289282352        7.29172127419312        3.97349889925327     
**************************************************
     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
--------------------------------------------------
  1.146449378456793E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.89944152129378       8.854440666155883E-002 -3.490970221436614E-002
  2.115550306744230E-013   7.89901320419476      -3.895848156081497E-002
  2.502772617058023E-013 -1.076787653497013E-013   7.89909391302267     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.87048007768589        2.05428472611733        5.74967178553267     
   1.89344795944576        2.01019146297852        1.85852019466470     
   5.98559487103760        5.99831606269934        5.95479987189080     
   2.04545294756834        5.95706494115278        1.98010845865408     
   2.08086484874292        5.99007420245846        5.96466363789295     
   6.01258930652425        6.00381000700958        1.99692691855010     
   1.87201442783820        1.97760349806558        5.75863730845059     
   5.91881744941174        2.07386908309393        1.80871161706218     
   3.95949872355760       8.268967583498993E-002   3.88318498231843     
   7.89038748045067       9.898510840326168E-002   7.82719101310676     
  1.041148056905429E-003  3.971008781682905E-002   3.91849837638059     
   3.94922861380519       6.831794841264843E-002   7.84483547309371     
   3.98968313493191        3.97221396669657        3.91351937029292     
  8.172884225829897E-003   3.94747800735283        7.85152561815929     
  3.031462808290085E-002   3.96296173070199        3.92812910000798     
   3.94225547778892        3.94593074524683        7.84798342992032     
   3.81525509815726       0.361439312229098        5.90140006473684     
   7.79457040002081       0.303024982666677        1.93492091912788     
  0.111751713264293        7.77214832447557        5.86316569570632     
   4.07633590966111        7.69386882488931        1.89186146712938     
   5.90846466989885        7.79410589594401        3.96615395712045     
   1.94687255699278        7.75947034658393       2.253818160973542E-002
   2.01519816529938       0.245561936631238        3.81874578210916     
   5.96962025546232       0.284737916474531        7.71644442359842     
  0.208720191861069        4.17638537691814        5.89447877803543     
   4.11312450892357        4.16961402502865        1.89081758823214     
   3.83419608207781        3.74614709124866        5.90403795880851     
   7.73321448541245        3.85927812164956        1.94239106509462     
   2.03637915155423        3.74168143329534        3.75749650885419     
   5.95282988316135        3.74535021279048        7.63283554331851     
   5.94210624821974        4.26255642560801        4.08529015882123     
   2.00043777290343        4.12126103476780       0.119221872230592     
   7.79930362619082        2.08395985309230        4.12582838109410     
   3.82969868185634        1.97777599873182       0.214526257569977     
  0.121424781927142        5.98914452088286        3.76042233771912     
   4.07239782579233        5.97015974195224        7.60352292615928     
   3.80276375207528        5.97199840025765        4.01226800769891     
   7.63695811029257        6.01709151756173       8.258860602604308E-002
  0.248108443972382        2.00827775162177        7.67077910150529     
   4.22639604760025        2.04337647663312        3.71597962034296     
==================================================
     Total energy (eV)
--------------------------------------------------
  -279.874165237114     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  1.933726218918372E-002 -0.163180538790641       0.332769496069310     
  6.939501537262806E-002 -4.413871265209566E-002  8.132022457487864E-002
  0.102139183517987       6.533433771060893E-002 -0.342588287263274     
  0.115550732261348      -9.622547959091513E-003 -2.888165559104847E-002
 -0.219890496083376      -9.746881891245172E-002 -0.251097562838922     
 -0.322296116943066      -6.440180586703992E-002  0.129266481243501     
  0.319060786185767       0.201862659165060       0.290142852884305     
 -9.514631850649999E-002 -8.996706069174919E-002  1.211384647208820E-002
  0.265122028434717      -0.426337613964741       0.416252801295411     
  0.272312758479986       0.238180179277912       0.189466876119996     
 -9.664275299404695E-003 -0.311358602173311       0.397404168946548     
  0.198978806162832      -0.487087995065310       0.313410337268562     
 -0.203032121960630       0.658816333199940      -0.370480135755426     
  7.977554643254006E-002  0.154392421949485       8.945463489792639E-002
 -9.154738216671138E-002  0.435207304278047       0.240289648226217     
  0.613015194753550       0.413460160283436      -0.122556255737513     
  9.701075642877385E-002 -0.322845997434538      -0.466754820473304     
 -5.904786501454996E-002  0.145235021521063      -0.457106335733309     
  0.163112315664068      -0.287441760934815      -5.429925001465978E-002
 -2.498574549801121E-002  6.546787928342651E-002 -0.193558431534826     
  0.518396173813738      -1.096229109394040E-003  0.218191454327460     
  0.621861544930410      -0.304286285538011       0.273967654044134     
 -0.640533313789002       6.011731287708540E-002 -0.285966624533167     
  -1.02120472533083       0.106755663960606      -9.941688413061311E-002
  0.114921993666167       0.122411240808558       4.114942199067726E-002
  0.280150766359584       0.198195131197738       0.624394908044311     
 -0.273193234181415      -3.745142329166068E-002 -0.597777103020955     
 -3.231959952866787E-003 -4.993656931817242E-002 -0.566558132445056     
 -0.461899991223011       0.113371849154509      -0.156623479298774     
 -0.247226648429133       0.216812616385304       0.114193486934102     
  0.257174721072699      -0.192039579121421      -2.726673590031783E-003
 -0.430599164437744       0.318270392618484       0.224312371617140     
 -0.327989113151315       0.225231858783041      -0.157224366896164     
 -0.217376415608424       0.649301346273157       0.232477052038405     
  0.483934472502933      -0.676301737441447      -0.390932817420585     
  0.184319959957114      -0.220276196874837      -0.130140689264572     
 -0.384905863334484       8.250720342546117E-002  0.418871597772638     
  0.216884659269799       1.426832233980248E-002  7.769574551239264E-002
 -3.669130988600901E-002 -0.432420015146740       0.186134381938520     
  7.370778329113006E-002 -0.269057158792142      -0.233708282123701     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -39.6005593680902       -48.1247797313536       -41.2138814126865     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -10.6790358435329        7.96625063137156        4.09622129595564     
**************************************************
     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
--------------------------------------------------
  1.146449378456793E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.90133347073100       8.438098693995884E-002 -3.776679786007814E-002
  2.143510389258542E-013   7.90617435175483      -3.881755603949157E-002
  2.506697670626313E-013 -1.104511065027300E-013   7.90383031343030     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.86987841922038        2.04989313003014        5.76112718060302     
   1.89759074278126        2.01636965179844        1.85666136087722     
   5.99117279020197        6.00411925931997        5.95679016745860     
   2.04097282989848        5.95883978047380        1.97546233212941     
   2.08003429520406        5.99142373571063        5.96495711751962     
   6.01164766353804        6.00753658859339        2.00222390041890     
   1.87164446765646        1.98040434628261        5.75804862671176     
   5.92855771516188        2.07644404983495        1.80929676783354     
   3.96062682695223       7.992711920795890E-002   3.88183356539385     
   7.89687802937440       9.501354123055676E-002   7.82556874876956     
  1.384600111858277E-003  3.945407051682118E-002   3.92252106061027     
   3.95091340783965       6.652542180902994E-002   7.84397061336279     
   3.98768978447153        3.97309235898826        3.90956903739002     
  1.094815981748505E-002   3.95603649754431        7.85340275503056     
  2.903763867468545E-002   3.96539369013529        3.92896478669668     
   3.94357363911425        3.94953788891107        7.85185061982597     
   3.82366779909338       0.349954533459551        5.89503352693918     
   7.80636216076001       0.301510092482248        1.93320915937304     
  9.653666750872761E-002   7.77456906486622        5.87224545345562     
   4.06297453006386        7.69358496337679        1.89992282272816     
   5.92132194813100        7.78612448526297        3.95226041972817     
   1.96882167469521        7.76786721529969       1.189063782221597E-002
   2.00576285575773       0.245855762115488        3.83617520660894     
   5.96105231193183       0.266458895384047        7.71189767106392     
  0.202074885527407        4.18631003664917        5.90347079589444     
   4.10863219098144        4.17731756037666        1.90100829886970     
   3.84083034346204        3.74200020081212        5.89505057264994     
   7.73384384730079        3.84551509020209        1.93007850775137     
   2.01972258419366        3.74570925508226        3.76029700866532     
   5.94676896819550        3.75275519899359        7.63758736043867     
   5.95810679673777        4.26176437428199        4.07214197600020     
   2.00532724362313        4.12171483995477       0.135546281354657     
   7.81221333302718        2.09068587478966        4.12868962903687     
   3.84029028139079        1.97044718793617       0.208635200485160     
  0.117832266176558        5.98234680887844        3.74746092420722     
   4.07135443277858        5.97445090507298        7.61398022884804     
   3.81190230725891        5.97438336231842        4.01790145974080     
   7.64866548632729        6.01719917812973       8.229269991700459E-002
  0.236637474474785        2.01213954832590        7.66775806868629     
   4.21685304483351        2.04239325275211        3.70415240793346     
==================================================
     Total energy (eV)
--------------------------------------------------
  -279.897594715312     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  2.271590394533427E-002 -0.144172879571536       0.285473152392793     
  7.739978673299434E-002 -7.799150493755683E-002  9.127770852566461E-002
  4.786561169256380E-002  3.928679350962458E-002 -0.340663035412734     
  0.140053780477290       2.531547572997898E-002 -1.518750549583855E-002
 -0.175776774994859      -7.286594448639971E-002 -0.250257984306826     
 -0.324368631124942      -7.079865197427301E-002  7.004898570744363E-002
  0.363000036400701       0.174016321464264       0.315396255325003     
 -0.133869018089393      -0.116070881848155      -1.396181062801405E-002
  0.244833846076389      -0.446385631103997       0.437690727240661     
  0.223983185469487       0.239773621009437       0.310668967105716     
  2.112477661477088E-002 -0.338632001589822       0.330652558669497     
  0.265478347742399      -0.583349658523443       0.375900825610870     
 -0.136923773365057       0.678648615047348      -0.318097127228829     
 -1.423600242299383E-002  5.264530624419963E-002  0.170771572769064     
 -9.689153899710924E-002  0.467640134936414       0.167333136076254     
  0.642704945160389       0.384205958554632      -0.137375503250887     
  9.168098879582294E-002 -0.267940271415644      -0.379750422422844     
 -4.578049907498860E-002  0.150945932715746      -0.448607241877808     
  0.193319087331589      -0.302438864108856      -0.200417833251319     
 -7.818689946035106E-003  8.448980121125083E-002 -0.358292297123816     
  0.288122184847884       7.780923397623819E-002  0.226648291905190     
  0.219318723973059      -0.276089163880105       0.256859635952961     
 -0.440017674258116       3.415634411001065E-002 -0.292261520503064     
 -0.739187002368326       0.125617416300733      -4.004387547248370E-002
  0.155709068949835       0.134542740824268      -0.102407181088735     
  0.270863903269325       0.160140804404084       0.413938086539904     
 -0.299000480724825      -1.868859566063022E-002 -0.396632852398352     
  3.193342237521511E-002 -3.333657421959210E-003 -0.399124220700423     
 -0.205280146841570       0.138025577306517      -0.147918291631957     
 -0.120228809234438       0.210693852741784       0.105402965640448     
 -1.309708880841923E-002 -0.219637507423488       3.724949209862780E-002
 -0.509890796680804       0.276201797633639       0.137029129888308     
 -0.412904387941148       3.588404979871105E-002 -0.128926907548657     
 -0.229801428891923       0.803935806071620       0.247032752234734     
  0.506288594819699      -0.485539582676580      -0.335211825321860     
  0.183466974917247      -0.269663025651254      -0.177706775963831     
 -0.407983320299083       9.525018809426310E-002  0.425212614687324     
  0.220533189086098       6.773684140417287E-002  9.942596292863908E-002
 -5.073728875180159E-003 -0.446969198422779       0.172001887501668     
  0.107247494392997      -0.316713769867288      -0.195609728443243     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -42.7752174992815       -52.6549536311430       -45.7790450499294     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -9.40021120092825        7.80078043138186        3.37586278856317     
**************************************************
     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
--------------------------------------------------
  1.146449378456793E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.90152615622304       7.998682272730238E-002 -4.028665750937040E-002
  2.219222737211650E-013   7.91183583418734      -3.754841504461150E-002
  2.503244899849992E-013 -1.147102490095231E-013   7.90703956586162     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.86784367801113        2.04399102458104        5.77240704653635     
   1.90119461116536        2.02199869145028        1.85463852676403     
   5.99529041352594        6.00890225152316        5.95793843058806     
   2.03628060662163        5.95950008150275        1.97135528777417     
   2.07806457881049        5.99107345538216        5.96425671036850     
   6.00841071000025        6.00948662340434        2.00886473485002     
   1.87258509963597        1.98330600238242        5.75796537458483     
   5.93673735443448        2.07854333982354        1.80968026235681     
   3.96190341192105       7.670831202189766E-002   3.88105521435252     
  2.251452454217965E-004  1.031990520980160E-002   7.86362547531404     
  7.035063891608030E-004  3.838991267513229E-002   3.92610177865320     
   3.95279696693642       6.340231758804185E-002   7.84306526175851     
   3.98461280834225        3.97399037504533        3.90495680946262     
  1.396335385903969E-002   3.96387615416785        7.85475715640417     
  2.771003099059506E-002   3.96868671325432        3.93099769278879     
   3.94589276495940        3.95344649240916        7.85496177817191     
   3.83382166187355       0.334904549399788        5.88380764967837     
   7.81556468919459       0.302146057179345        1.92407515278683     
  8.380159932427694E-002   7.77030685616231        5.87817246732592     
   4.04892935296061        7.69323237793360        1.90182908484112     
   5.93690486434959        7.77703557253439        3.94325773462581     
   1.99216321387441        7.77108640525344       6.107888785308287E-003
   1.99120031590727       0.245568790534758        3.84795649493048     
   5.93993119827222       0.250906266513512        7.70485771905567     
  0.198338783991130        4.19586528298489        5.91047459311973     
   4.10710369294855        4.18475505262111        1.91794815484948     
   3.84182781153487        3.73659202536302        5.88165733727239     
   7.73378030142444        3.83188835455609        1.91382894371194     
   2.00034154758516        3.75150204283983        3.76059436503015     
   5.93960268806564        3.76274943661884        7.64343698079431     
   5.97175580412012        4.25497101918342        4.05879172210542     
   2.00295289677977        4.12464381923049       0.154900290507629     
   7.81516946832486        2.09665424729843        4.12674918961211     
   3.84768895786646        1.97391730655154       0.207783884303092     
  0.122606220114132        5.96821626933542        3.73060192787940     
   4.07178440139375        5.97490533794462        7.62409601413730     
   3.81360969379342        5.97640563620628        4.03011301075313     
   7.66238237118272        6.01790291876841       8.431536952660607E-002
  0.225587520627443        2.00885244311180        7.66576261940370     
   4.20769788120485        2.03672592777473        3.68924579950663     
==================================================
     Total energy (eV)
--------------------------------------------------
  -279.947436894076     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  2.538882842031474E-002 -0.117777015608167       0.235767766617063     
  7.475482810830399E-002 -0.110852706535217       0.110820647634607     
 -4.350726688567656E-003  1.448104324132582E-002 -0.328748354286843     
  0.154710260481329       6.261882222617240E-002  1.951311277417314E-003
 -0.133656526316300      -4.686758742696988E-002 -0.240887324435828     
 -0.302538554889747      -7.929437319523454E-002 -3.342901839924772E-004
  0.377456935508699       0.138175835893619       0.312478864837676     
 -0.161662009983416      -0.138645450230452      -2.581818498654272E-002
  0.163818794383080      -0.468737581150203       0.387206344119628     
  0.119892414843379       0.220989926147155       0.383817016410965     
  0.103222401717154      -0.368964815126186       0.179912742267201     
  0.280329310931504      -0.546077570462041       0.388983097396874     
 -0.102830081638556       0.635168047252221      -0.241975031788665     
 -0.117533056698135      -6.400285654279339E-002  0.252731758148301     
 -9.616614573767002E-002  0.439578208896677       9.396768709660178E-003
  0.564867094206618       0.381108236192980      -0.119540408737473     
  5.881541814626403E-002 -0.187480255873727      -0.199766734032373     
 -4.889812610506752E-002  0.133504458994277      -0.325466776591439     
  0.213380356577904      -0.300382247503990      -0.285130963378070     
  2.792140857733046E-002  8.577268190822274E-002 -0.415100718858045     
 -5.694063447467915E-002  0.117811852435063       0.212741931915411     
 -0.240350763948067      -0.239181550260225       0.213638056037268     
 -0.108159953460990       1.834739822132413E-002 -0.282055947387337     
 -0.238236428158291       0.130044970719825       6.561654590867164E-003
  0.176856279160714       0.132559126604775      -0.237661171938961     
  0.248854839292857       0.141776733912904       7.902104781275854E-002
 -0.308442183767001      -3.436510031781819E-003 -0.106051620913292     
  5.324320142591597E-002  4.170584735837540E-002 -0.153843622133386     
  0.137153692967575       0.127499168866758      -0.137139288766585     
 -6.988167237660256E-004  0.192329816744974       6.848880035152884E-002
 -0.321802983293630      -0.194206568631269       9.444955739845104E-002
 -0.438667268547199       0.218480310619265       3.225544714761986E-002
 -0.462339756290933      -0.198729257845447      -7.377261354002305E-002
 -0.238180413654195       0.705413346224562       0.207668841789881     
  0.482025407953134      -0.166769289936269      -0.268029863746289     
  0.179015521966780      -0.254924361814141      -0.226999531999902     
 -0.381719917060903       7.733899587642377E-002  0.397763243588431     
  0.187896957670369       7.445856715051195E-002  0.109599576161949     
  1.957098240496451E-002 -0.338617983931635       0.126663197292547     
  0.118260151708133      -0.266037407445300      -0.143998052905738     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -44.3805385295858       -56.1069492638387       -49.4040180433571     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.44359803713281        6.85866295079652        2.16331930378994     
**************************************************
     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
--------------------------------------------------
  1.146449378456793E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.80997282140737       5.089522174822608E-002 -6.265699721451544E-002
  2.390411065681988E-013   7.81294620478040      -7.576197914431287E-003
  2.750687170327475E-013 -2.890607704946260E-013   7.79871195830247     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.76342576163767        1.95962392142722        5.84687664228263     
   1.93156229922050        2.03085651286176        1.82609469882275     
   5.97090829727785        5.94396362905439        5.82638577848219     
   2.02898132571883        5.89918824069431        1.87741981991715     
   2.02426202335996        5.85891460414169        5.86390055675958     
   5.89162636922453        5.91784101592859        1.99925027389835     
   1.93497644821852        1.99127733652052        5.70957147981352     
   5.87332137769616        2.02685099434644        1.80340747087022     
   3.90353213125262        7.81447913415706        3.82193506530280     
  4.016205110362314E-002  3.490270288886363E-003   7.77284884331949     
  2.336914132890649E-002   7.80350567220222        3.82823266035311     
   3.92647974094598        7.81690417606749        7.74485373483768     
   3.91524532132002        3.94932844383661        3.82726848599330     
  1.638431993874808E-002   3.95509935353747        7.76879265051214     
   7.80914808522912        3.97095421037227        3.77480775527909     
   3.94300541072410        3.99410774607363        7.70964000956136     
   3.74032419858738       0.323475266051606        5.74190747479683     
   7.68363731601317       0.382440484455868        1.83125460382160     
  0.176589132440083        7.49169629394737        5.81177699233866     
   4.08203069616232        7.50407402705946        1.88247662836349     
   5.90631628847594        7.50880509223373        3.97737192428343     
   1.98952870331969        7.59940359057602       4.270033866576720E-002
   1.93831009273147       0.317959880612264        3.66153249725793     
   5.85900371519296       0.256548251825251        7.62431247752545     
  0.229953590031418        4.18958607473833        5.81224521219710     
   4.11653168135553        4.26639198193222        1.90289253147056     
   3.66854551035718        3.68926840364699        5.74583753862546     
   7.64163179531467        3.72499767372565        1.80757337572217     
   1.94317034303913        3.69389442334637        3.59741204316590     
   5.86870588337250        3.82135435134386        7.46526508812937     
   5.86574241408804        4.29607697221789        4.06766729069867     
   1.97588561524014        4.12739126798906       9.352487695928693E-002
   7.51565413316622        2.02412381744962        4.06627069792245     
   3.79681287511608        1.99247551296991       0.162891448309515     
  0.220891721917550        5.84279602095997        3.58294429238050     
   4.09838314521094        5.89744537757867        7.36744588903455     
   3.67301076676981        5.88638775795031        3.99984238531212     
   7.64011666228208        5.94383897834134       0.272111497526651     
  0.194155977277163        1.94855335211048        7.44941880390708     
   4.15541073433173        1.98394882133170        3.55705463883773     
==================================================
     Total energy (eV)
--------------------------------------------------
  -280.089257549578     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  5.927006982455405E-002  0.177015554433225      -0.640291538411429     
  1.549463201654867E-003 -0.244408482629770      -0.240641014487976     
  0.251388776636814      -9.691826115485336E-002  0.184692421282879     
  1.104039757131683E-002 -0.131461745667510       0.349314446619128     
  7.559182676273880E-002  8.407833078277599E-002 -0.195223425956814     
  0.420889826402042      -6.401459668896106E-002 -7.856730161486550E-002
 -0.430759019773569      -8.257654711312255E-002 -6.123271551629256E-002
 -0.385291894926177      -8.722089791081702E-002 -5.196214916190886E-002
  0.452104088711071       0.690831283855103      -0.245160403833577     
 -0.418702756735889       0.164263210793509      -0.310662061633245     
 -0.346119083457879       0.373020438354978       0.645525719649386     
 -1.417752018227822E-002  0.673607197315851      -0.594710453805627     
  0.179344113818277      -0.204953300275529      -3.976429919242327E-002
 -1.111987111840826E-002 -0.443983976844922      -0.865216179401827     
 -0.171263373382140      -0.158058823471218       0.711650300791370     
 -0.360579164669837      -0.979393492657488       0.168309316293888     
  0.232996466689782      -0.266731609197306       0.693012000452302     
  0.165542338437352      -0.101466307486128       0.349428776992277     
 -6.648272819703610E-002  0.218966283832577      -0.198762443626899     
 -0.278493412957856       0.384338241800537      -0.245980562837789     
 -0.679577743313931       0.577324292676192      -0.185640873900617     
 -0.213137339727276       5.563189354307226E-002  0.247570791937299     
  0.466939581572585      -0.164908660446858      -2.814434450725335E-002
  0.547462644661755      -0.150822823706412      -0.141003243542375     
 -6.790279229391952E-002  2.565920317762530E-003 -0.280201120192059     
 -5.425446125488699E-002 -0.340033185978647      -0.786217266902054     
  0.281993797530641       0.116785861776038       0.400013239697962     
 -0.146482351848940      -0.197701577747033       0.757119963685234     
  0.272496507134351      -1.591821416037665E-003  0.133512667847947     
  0.321478641859897      -5.131748733045118E-002  0.181404047234541     
 -0.152736719781895      -0.616051864194021      -0.433260291012750     
  3.832837480790806E-002  9.675025633443228E-002  0.307815458239485     
  0.204770428062348      -0.254576789915409      -0.121723552877708     
 -8.095930226777220E-002  8.603220820832043E-002  0.152809176274640     
  0.331601639716541       0.469462042752147      -0.186606199495311     
 -0.147018829705476       0.239168416491784       0.312210290161984     
 -0.397240657275692       3.932509454209884E-002  0.375191954990285     
  0.102640113525983      -0.173148339102544      -0.434353858691539     
 -3.279135118236466E-002  0.404137792875873       0.278275561795118     
  3.881149119944430E-002 -3.962016665052836E-002  0.118614287963954     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   22.8299709491868        10.1658069343704        16.0659973662820     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.38716183398187      -0.183963171351976       -5.42302099409624     
**************************************************
     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
--------------------------------------------------
  1.157318297609940E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.83323673830335       1.782277923130467E-002 -4.314051799444836E-002
  1.329113615427815E-013   7.89543206464237       3.845048933286119E-002
  2.974047278496497E-014 -1.333817554114143E-013   7.87458415350897     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.77417625304214        2.07662999337559        5.84522995587788     
   1.88215550896749        1.97127378786362        1.77166985815579     
   6.05178037962178        5.91826302939189        5.98323805194904     
   2.08069287278995        5.92274936119853        1.98087134468220     
   1.99248899880774        5.96395410748859        5.92574612626125     
   6.00834210729140        5.90244998053031        1.94152410720829     
   1.85849939831506        2.02729528503655        5.75760554724395     
   5.79993835244696        2.05679739526865        1.83779231616392     
   3.95425716359283       4.799989145962249E-002   3.84579230344761     
   7.83296514396193       8.530867744706298E-002   7.75204473761665     
   7.81379273748150       8.233969043967557E-002   3.84365812049061     
   3.94879412672451       4.818281584005155E-002   7.74475365211224     
   3.90206345015915        3.99974398886303        3.87644202255207     
  1.660219681374174E-002   3.91967160502028        7.85869277497912     
  1.250718286224558E-002   3.93737710433346        3.91936464811256     
   3.94910527500361        3.99876086473972        7.79040123735333     
   3.67629769879423       0.273106252282042        5.78162841553357     
   7.48861361955532       0.243464503940309        1.86376363450121     
  0.266600408445724        7.76696635149437        5.86031611120716     
   4.26271773059938        7.71609799663596        1.85618078362109     
   5.87746531205582        7.69719413749386        4.19281893724445     
   1.96775591727984        7.73354623864079       0.195741922703824     
   1.99143200277681       0.312520091583483        3.59969013624450     
   5.88385943265355       0.230583310623924        7.48230580707479     
  0.287079757495176        4.20418626424388        5.87065267712537     
   4.21862958275864        4.17464533660516        1.88931050963556     
   3.67463293623591        3.82395508654750        5.82517416836085     
   7.60801783909916        3.71123990379151        1.89861404926289     
   1.97827197189885        3.76448219676887        3.60939914137627     
   5.87128641450159        3.77660086585584        7.60952220295103     
   5.85486032130631        4.22552703743997        4.15863866504565     
   1.94545557077215        4.16239450395063       0.270132974281130     
   7.59866605790273        2.01230981272097        4.10390807431176     
   3.77876537061708        2.02171063945083       0.110288659428133     
  0.268337756144389        5.94206215177290        3.73285325289883     
   4.02743643590306        5.97513945679241        7.58395034744435     
   3.60953174328526        5.97500646269490        4.06077245203015     
   7.65288324602285        5.94438874192569       0.148045412180233     
  0.142815839138962        1.99434426559142        7.58940713328577     
   4.20883525313194        2.00499603913547        3.69016426625725     
==================================================
     Total energy (eV)
--------------------------------------------------
  -280.114249236736     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.150426508341328      -0.289786901704290      -0.585592793804505     
  7.960957254504193E-002  0.110707011787311       0.203106459078531     
 -0.198285818736477       0.273898521200257      -0.259048651927304     
 -5.793126889173079E-002  0.318360948474619       4.022331140806803E-002
  0.214917983516396       0.172570527601951       0.141600447620920     
 -5.880988055939900E-002  0.305370980541318       0.473400036432804     
  0.299624393319314      -0.131142230226660      -0.191033295350379     
 -0.180791430990013      -0.297784368085463      -0.157501830995384     
 -0.282909280836138      -0.222167913963539      -0.333298920681893     
 -2.803532365121585E-002  -1.12462248577198       0.451475530867131     
  0.392413099227397      -0.855924322474439      -0.484477619186746     
 -0.315655991817092      -0.176798201550425       0.355053356115952     
  0.513887830797132      -2.584483322238668E-002 -0.193337412388372     
  4.094242720511948E-002   1.18305143978047      -6.151988954032362E-002
 -9.939944712370072E-002  0.839908491284858      -0.416264771122933     
  -1.08545097126193       8.467026806909569E-002  0.462980872260746     
 -0.121850156787440       5.897706074137312E-002  0.229323616894408     
  0.484895514684300       3.689208130771900E-002  3.011250940770129E-002
  8.343674440443093E-002 -0.129666317023613       0.355362470832252     
 -0.305472960887809       0.111208527537375       0.673817162954273     
  0.132941241992406      -9.933012325439786E-002 -0.121845304534377     
  4.124863028436238E-002  0.242125333254674       7.143037642427072E-002
 -0.412667603990972      -2.425977915113332E-002 -4.210832672739230E-002
  1.966801479570100E-002 -9.824028059125155E-002 -0.103912977763178     
 -0.244442543681119      -0.333925527329150       0.268973939185259     
 -0.207591645925242       6.012660005820257E-002  0.231138774764042     
 -0.154323832779922      -0.218171730553367       0.204978371312044     
  3.793259586404035E-002  0.137865647205166       0.209958796861624     
 -0.319157571186803      -0.350967480591433       1.197451049015118E-002
  0.438718561638888       0.204437326325175      -0.203160130182394     
  0.409687650928250       2.664317620668321E-003 -0.142231845640894     
  0.504626450130595      -0.315206070712087      -0.396972422417122     
 -4.578238411536375E-003  0.147699525641557       2.638882077375414E-002
 -9.017011914498771E-002 -5.218611293186454E-002  5.138567470737126E-004
 -0.264226128814077       0.142308485399288      -0.134827306821716     
  0.355349033213529      -0.133980727573088      -0.175982303128387     
  0.294620999293832      -6.537599911555908E-002 -0.218242592950889     
  6.803633428374249E-002  0.200339800080245      -0.267950573096069     
  0.293270898861454       1.319589019683467E-002 -2.990716112953185E-002
 -0.121190140619680       0.301744660702088       8.133746981018129E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -19.6829118629638       -29.1119483915208       -34.9159675730557     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.05388323366951       -3.94465216637294        1.24597567880306     
**************************************************
     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
--------------------------------------------------
  1.157318297609940E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.83001233346535       1.563504307798871E-002 -4.627860043456674E-002
  1.302860125543516E-013   7.89118122799704       4.231858545127173E-002
  3.057800521495131E-014 -1.254310002294880E-013   7.86978644936605     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.76937499511771        2.07569118681162        5.84620948522315     
   1.88395363065179        1.96392837158688        1.77998697072866     
   6.04764407161260        5.91439769267885        5.98519563009165     
   2.07601202198178        5.91778157633166        1.97684709754393     
   1.99364664340799        5.95896507210185        5.92144537102311     
   6.00257179012736        5.89350763671824        1.93946892247217     
   1.85453812318308        2.03199160008677        5.74945502971375     
   5.80431784599306        2.05568306099107        1.83696545692053     
   3.95416486729410       4.908729984700781E-002   3.83795257350107     
  4.969762543039885E-004  6.853901718566746E-002   7.79098160699845     
   7.80714216191287       8.049973439113400E-002   3.83616948684583     
   3.94989314200119       4.175732583492645E-002   7.73571675406720     
   3.90580671735009        3.99757332023537        3.87511045783467     
  1.844275554517814E-002   3.91892586709658        7.85652653968630     
  1.146834245977672E-002   3.93105126937414        3.91649983400975     
   3.94933592451207        3.99607617783278        7.78773690805901     
   3.68426824102313       0.270007972707010        5.79166876813981     
   7.49539168452534       0.249258982533809        1.85250119584630     
  0.275307242558898        7.75681888853333        5.84770240557047     
   4.26873038460038        7.71072966638983        1.84973129810651     
   5.86493798207735        7.68826064222594        4.18941495334533     
   1.94929149106727        7.74207319777674       0.195154111905960     
   1.99115035022303       0.301350036235707        3.59549070695697     
   5.90437893343280       0.225385979425277        7.47340861378351     
  0.273998057484805        4.19031809602295        5.85659078030804     
   4.23494179818858        4.18060472589114        1.89238540968834     
   3.66325578337940        3.80915654980913        5.82172681599432     
   7.60071101349240        3.71124802269609        1.90362497202682     
   1.97950428225406        3.76618731256149        3.58498172090320     
   5.87850620321131        3.78837959819041        7.60750982673250     
   5.84647485893677        4.20461960717362        4.17255138429612     
   1.95602000195759        4.16279584074337       0.268952699262464     
   7.59335267324923        2.00153229903537        4.08705324860335     
   3.76911488682412        2.01935011622472       0.107353546203437     
  0.271253532371719        5.95715603972319        3.71990140766878     
   4.03167633771068        5.97969041323234        7.56572542443554     
   3.61055663736695        5.96159799929623        4.06865323796790     
   7.65534872994773        5.94190981811376       0.169716316395919     
  0.141590959405923        2.00972178304051        7.57423763393687     
   4.19646079049040        2.01343877665458        3.67421609365028     
==================================================
     Total energy (eV)
--------------------------------------------------
  -280.094769767635     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.136031430167978      -0.269222108361295      -0.589966839707504     
  7.489142237345209E-002  0.132079056263505       0.126990441232126     
 -0.158406780566146       0.273564668550340      -0.285775750591537     
 -5.549402804737820E-002  0.341620163755102       6.534037437498653E-002
  0.171191691306857       0.153123673049810       0.134289792647997     
  5.836359009433964E-003  0.363719038606427       0.500866191962424     
  0.324724551021321      -0.211339653506160      -0.163166315210141     
 -0.221764033175383      -0.316377077986047      -0.176668444433670     
 -0.387916178014047      -0.278813153771999      -0.199262832308918     
  7.379937477464552E-002  -1.00593732008136       0.345025483155865     
  0.437987782670954      -0.933954986172123      -0.589973206204854     
 -0.292685436696553       4.096080789528952E-002  0.425401752328808     
  0.346132267988209      -3.803436796428311E-002 -0.219243157448989     
  0.138134445302353        1.30757441371336      -1.938735587059835E-002
 -0.101392430042944       0.965175359134425      -0.466737528800216     
  -1.02215958145838       9.034696564766451E-002  0.434940574536625     
 -0.163552485690228       0.115606927661751      -0.127558808080513     
  0.424937956784337       6.752927965359229E-002  9.652417874414332E-002
  2.792271508766449E-002 -0.106440711995538       0.542796896054090     
 -0.343056615408883       0.103222021069669       0.778285620468074     
  0.311988432123963      -7.018778413922221E-002 -0.127594258044196     
  0.421833321445825       0.165502841013162       9.419307051726868E-002
 -0.400118737852926       9.994041494163091E-003 -2.972013538757287E-002
 -0.429220577120313      -7.929583320398077E-002 -0.111371517504729     
 -0.119200380696050      -0.203099436288578       0.449561119066224     
 -0.289567808291734       1.896396050514609E-002  0.166177827714761     
 -0.118088141018777      -0.171785418096738       0.230809772175385     
  6.260730176000326E-002  0.130246882058955       5.008913939667812E-002
 -0.290951499540702      -0.319433879480011       0.109665993960536     
  0.258206141198078       0.140104572235954      -0.233227026064874     
  0.490732965627655       6.390336014075726E-002 -0.165769484812072     
  0.388054064203578      -0.322012246965455      -0.398056098491696     
 -3.414293131696199E-002  0.250414383866898       7.706479757447902E-002
  6.524754832371539E-003 -3.619997049212982E-002  2.505212414599546E-002
 -0.320620009945141      -0.118901908606709      -7.102822365655700E-002
  0.315605074078862      -0.322150886971136      -0.121118886778433     
  0.322735267870167       8.537676281572625E-002 -0.257923855607167     
  0.108305878140486       0.183359950699116      -0.392237390271535     
  0.274487151175810      -0.309324028212688      -7.322431789343469E-003
 -0.101216052775251       0.109024225938834       0.107403391215277     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -17.0608143667424       -25.8199874366470       -32.1353403567150     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.65959839915800       -3.78623622093216        2.29073637009962     
**************************************************
     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
--------------------------------------------------
  1.157318297609940E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.82682818947709       1.307969199590554E-002 -4.968716633033881E-002
  1.295862472049823E-013   7.88616504714368       4.564272590719129E-002
  3.269189775477595E-014 -1.130707049670342E-013   7.86419764440718     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.76435310771849        2.07316226065038        5.84462172714013     
   1.88651478448639        1.95733858321467        1.78832116339949     
   6.04297799824799        5.91062882999785        5.98409609310681     
   2.07191735518120        5.91273775303857        1.97190881125772     
   1.99541036856070        5.95397610267580        5.91564016954101     
   5.99650526217704        5.88413787871913        1.93841870087329     
   1.85201816572787        2.03564991710343        5.74058056167733     
   5.80799226922823        2.05312305869999        1.83503164231429     
   3.95359656043523       4.900732422439499E-002   3.82951220712001     
  1.814747697428028E-003  6.645354425779117E-002   7.78710432006300     
   7.80162942354795       7.546802273891821E-002   3.82634638644524     
   3.95039105017888       3.469872856408310E-002   7.72648039438204     
   3.91021202580394        3.99467579390107        3.87251925977329     
  2.062528571314537E-002   3.92139263130177        7.85274800116152     
  1.062976811515993E-002   3.92724294435720        3.91226798266707     
   3.94760857631340        3.99279783785505        7.78500240869512     
   3.69004050319779       0.269221090491574        5.80079941741522     
   7.50867482937036       0.256084130640985        1.84183957940912     
  0.284121179546865        7.74382799140955        5.84098799585221     
   4.26911888478200        7.70536974884476        1.85210876875444     
   5.85733786792705        7.67681699793802        4.18431081987647     
   1.93601265278254        7.75130133011837       0.195228966844941     
   1.98529429196185       0.291176796579358        3.58949056589487     
   5.91916209267519       0.218002836812283        7.46244680545414     
  0.259489249958147        4.17269703337355        5.84759248764496     
   4.24857334670115        4.18742456378794        1.89657836686296     
   3.65092997772564        3.79148079495450        5.81936056164730     
   7.59587309269450        3.71275432365674        1.90892665922617     
   1.97681235992866        3.76387134270433        3.56188171196162     
   5.89046601927111        3.80299105632527        7.60008897264460     
   5.84539742458037        4.18251355729895        4.18322492634829     
   1.97195981614622        4.15851536363377       0.261942678451404     
   7.58775257565876        1.99405467925645        4.07093927941037     
   3.76040716031422        2.01478792336170       0.103991903537148     
  0.269178663121711        5.96976384985658        3.70641237922888     
   4.04060369776068        5.97826800738173        7.54221448079090     
   3.61620148938755        5.94915208902492        4.07269537721046     
   7.65995936462351        5.94064292497183       0.185852171555570     
  0.144752907644995        2.02165276069823        7.55649152301612     
   4.18278442819428        2.02299404081101        3.66033235425676     
==================================================
     Total energy (eV)
--------------------------------------------------
  -280.088114942122     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.112648580382967      -0.241672400080639      -0.583255547769793     
  6.684358670094842E-002  0.148290546200583       4.227463704752836E-002
 -0.116009293614684       0.260851660200329      -0.321150747927224     
 -4.726004859079929E-002  0.350673748536528       9.239901713577672E-002
  0.142049363573973       0.118652957270338       0.121803907708179     
  6.619467026005119E-002  0.430353856676792       0.506516623560117     
  0.329585073334911      -0.287987865636690      -0.140180340196192     
 -0.250005573773301      -0.323017196110835      -0.184028019348898     
 -0.482134155465419      -0.287643990093993      -4.927433565852792E-002
  0.173795032988081      -0.831884737559139       0.227581071607473     
  0.486676040581416      -0.890708118937977      -0.578872048812226     
 -0.284982529548400       0.233340352418158       0.531870639333609     
  0.184827356568839      -5.630705482377864E-002 -0.198635315002482     
  0.291140816356238        1.29324440973794       1.926468862793464E-002
 -9.820891334182276E-002  0.997974967292273      -0.437293332582422     
 -0.832438382378812       4.976046032305709E-002  0.357821529339249     
 -0.192093906405950       0.144292931396983      -0.455510133864849     
  0.320606076046774       9.434898836230021E-002  0.149498973016508     
 -3.382899922403121E-002 -8.111831215308628E-002  0.590653783691965     
 -0.346774054278196       7.719904511908932E-002  0.734686604193093     
  0.395525611035003      -2.741707947751288E-002 -0.136804389210718     
  0.728923372552892       5.962117088356851E-002  0.118282363772238     
 -0.302023758403234       1.840058010945814E-002  4.146780971399287E-003
 -0.761322721293739      -5.953605877348528E-002 -9.143200574588971E-002
  2.380022902902456E-002 -3.583635400403723E-002  0.522418031310044     
 -0.361026557009972      -3.431723332569732E-002  8.133797847121156E-002
 -5.248865556362889E-002 -0.101187141716157       0.204432492997401     
  6.135689600466698E-002  0.120783097802616      -0.139975154483555     
 -0.195701480069579      -0.249045333914527       0.214702809187779     
 -3.393544446345047E-002  6.842707046700144E-002 -0.226180341663494     
  0.459661966218155       0.133225699653855      -0.187981015251335     
  0.196865538242348      -0.275274716388157      -0.350640468289783     
 -5.389933745626588E-002  0.276878275700230       0.111177483680070     
  0.109799792299586      -1.392311575892104E-003  6.866423225225524E-002
 -0.334719864469145      -0.362516324172850      -2.000663314057116E-002
  0.247724979491676      -0.429350979583227      -3.220251588417509E-002
  0.312889009272818       0.204885145408541      -0.267802779188572     
  0.143351677128920       0.147922183428159      -0.464370817243023     
  0.222731889120418      -0.547766319607992       5.644684804648298E-002
 -7.182830355961776E-002 -0.108653328046329       0.110495992431927     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -13.1892672610062       -21.3431166657127       -28.2062049014102     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.08614502783393       -3.62293737170088        2.89344281011140     
**************************************************
     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
--------------------------------------------------
  1.157318297609940E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.84870257207772       2.440128113106958E-002 -6.700665771886766E-002
  1.274088215725327E-013   7.80396708017456       2.156641432640103E-003
  1.374978185731443E-014 -1.036724218735168E-013   7.77456098717347     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.80169608226448        1.99278280189450        5.61123571410173     
   1.95341182868615        1.94641037154344        1.79616644254332     
   5.97083936484130        5.95378706379846        5.73030240068511     
   2.08162659361312        5.87730566514643        1.90235489896037     
   2.13728872104697        5.87028838853804        5.79408497802033     
   5.96139073917798        5.95230953165229        1.95085313632169     
   1.85591332009915        1.96600371773869        5.56601784042416     
   5.88422896366246        1.97921354576108        1.75178827098903     
   3.93471237701200       1.320578311154128E-002   3.80844205392741     
  4.275056764133547E-002  4.213110637933998E-002   7.68674453951668     
  1.243237171040276E-002  1.794148895693954E-002   3.81583703858155     
   3.96372182831096       4.823367011445717E-002   7.69980688057832     
   3.92864423885242        3.93572258219669        3.76626444493636     
  7.591495242785699E-003   3.93669541368910        7.66617433479290     
  1.512679637631410E-002   3.93930791829220        3.79576419652457     
   3.96280545833716        3.92689216859418        7.65926773663644     
   3.76344473015752       0.308233626134175        5.72115895097838     
   7.62944067056819       0.251733055934820        1.79447690111054     
  0.215127309196896        7.53372857297473        5.77180517418859     
   4.09791984134961        7.53864560802432        1.86485064753573     
   5.91919187777029        7.69519530796209        3.96695102697179     
   2.00476752402565        7.74584671009537       7.508890476734441E-002
   1.96328986112231       0.208802762408241        3.57718379656168     
   5.90490242961200       0.185925475405749        7.43540553662549     
  0.222633576005826        4.22967602058561        5.75524791286939     
   4.16611604357676        4.19747940900646        1.82555040107340     
   3.74021007123051        3.63505857370906        5.70469547850677     
   7.62656051903901        3.71656571939527        1.77121635158000     
   1.98856702511036        3.67517822194448        3.60484551574649     
   5.88544134064815        3.82289393027609        7.34565884100042     
   5.89704215556643        4.20456903701078        3.90906098998954     
   1.95411997725634        4.00851852211316       0.225430085326181     
   7.71218075589211        2.00847196483254        4.03625357902434     
   3.86585522393295        1.98822812060286       0.213885035288870     
  0.219152260429657        5.84811075722163        3.51050573901298     
   4.00078706094729        5.87502899959890        7.43933316242263     
   3.72482513257576        5.87398569942158        4.04432503185710     
   7.64894846974159        5.90603561937538       0.147472843630866     
  0.225187321369655        1.96711707340597        7.43959763769932     
   4.14693391475468        1.97049381013769        3.54007075866447     
==================================================
     Total energy (eV)
--------------------------------------------------
  -280.228423544788     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -7.064027976374795E-002  3.548656246960324E-002  0.227994858517051     
 -0.222313803592852       0.168627805730476      -0.210696645242881     
  7.861767634632759E-002 -0.286359628532783       0.484051602728360     
 -6.972771619170592E-002  5.731725099764298E-003 -0.303511482942246     
 -0.804005836344059       7.264332990063939E-002  0.391673446331266     
  0.210711391099075      -0.346263167153876      -0.319965374670638     
  0.427479929962343      -1.297216964311415E-002  0.497170045033920     
 -0.164478254927819       0.157000247126558       1.065477981041930E-002
  3.832131852442658E-003  0.566465612882516      -0.575918423884293     
 -0.428448932226339      -0.668078867973013       0.279092552454948     
  0.378991557901298      -0.223209239974523      -9.230354016931219E-002
 -0.258397245870690      -0.128807880041018      -0.539596022964631     
  0.438869039147043      -0.405274658850401      -9.067724653119390E-002
  3.366962090855187E-002  6.802365185321249E-002  0.715798250090791     
 -8.786291934693630E-003 -0.170110744102370      -9.990463134594837E-002
 -0.666326479902286      -9.386188719103296E-002  0.224076699873967     
 -8.489983982462693E-002 -5.921466136621091E-002  0.539132627373431     
  0.175587532620669       0.302197120297124       6.614979878715732E-002
  0.133333764302121      -1.902842236642426E-002 -0.354220345471819     
  6.451797281614571E-002  0.156405773138265      -9.330620999430510E-002
 -0.329442833425448      -0.192764882733489       9.285124469781426E-003
 -0.229173023262092      -0.365182351792800       0.285830008982586     
  0.146746770515968      -4.791249999917609E-002  0.153705287014231     
  0.312395118369433       0.170868998957066      -4.931535289630063E-002
  0.178846151199086      -2.461869750832589E-002 -0.360601734472591     
  1.490336087007899E-002  5.425765217896149E-002 -4.932326348933140E-003
 -0.200899602238082       0.112088661785249       0.310783165425332     
 -2.824728436493574E-002 -0.247811642129840       0.236163105151916     
 -0.311545214779581       0.219317854513424      -0.117766684648196     
  0.380471802937421      -0.149103914734197       4.189003160634506E-002
  0.102201343817634      -0.150820798616287       0.289383635340834     
  0.407412545563302       0.285828245622946      -0.445113093823053     
 -0.267879938106012      -8.863086848513334E-002 -0.234531487677174     
  8.503481293155825E-002 -3.252850352102958E-002 -7.585931107515927E-002
 -6.553084555483291E-002  0.584348026503923       0.199869787550594     
  0.299075636367162       0.231933807239492      -0.282304510300443     
  0.220445136096869      -4.215627192022376E-002 -0.229943242102268     
  0.330412372226192       3.560863765494506E-005 -0.314742486401243     
 -0.284678366882892       0.403729734961680      -7.014269899827859E-002
  7.562155401067452E-002  0.162178594876507      -0.101198813342307     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   10.1476010221309        13.0184779506073        22.9758905121886     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.349478000088120      -0.444520595822587      -7.954675511764995E-003
**************************************************
     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
--------------------------------------------------
  1.157318297609940E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.85418931157853       2.654643273148745E-002 -6.400130946769869E-002
  1.270691217914908E-013   7.80634773325927      -2.135776351780662E-003
  1.078725042465432E-014 -1.114021051251970E-013   7.77708125191831     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.80718605684729        1.98827169875444        5.60375049007997     
   1.95483052360116        1.95357216428484        1.79458868648631     
   5.96842470390460        5.95952162674111        5.72495766519899     
   2.08561129233539        5.87682441854991        1.90090246189709     
   2.13984242462969        5.87157796262257        5.79841570457662     
   5.96440375853177        5.96025327660806        1.94783912522816     
   1.86133796535981        1.96155382118459        5.57021200486781     
   5.89302946309479        1.97891559409510        1.75149771568259     
   3.94226856358472       1.701028402356568E-002   3.81392971369793     
  3.349115765433965E-002  4.016673081313261E-002   7.69050786686431     
  1.462118255855912E-002  2.496589612653649E-002   3.81834671076797     
   3.96958249294614       4.765876728663619E-002   7.70817189844976     
   3.93420838038679        3.93637497211059        3.76005926607708     
  7.662724923286872E-004   3.93274067037325        7.66986517979542     
  1.687388242812568E-002   3.93945123319145        3.79309228392226     
   3.96759609455581        3.93162318149556        7.66058599068720     
   3.78107171995319       0.304674301750527        5.73288728453058     
   7.63198120701596       0.262983779806814        1.79635635331178     
  0.219806146673983        7.53969096023295        5.75189358112144     
   4.09475422753855        7.54779079001215        1.84040005508560     
   5.92085465598504        7.70244564701917        3.98210855656191     
   1.98218197256454        7.76369631149551       7.008249728981165E-002
   1.97212651566140       0.229721393750170        3.58659755602772     
   5.92436920519632       0.207607493081411        7.43054018133638     
  0.203966699150417        4.22183926297566        5.73535593298391     
   4.18181635273107        4.20287446834137        1.81492070096917     
   3.73485086034273        3.62022590798522        5.69863086017653     
   7.63479520858922        3.70221117777347        1.77422887578504     
   1.98843250442080        3.66363046337932        3.60043194600543     
   5.88458075074827        3.81504704602985        7.34191184252432     
   5.88772249108059        4.20181934446404        3.91437432053491     
   1.95291899181704        4.01052081494910       0.220296285477396     
   7.70795324218807        1.99670410171986        4.04107808668963     
   3.85417464067901        1.99139123173321       0.214792919382970     
  0.228320873410470        5.86450064979370        3.52120143510055     
   4.02952022354882        5.89486214557461        7.42792833013425     
   3.72750029479819        5.86031408628703        4.04388888406368     
   7.64513235632910        5.89968267636114       0.147821959374366     
  0.222693550734785        1.98156216884901        7.41904147235390     
   4.15716702265751        1.98086357697286        3.53666820045209     
==================================================
     Total energy (eV)
--------------------------------------------------
  -280.237554955769     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -8.683605313758891E-002  0.119023027808002       0.293420908648776     
 -0.238721659504664       0.112410435774264      -0.238076859981678     
  0.136687497129517      -0.325076600785025       0.499131580981580     
 -9.409445578159074E-002  4.373936063539763E-002 -0.280297987207105     
 -0.825809795027752       4.195647713727850E-002  0.370231725203452     
  0.222793724161633      -0.352786704455796      -0.246537819553126     
  0.408619410814771      -8.427009146341662E-003  0.487493145993423     
 -0.254593689658248       0.192364261906994      -2.365981846128964E-002
 -0.101488163700352       0.484282914251366      -0.673605767176440     
 -0.293716960918459      -0.471711858579670       1.851976667970712E-002
  0.371671683629084      -0.336993673114385      -0.197765556176283     
 -0.355557154933459       0.136105534184773      -0.841933875395694     
  0.304521295323413      -0.518796421527661      -4.675310654075216E-003
  7.279529066898303E-002  8.589841148240782E-002  0.383634503660045     
 -0.132978705314952      -0.190427373041023      -0.121060582094589     
 -0.689589667552282      -0.144325475343880       4.262710288896917E-002
 -0.149116964397776      -5.292660423857821E-002  0.346969528347514     
  0.180692287376102       0.228966917209180       9.617373780343325E-002
  0.122871288062204      -4.564127267153602E-002  2.488739043885642E-002
  0.117925498793417       8.248904973464737E-002  0.479605388237471     
 -0.202848329098516      -0.221513787120958      -0.142149404771166     
  0.282677031315381      -0.475019063737303       0.284463447177286     
  5.153910443888765E-002 -0.128873240949924       0.116517036064921     
 -9.582892185742348E-002  0.102688604988419       3.520547078797718E-002
  0.258818597047967       4.907335845930220E-002  5.776085181128204E-002
 -3.582331727471379E-002  8.024709465945101E-002  0.105813045872607     
 -0.156002374375480       0.231271903399891       0.372855378565243     
 -1.639493656815551E-002 -0.149793966397048       0.174533114182255     
 -0.307134715305229       0.302118810413097      -0.113349302188840     
  0.414425624518608      -0.119353214388027       8.466784081672045E-002
  0.376630165797981      -0.100418489350376       0.217213872288232     
  0.414674690284792       0.374799586158768      -0.439805286591111     
 -0.201828745300544       0.231707186830910      -0.284597076247398     
  0.147666278343147       8.463471402517202E-003 -8.382521458806429E-002
 -9.495106439959491E-002  0.307156795066897       8.613281872915950E-002
  0.197727268105303      -0.102680800274196      -0.235453411576449     
  0.179308341358148       0.326404227546893      -0.260160284998037     
  0.333262980066206       0.208785723565719      -0.312800080571304     
 -0.325783494307982       4.163413206531272E-002  4.545583632299092E-002
  7.180579754723491E-002 -4.471910880075189E-002 -0.120087880648026     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   5.86198257022516        9.27771842924937        20.2992480420300     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.80201983556592        1.61760337147250       0.506172095392805     
**************************************************
     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
--------------------------------------------------
  1.169332353385287E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.85309556703856      -8.833543560322295E-003 -6.084949084512709E-002
 -8.464082079553989E-013   7.81701205349344       2.891730592551669E-003
  4.187034269699247E-013  1.645032207814394E-013   7.83030038378809     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.92173913943903        1.90687774411445        5.49934422158675     
   1.81122087975584        1.91429801591703        1.74131965083038     
   5.99229137546214        5.85498536897228        5.70018732715444     
   2.08220147237063        5.82980636386919        1.78865425591846     
   2.02225566172383        5.86415946627623        5.68044952762467     
   5.94212552056251        5.84761247438785        1.89494512449484     
   1.91439954211865        1.91281508725546        5.54885471574525     
   5.86892662128393        1.89698183127999        1.59127510097513     
   3.97902152485321        7.79045834095804        3.68174132178639     
  8.820282243285325E-003   7.75482100835705        7.59074269883395     
   7.84013268718502        7.79412380487240        3.61476404933987     
   3.92543217586696        7.77768972124087        7.60048315401261     
   3.97087512888796        3.89031843446692        3.65803036416810     
  3.223480849045936E-002   3.86730268030785        7.64269941580982     
  4.445630410991072E-002   3.91567449414250        3.72937933201842     
   3.91775407731522        3.90116158427141        7.60889317253458     
   3.76247550428568       0.209255680556434        5.60612463959365     
   7.73431353081552       0.187545817588966        1.66882697528802     
  0.167307891629161        7.54612273809622        5.61588135420350     
   4.09237319856568        7.40663535675205        1.72275850216156     
   5.92182044801433        7.54442407543887        3.79456878733771     
   1.99414207800486        7.51874797688799        7.75017285598541     
   1.95382875280784       0.198764181277857        3.49020692934627     
   5.88364665735012       0.193399595086400        7.45421362189325     
  0.281668418559167        4.07662970244110        5.67811991574777     
   4.13309652575692        4.13815124713551        1.70399553140256     
   3.58031164103309        3.68834207627997        5.67107845360954     
   7.68228375638657        3.57765816947835        1.72302984940564     
   2.00934393760824        3.64205854755598        3.44524749652894     
   5.86999283176148        3.68771746097584        7.30346008357208     
   5.93728156560001        4.15597165260209        3.85286232417482     
   1.97610357348406        4.14086169573014       8.106606972611125E-002
   7.68193006510912        1.96475564259446        3.89231723814064     
   3.65166614767154        1.92329997274000       0.126427351150652     
  0.272084611140752        5.85346512363783        3.47301288410316     
   4.23787571223240        5.77974109709091        7.35549829657243     
   3.73543624421607        5.82866909148054        3.88516076205142     
   7.63495803357033        5.80866641993962       1.379653917141698E-002
  0.241323192265023        1.91736952111899        7.39600497679652     
   4.23236510169422        1.88895857385364        3.55851166496013     
==================================================
     Total energy (eV)
--------------------------------------------------
  -280.044470318233     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.511084391955354       0.122276254932543       0.646501486190765     
  0.183677360801988      -3.103344413025584E-002 -0.457269618340174     
  7.192529842287948E-002 -0.193139044095535       8.033130541419245E-002
 -0.101084733324783       0.255456451913705       0.228809962579567     
  0.267899907579772      -0.112045232177932       0.131632513536362     
  0.324299963934727      -0.281135180366557      -0.657808033217008     
  5.919493217924258E-002 -7.210498965136368E-002  3.370505651935893E-002
 -0.292881969700452       9.529531969025631E-002 -6.193361190277413E-002
  -1.10607235908340      -0.408517737825079      -0.434702143951335     
  0.215751385962183       0.313064356619251       0.570032898724548     
   1.11558569804343      -6.820343080262422E-003  0.106352382945492     
  0.193055898557073      -8.542349028030463E-002  9.927918513216952E-004
 -0.544777240291093      -0.496071657414777       0.737604081619796     
 -0.407465892175037       0.327975688034539       8.082520021449926E-003
  6.592636832097959E-002 -0.228324185618215      -0.417909045126784     
 -2.833506434678820E-002 -0.981984564363859      -0.289814371366636     
  0.133655110792833      -6.064601549199070E-002  0.739245421317651     
 -0.320075458712532       0.143322302397294      -0.224875435959941     
 -0.123443260630995       2.054616359756539E-002  0.548754964014512     
 -1.458625119709948E-002  0.695307653325952      -5.303852124617004E-002
 -0.319508366258448       3.268134666814193E-003  0.245919489469836     
 -0.372485578321747      -9.142176139604084E-002 -0.132961914032565     
  0.633302442961223      -3.289454669026158E-002  0.253436811322846     
  0.133178703449718       0.192049746258417      -0.347706822174925     
 -0.109271472828229       0.252410312027433       0.189175210434720     
  0.403112136675124      -9.414497345630915E-002  0.397736045065940     
  0.561268221312153       2.578717915630929E-002 -0.352197788944327     
 -0.243807781421687       0.242579574906349      -0.366704471215848     
 -5.652158786327312E-002  0.201032764477539       0.210132202711475     
  0.393691565209156      -0.437427987566770       7.194868439459205E-002
 -7.583202735886693E-002 -0.125613471205005       0.261836376650234     
 -9.311897026027913E-002 -0.210469029017187      -0.396046982000052     
  9.123745349161681E-002 -0.571318869856108      -0.193733741013073     
  0.449234395825580      -0.109970939110233      -0.407858395646833     
 -0.143352861743013      -2.290751206555635E-002  4.473189114574221E-002
 -0.505522598268282        1.10302475566603      -5.301698904701399E-002
 -8.214448491183213E-003  3.329470004355089E-002  0.115739684436850     
 -6.368631957463573E-002 -6.951638229600041E-002 -0.265474408872657     
 -2.004436728702631E-002 -0.152889529456055      -1.164572008493312E-002
  0.160777134951052       0.844000929035677      -0.511925166396175     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -6.18211926627022       0.270322628282300      -0.619196472870622     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.92182574335393        2.30991760522833       -2.19088259536504     
**************************************************
     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
--------------------------------------------------
  1.169332353385287E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.85391475387777      -8.166716893746531E-003 -6.452789411939197E-002
 -8.287629303370164E-013   7.82066232109599       6.994033597081889E-003
  4.208536252174357E-013  1.593897572709622E-013   7.83061025532187     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.91920000480743        1.90261614993548        5.49554526234435     
   1.81578659290341        1.91288690217607        1.72670651298093     
   5.99537754008351        5.86339654659525        5.70118469426792     
   2.08044097203761        5.82334457374191        1.79186666222317     
   2.02948892637026        5.87029949770908        5.68939657723823     
   5.95080930356546        5.85470658073720        1.89322193381772     
   1.91779085598075        1.91110762852410        5.54469295402472     
   5.86552820125782        1.90648611206031        1.58975672728761     
   3.97203568245626        7.79383161207441        3.68254535695763     
  1.680068897885510E-003   7.75612694701250        7.58914981398215     
   7.84433732562776        7.80599884929111        3.61410193871812     
   3.92581995842854        7.77343283591744        7.60182251294874     
   3.97063783976237        3.88747188275539        3.66192483590230     
  2.427596805239304E-002   3.86504627748055        7.65338382770187     
  4.186873197566016E-002   3.91567539559611        3.73426863125254     
   3.92123498089007        3.89519420413115        7.61066173629572     
   3.74824979700885       0.217082191543603        5.57824378794195     
   7.74452659074895       0.186777126306549        1.65378289601615     
  0.161385203628762        7.55589141301454        5.63606760994033     
   4.08962531455185        7.41994432462063        1.72741758050285     
   5.92564231311312        7.54990826630785        3.78465294436643     
   1.98456643831142        7.49875630001568        7.75426370239399     
   1.97503368094021       0.208228444196441        3.47835376124167     
   5.89660287020977       0.207181349447643        7.44244792998546     
  0.259680374410619        4.08169814137237        5.68564802641860     
   4.13323854705755        4.12999288452141        1.69699333134267     
   3.57548638173540        3.70930361198276        5.65992232399262     
   7.68426671219895        3.58991414140974        1.72808000479927     
   2.00377079901520        3.65548417015693        3.47711284405588     
   5.85954745292373        3.68024270792494        7.29031455908805     
   5.93525245824639        4.15470250730821        3.85287510076144     
   1.96602891435049        4.14115370300283       7.229703813798159E-002
   7.69260050651655        1.94983515420859        3.90184326114020     
   3.64089658257687        1.92374593504985       0.112738700734063     
  0.266404925042379        5.85640498746055        3.48220646525394     
   4.23689137405590        5.77659876267636        7.36744331318609     
   3.73381969636427        5.82920469477124        3.89309326458941     
   7.64952086308093        5.79954553643051       1.615802269574304E-002
  0.264232728698227        1.90709714631022        7.40569544277645     
   4.22300647463136        1.90042198113588        3.53921119580820     
==================================================
     Total energy (eV)
--------------------------------------------------
  -280.077415232310     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.506801921783536       0.154517534427034       0.589405071695141     
  0.178986045984066       5.593832572153364E-002 -0.326541768724082     
  4.426368307705030E-002 -0.263143387097544       3.652826857407209E-002
 -9.875286648038284E-002  0.265912462370222       0.226771349428871     
  0.165500026737090      -0.202247303038001       0.122733448791530     
  0.240433819242648      -0.286505704466574      -0.618301603243190     
  4.907054033476527E-002  2.884864547112815E-002  7.873601953124677E-002
 -0.278452519173089       2.598964348804276E-002 -6.679685445707130E-002
 -0.884824195675434      -0.330342096465319      -0.653428233114751     
  0.483985641433394       0.251352160842355       0.766817098603206     
   1.18847868730994      -0.258298068006694       0.126673374849334     
  7.773807301909197E-002  1.675628027698909E-002 -5.791677160680117E-002
 -0.596190253149395      -0.299912967353742       0.657488726012545     
 -0.295170757081123       0.227230247113973      -0.241932824700529     
  6.894691309403315E-002 -0.236835455381813      -0.252452877398762     
 -0.277910745755816      -0.886453667287995      -0.490279712910483     
  0.227447749833276      -0.123388325640291        1.21434823181905     
 -0.370366648226437       0.160219701987918       1.288302078736325E-002
 -9.128754758272371E-002 -2.472005797122938E-002  0.132158073738111     
  4.439321499087778E-002  0.606338373211203      -0.175282606367225     
 -0.360143865634664       3.719643174995536E-002  0.280148163408928     
 -0.141515528169746       2.410519880840613E-003 -0.169745109709757     
  0.258759190868256      -0.101284899997461       0.279955742415863     
 -0.188246172302028       0.120238636562375      -0.317649583914868     
 -7.491532492698101E-002  0.243029683514647       0.193221777474240     
  0.411698133338211      -6.774035991464798E-002  0.567612189761499     
  0.577764333665948      -8.177159796263087E-002 -0.165083119399298     
 -0.271628440863179       0.143409173055899      -0.381880529367213     
 -3.148160043659071E-002  5.615725032058681E-002 -2.191223992719347E-002
  0.530472144901276      -0.436116080834313       0.155517605719260     
 -7.463036488722655E-002 -0.130536356402056       0.231325532731989     
  4.901907202244459E-002 -0.217415206472041      -0.332833040393643     
  6.026508826614099E-002 -0.233442299262098      -0.253278736843103     
  0.510930545147257      -0.174085876812371      -0.438805890361587     
 -0.119924467397016       8.384015823095196E-003  3.733407652882740E-002
 -0.413234003251785        1.14480660891321      -9.919879234777307E-002
  4.784968027313229E-002  9.473313517338533E-002  4.530003409748160E-002
 -0.225139785599813       0.105617992179996      -0.245988323739967     
 -0.120928796171523      -2.025774437523148E-003 -9.237515076254591E-003
  0.208963081270151       0.624739015728806      -0.441458819876970     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -8.91697133557737       -3.56242103343055      -0.340933661063645     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.27106705170467        2.53082547706245       -2.08556828130223     
**************************************************
     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
--------------------------------------------------
  1.169332353385287E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.81301558837825       3.299444164417058E-002  4.586067811260345E-002
 -9.487403778085586E-013   7.81813495467329       9.708276152449532E-003
  2.587133034645116E-013  9.957869368346630E-014   7.79978942613069     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.79247375601493        1.86978205395194        5.56947266521034     
   1.77462344157646        1.92464936603749        1.64070181451394     
   5.86224492390977        5.83562320540465        5.73408237080553     
   2.05961814403566        5.67699565424669        1.86003422032469     
   1.96958786816607        5.73493040458519        5.76301331831021     
   5.86757322508220        5.83199245156698        1.98725066082764     
   1.93331020592536        1.85689711771400        5.60906894291747     
   5.70178214108881        1.96304784887547        1.62920073180266     
   3.88373219085135        7.71256069185201        3.69774177864166     
   7.81143498367696        7.76985555432776        7.60097868003034     
   7.80165722163534        7.82649954145002        3.73257347883841     
   3.88736081390854        7.75347284154884        7.64763470505928     
   3.93404192916739        3.82845889072278        3.67419788708169     
   7.79762676919194        3.86311457168006        7.59651662593316     
  7.108809729552397E-003   3.86157337099309        3.70088479142821     
   3.90033769549149        3.86862110549334        7.55037566661968     
   3.66461794112527       9.418722765223501E-002   5.61087574127660     
   7.44219773566615       0.256356114733695        1.74880661840901     
  0.326129735098287        7.48063213879744        5.62988410870441     
   4.21047431798088        7.61108750035947        1.73905883521004     
   5.88447779664643        7.55649300350437        4.03476552895945     
   1.92638927267040        7.58864259491375       0.174034409256059     
   1.95506834697046       0.144235421318186        3.37255418691961     
   5.82258184540624       0.153356605180510        7.32745397406247     
  0.242884395402705        4.05513179631827        5.63854112146596     
   4.08877286658163        3.99621772649486        1.68873502830517     
   3.67768539879644        3.71720898203262        5.58372493277352     
   7.58179975547469        3.61313878207540        1.74555703400381     
   1.94911998176255        3.66684325058847        3.43772620309080     
   5.82677084689878        3.65119517043446        7.33632864868758     
   5.89453432371633        4.09288830108641        4.00903181632150     
   1.91901091777108        4.10215630808117        7.70488286538874     
   7.61401451273388        1.92338479650060        3.97053915484249     
   3.59002165627197        1.87126298827358        7.65734367658016     
  0.115195494324887        5.85804321807593        3.45539127926306     
   4.06973721258561        5.80280155916562        7.41828528660341     
   3.58531708925617        5.73479163859153        3.83312765995624     
   7.58565398852443        5.79469793013865        7.68854464002066     
  0.154880445592570        1.89045317151147        7.25967087248687     
   4.20411280028841        1.85096263943645        3.56576723704662     
==================================================
     Total energy (eV)
--------------------------------------------------
  -279.863891360597     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.298016287347231       0.167030199119802       0.156083289614387     
  8.218953677664738E-002 -0.204478762876012      -3.848242252228424E-002
  0.324044263484315      -9.004749707236312E-002  0.358702609382364     
 -0.342364116398019       0.569915452279703      -0.365991676485774     
  0.463841329121285       0.268438922413815      -0.112706267161284     
  0.557760553459552      -9.185765427399720E-002 -0.618194906998113     
  3.189911382054696E-002  0.179757066799720      -0.473117062646829     
  0.228403570726555      -0.211178066589082      -0.198507357763220     
  0.278723764137721       0.645894560049130      -2.520780510751148E-002
 -0.539466636196663       7.856910251872393E-002  0.626457816638844     
  0.410075953477886      -0.479376069142139      -0.373959706190964     
 -0.249538112785824      -0.165461365598663       -1.21747749761796     
 -0.380441470010089      -0.566051342658187       0.169735399362360     
 -0.552544747579606       6.194394337715596E-002 -7.203546518973408E-002
 -0.100632317810664      -0.274074219312284      -0.249136804148980     
 -0.321636294637234      -0.646976862839603      -0.260418848433618     
 -0.221418001789759      -0.272613480260357       0.672450658412271     
  0.407982756542908      -0.342329553010924       0.164800399478407     
 -0.277252499409415       0.531537453349343      -0.216297693211501     
 -7.950460561408577E-002 -0.107835952874975       0.558969932731700     
 -0.678293598855657      -5.137175963130702E-002 -0.264232226776886     
 -3.314274328584427E-002 -0.230170987601943      -0.275394325844760     
 -0.150488575282425       7.759083892618410E-002  4.130002536539479E-002
  0.426123731878611      -2.319989720078031E-002 -2.365541173224447E-003
 -0.122095725122004      -7.946645506248050E-002 -0.579438440160321     
  0.232876549991894       0.133851711517126       0.462367715984543     
 -9.525643224869879E-002 -0.249629009618555       0.642865860002119     
 -9.291217985445681E-003  0.259765228994937       0.357379203664219     
  0.220596607772174      -0.375517167686828      -2.079370701653126E-002
  0.324166424064743      -0.127427625890843       9.976731449541427E-002
 -0.609468427753406      -6.847526258221409E-002 -0.513543591430972     
  0.305637617719270      -0.245604631447784       0.504035453070607     
  0.290362533300082       0.421505640205895      -4.706426689127688E-002
  0.225121069125520       0.589677032854957       0.384228117279180     
  0.322242931187742      -0.719949180785988      -0.314204811497378     
 -5.024247792438156E-002  0.230687764876014       0.107177935597938     
  0.538252034555407       0.926326151196890      -0.127971831089672     
 -0.351951840653617       0.592596384186533       0.749024260811029     
  7.894479316350871E-002 -0.414078500137951       0.390036470055269     
 -0.285804639392272       0.289859475215545      -7.843432273371652E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   8.24960698598306        22.9700958792878        20.0953552023569     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.71897921925491       -1.75792469707375       -8.96861302568795     
**************************************************
     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
--------------------------------------------------
  1.169332353385287E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.81732582869212       2.656307706232307E-002  4.612411349664971E-002
 -9.511851665436738E-013   7.81997501353960       1.005963222257054E-002
  2.529151084302075E-013  9.579392729710172E-014   7.80358766216273     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.79652765193619        1.86838181464699        5.57658921293428     
   1.76704252907415        1.92095206890363        1.63532344301789     
   5.86794890407357        5.82911579541373        5.74049764778876     
   2.05442432656100        5.67599456098405        1.86514057588758     
   1.97404442904375        5.72633933874526        5.76823536599939     
   5.87813639836428        5.83169154892203        1.98531526267458     
   1.93245132581635        1.85552097915967        5.60866222010982     
   5.70978914279714        1.96288546515125        1.62268502450741     
   3.88305554119607        7.70724856437757        3.70491820874993     
   7.80844108216038        7.76673504948650        7.60776109231447     
   7.80665597423698        7.82502054248310        3.73415457780154     
   3.88937056316592        7.74797255776319        7.65410269650112     
   3.93658020519459        3.82290719155456        3.67384912007557     
   7.80463490701290        3.85997451580670        7.59559163947246     
  5.191968218307806E-003   3.85918519648006        3.70262862069657     
   3.90536774214288        3.86264751221952        7.54466368521957     
   3.68331437029611       7.412401027902774E-002   5.62158449885765     
   7.43294691616220       0.255259205954961        1.75594987388861     
  0.319285209815112        7.47785244366210        5.63606814916496     
   4.21762406098565        7.61145216783636        1.74775591350564     
   5.88652858628854        7.55944396608192        4.02816343771623     
   1.91886922793212        7.58347137009366       0.169132621130386     
   1.95512599015247       0.145201184616392        3.39350678926720     
   5.83007525213982       0.144507669732826        7.32944385500198     
  0.237248072092779        4.03531313828490        5.64083426443584     
   4.08075690921780        4.00390460997439        1.67442240316600     
   3.67845373934629        3.73773171310633        5.58416211658470     
   7.57511815189582        3.56897895985953        1.73732977033866     
   1.95147600818883        3.66775943717795        3.44325326385464     
   5.83569501589255        3.62906638642223        7.33636866451723     
   5.90887096475897        4.09904661712473        4.03954424206618     
   1.92344945388193        4.10936885475127        7.69364081368274     
   7.61096405650857        1.90637083362915        3.97264740115686     
   3.61213455812024        1.88889306465890        7.66756342521748     
  0.102756373498020        5.86244423629389        3.46458260603793     
   4.07717607062512        5.80468660560073        7.43684661406963     
   3.60278644250987        5.74086601273204        3.84106040744336     
   7.58005385634512        5.77977350079554        7.68810024900799     
  0.176739145929987        1.87710656381968        7.26965845420542     
   4.19420513961658        1.85637665622552        3.56767925579885     
==================================================
     Total energy (eV)
--------------------------------------------------
  -279.831316947504     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.309700059850205       0.104911931204033       8.166859888805456E-002
  0.162601470046349      -0.209586595966681       2.950384585382076E-003
  0.274520193247578       3.023971451518971E-002  0.321527653009137     
 -0.250862171913248       0.552387734687503      -0.358498406324138     
  0.402042499709718       0.346068196789013      -0.164049345783408     
  0.446838205594235      -9.619342930683426E-002 -0.575755789489601     
  0.125250507912775       0.131073382422385      -0.477278074459281     
  4.574220227504106E-002 -0.265412395788011      -0.132682090280721     
  0.444676334835214       0.797401797310555      -8.403869570278789E-002
 -0.447446346066479      -6.512028277329633E-002  0.564302412478537     
  0.254931577487986      -0.619124261025862      -0.265152824836011     
 -0.212432638806118       3.125522065919925E-002  -1.12717404072878     
 -0.257703040161262      -0.340196359787532       8.895568721570907E-002
 -0.608032330757059      -0.263074463179418      -1.064794944772703E-002
 -9.542702199646512E-002 -0.332578074324573      -0.280572150067261     
 -0.247799839550338      -0.399349233262852      -9.118789234097149E-002
 -0.326518302346991      -0.143481948127704       0.636328795575783     
  0.521639441755181      -0.423032986606202       7.902421245438941E-002
 -0.239483076282390       0.508113561413955      -0.221671086708161     
 -0.158333828753598      -9.421160343663372E-002  0.476407936088587     
 -0.687115601781636      -8.780234235475233E-002 -0.185900882622395     
  9.803991680675478E-002 -0.206472553818952      -0.218395294394086     
 -0.149955169134918       8.697014645873125E-002 -4.928047343691220E-002
  0.332737143215904       4.181535935213568E-003  4.010660586180913E-002
  7.110197425998079E-004  4.453787588595116E-003 -0.616762794205668     
  0.277157347277036       9.507683768718066E-002  0.688997970485765     
 -0.114927671632422      -0.350805387535229       0.603192464955359     
  0.135171390341329       0.514207643052575       0.482083174030141     
  0.154086449673365      -0.367692258322438      -7.077646794782579E-002
  0.246121192813110      -3.976362479586528E-002  0.125029233930384     
 -0.796639158066023      -0.223880551427321      -0.725860475715118     
  0.272951613959171      -0.259739783264981       0.584488766499225     
  0.327267418258637       0.655513617239108      -2.430359899254556E-002
  0.103069186196109       0.152756864786472       0.311996860060689     
  0.410525028639461      -0.810707855333373      -0.380762589724783     
 -2.568496392333153E-002  0.142497030401253       4.893608597717038E-002
  0.441805521883250       0.740411021440969      -0.189994273782527     
 -0.333266310483199       0.717009596657056       0.799224420553857     
  1.097187796586252E-002 -0.184750234511007       0.378236716992097     
 -0.223636260027638       0.165001398383205      -5.052486521488269E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   4.75584459797998        21.1468261940785        17.4669242883030     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.89971382906711       -1.29381656442008       -8.45763134219295     
**************************************************
     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
--------------------------------------------------
  1.169332353385287E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.82147516901518       2.008708102187907E-002  4.603822212890862E-002
 -9.544895188545065E-013   7.82216922437240       9.486202513001619E-003
  2.577052030928948E-013  9.151222836395077E-014   7.80758606078622     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.79964825466098        1.86767498711978        5.58327438148033     
   1.76004185613070        1.91591873151134        1.62891080214507     
   5.87456326449154        5.82294081566084        5.74711415028960     
   2.04856335711508        5.67702804134994        1.86850322058778     
   1.98037130830842        5.71923440898463        5.77245477408169     
   5.88992331437409        5.83134274560105        1.98077279967810     
   1.93225963106281        1.85414339816117        5.60661739669976     
   5.71831024752167        1.96215228572743        1.61501523884228     
   3.88313485777267        7.70397935517181        3.71159814526704     
   7.80461059191509        7.76415006095813        7.61476690517179     
   7.81237970427693        7.82259130034604        3.73427865444828     
   3.89032073904549        7.74311223309377        7.65650868099253     
   3.93838838746431        3.81611667182637        3.67266445903203     
   7.80922589282244        3.85648749273330        7.59477923594873     
  2.932765762978272E-003   3.85613717828396        3.70343619886379     
   3.91007179827361        3.85604721622509        7.53801405215309     
   3.69694360048210       5.158981002378494E-002   5.64196441847353     
   7.43155587789558       0.247169623410804        1.76200835241443     
  0.308845131738838        7.48417317153185        5.63876689689707     
   4.22442552361969        7.61167973068281        1.76177188403710     
   5.88039437806798        7.56096061823013        4.01901434339218     
   1.91297620329697        7.57613870613978       0.159216897719675     
   1.95434983514851       0.147658120064247        3.41433212490749     
   5.84361989948311       0.136412340756032        7.33085946273032     
  0.232347774915728        4.01481069643559        5.63248660606048     
   4.07649266976549        4.01240987929175        1.66886078346402     
   3.67682221346870        3.75308699034507        5.59384276597364     
   7.56978420790491        3.53298355501515        1.73617336915228     
   1.95673138920461        3.66342370406325        3.44884768679169     
   5.84726214345522        3.60655656384684        7.33933485751102     
   5.91053815480598        4.10185172523436        4.06052137175426     
   1.93043880523830        4.11262546322439        7.69150008583759     
   7.61037662187243        1.90083176631851        3.97520336796297     
   3.63724733324556        1.90807148865729        7.68056144210029     
  9.724605803509229E-002   5.85501232690126        3.46822471036706     
   4.08645068289542        5.80812446186654        7.45414973830639     
   3.62735576240198        5.75871776957024        3.84508717451452     
   7.56826385663549        5.77555677015819        7.69868730891449     
  0.199620809026829        1.86201152813614        7.28490164755248     
   4.18384446820920        1.86397041432903        3.56948570305598     
==================================================
     Total energy (eV)
--------------------------------------------------
  -279.869188694727     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.298091653099580       3.249247817271287E-002  1.145395360340068E-003
  0.240717227495486      -0.201192410797025       4.473978814147613E-002
  0.228839236431897       0.138073425522358       0.267977156211401     
 -0.145288606385920       0.521039120485191      -0.348995365122995     
  0.316927477785011       0.431184740733988      -0.206065417892398     
  0.325339513788181      -9.971040592287238E-002 -0.527342222196634     
  0.173636140400516       8.504069738442330E-002 -0.465922982963430     
 -0.118294382992332      -0.337653087698387      -5.573534534424007E-002
  0.557980150674984       0.990778563956108      -7.303350064894366E-002
 -0.305695985689837      -0.205308209837840       0.478909861535515     
  2.843828567512447E-002 -0.713331103863267      -0.163999423688578     
 -0.103555606276117       0.211655230978039      -0.866013754136249     
 -0.193606748358201       1.446362100402091E-003  0.124898824291147     
 -0.558824910042522      -0.462801241003592       3.716505625836432E-002
 -0.138622520705210      -0.370919444428060      -0.362429119241507     
 -0.150811897601086      -8.083414328532348E-002  0.266580550804963     
 -0.407018929762563      -3.699027954584595E-003  0.428757777797716     
  0.580276969987240      -0.442940450836312       1.610645421476896E-002
 -0.173190740554672       0.411585723186342      -0.190539474548981     
 -0.243415061686213      -5.869894277987839E-002  0.242896514151070     
 -0.521844907181551      -0.103458722667698      -0.107269396758300     
  0.224964540231479      -0.185533537981411      -0.155149202324513     
 -0.146292731933471       8.704577916434866E-002 -0.117114227859681     
  0.109889532399994       4.397691257603209E-002  8.702335559711970E-002
  0.101086766069641       0.108204699184175      -0.375227570849205     
  0.311732585961217       4.894507657374923E-002  0.751231502772179     
 -0.111300752001693      -0.405144251539680       0.320863273855445     
  0.272150126288490       0.735152841063948       0.462181875384255     
  4.892551518439055E-002 -0.319712616331614      -0.108520090373222     
  0.126104904842239       5.665720827202977E-002  0.130130270798504     
 -0.764361474255082      -0.341977451458917      -0.869325516155214     
  0.166218466846654      -0.250466224875474       0.598493465396179     
  0.339560397459706       0.600063349042240      -2.675115860693860E-002
 -2.776693620123306E-002 -0.322157395480928       0.248812519793279     
  0.446246154844607      -0.658476067287894      -0.381995609684057     
 -3.070095518027503E-003  1.346848892977558E-002  5.701397531318727E-005
  0.283688657421657       0.293856511799172      -0.195844436649513     
 -0.263027501022705       0.606049391069914       0.762726905228065     
 -4.889618869536985E-002  0.122804547751946       0.340036017320280     
 -0.156375150574559       1.764221103942353E-002 -6.814904821630855E-003
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.19106032510159        18.8449908421841        13.6388979898908     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.32381717875357       -1.13704426899625       -7.09168187683213     
**************************************************
     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
--------------------------------------------------
  1.182846418149190E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.84020512838601      -7.432507125452679E-002 -0.114122118728098     
 -2.052117437840296E-012   7.83199760428383       1.519263426405110E-002
  2.084158469497546E-013  2.360181433232130E-013   7.83986019661154     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.78789715747154        1.18328603977953        5.26169066002164     
   1.84119515678553        1.36460732169790        1.50863509263034     
   6.00885539970892        5.14065747274616        5.41622438272474     
   2.10451577505060        5.19245854783534        1.56322012943348     
   2.06052362938669        5.32972611143441        5.58342331514451     
   5.96831137650995        5.16452209463900        1.45451119407188     
   1.85497558451357        1.27439862430702        5.27399285429650     
   5.79658248220848        1.19251374775375        1.34749591820519     
   3.94335880562820        7.15866494414935        3.44692034676375     
  8.375850590725226E-002   7.16692710310452        7.45078891679410     
   7.80440920596847        7.09481969416890        3.38677940884409     
   3.99640030304223        7.21068484949012        7.37267237260237     
   3.89044697871818        3.27561566678586        3.50984419936433     
  1.944131722978081E-002   3.22838638649579        7.43539521377677     
   7.80894931000726        3.23529733621796        3.42924339467844     
   3.94127811866902        3.27546456242815        7.37160029723554     
   3.70642911309367        7.42964677159586        5.37774087497834     
   7.67414088197701        7.34196100718798        1.46912567183271     
  0.209363250655121        7.01697583058352        5.46942896931201     
   4.33515489900492        6.97908744132462        1.49900172191897     
   5.87837674503045        6.90301486727187        3.75641921966319     
   2.02465928568413        6.81729144567377        7.70359469280981     
   1.96209645010304        7.40125847968873        3.17167838470907     
   5.94280911155778        7.43201801646554        7.20111217396355     
  0.179300400729324        3.63972887936901        5.50963055616987     
   4.13963384659321        3.53565157224693        1.49334947717157     
   3.76015567827945        2.97486040807267        5.41377119958848     
   7.55138697122384        2.97528429452814        1.47321917655366     
   1.94451699362026        2.99701690562203        3.43352463333944     
   5.92157416635994        2.91362600744946        7.10524062557165     
   5.82828652732695        3.45101073303505        3.60636030510168     
   1.99775328408755        3.44870328366504        7.52491365991487     
   7.57881793229444        1.30516914438023        3.67146194311920     
   3.71150162216848        1.31751188179547        7.62907026572776     
  0.260357035164493        5.23676330493674        3.21901229147554     
   4.18999116055362        5.21666267837916        7.17560307947562     
   3.60647928736665        5.17176371182047        3.63475509243122     
   7.53726550775647        5.17189084245766        7.47684758914246     
  0.289375957278463        1.26173215611288        7.33406846702995     
   4.17115781858788        1.30874574642786        3.11607843727783     
==================================================
     Total energy (eV)
--------------------------------------------------
  -279.694068982222     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.201047550515761       0.442332369433975       0.314974160709269     
  0.292693158927781      -8.266816955007278E-002 -0.149936820432136     
 -8.940322782788063E-002 -8.038218832394892E-002  0.499722756675056     
 -4.895334833010206E-002 -0.176446623151521       0.372239247631887     
 -0.128317021677034      -0.508476745998393      -0.163746795584738     
  7.554336923491960E-002 -0.142682342632429       0.363361152764599     
  8.042587667961215E-002  0.229276974435274       0.434903337477751     
  0.374460160032142       0.637829213380735      -4.393299569491273E-002
 -0.388842728133069       0.153219594790120      -0.663714193598983     
 -0.959339747121928       6.280915670249881E-002  0.365504430731480     
  0.923696808652952       0.477709182611622       4.786771381147385E-002
 -0.536605291332166      -0.560103746421859       0.396172019735420     
  0.536365889737850      -0.940086561885131       -1.27295406786794     
 -0.320544135383030       0.698639124531499       0.115824298228387     
  2.767118546469411E-002 -2.540793876520913E-002 -0.139749546821625     
  0.473050755838493      -0.913895028044171       4.292332879557572E-002
 -0.124336132310590      -8.511804213906325E-002  0.669620950624021     
 -0.264202231277676      -5.678466979984816E-003 -0.370903715269169     
  0.369222065588754      -0.143818039107201       0.191778790437476     
 -0.629424760928433      -0.218869964066538      -5.779839619888280E-002
 -8.060086847643089E-002  1.862375585823611E-002 -0.417884080082092     
  6.288197462375668E-002  0.793236035115979      -0.701005346088233     
  0.156704622322348      -6.305146957393620E-002  0.491027749634310     
  3.466261619581648E-002 -0.161492373042625      -0.468824985384734     
  5.536889754535741E-002 -0.500351133226184      -0.464881253384442     
 -0.424630360919740      -0.200103972075698       0.128706081338710     
 -3.629476863299921E-002  4.643647634721659E-002  0.336805747866585     
  0.608587995833606       0.109404921076528      -0.274284036190470     
 -0.425279246082765       1.597562536397328E-002 -0.578074370442935     
 -0.430312786327100       0.205099922631318       0.131042825178200     
  0.632595822146562       0.352009742210622       0.233806138651066     
 -0.270236831047337       0.418698401219334       0.430494186913127     
  0.338743795945679      -0.764048113219991      -0.182890568781207     
 -0.109327249906043      -0.209994638014451      -3.835779747135940E-002
 -0.377626991547179       6.141596069840251E-002  0.271883920326667     
  0.139451031504435       0.285828205754696      -0.402739277895364     
  0.167632713507525       0.953715911958504       0.320586295282006     
  0.485582647261493      -0.645185234481212       1.472843549646138E-002
  0.407031583309899       0.681618820890296      -0.543206353814701     
 -0.392230921566859      -0.215690214933047       0.762174900276538     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -6.46862076353404       -3.02647848494568      -0.309001473885377     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   8.12290421250720       -5.43737839888996        5.63138771901324     
**************************************************
     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
--------------------------------------------------
  1.182846418149190E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.84473229642111      -7.267367797991073E-002 -0.110108369548717     
 -2.054698021628868E-012   7.83114805161052       2.215300681799577E-002
  2.066600833539610E-013  2.491834236529503E-013   7.83805779500062     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.78722154190804        1.18814098942581        5.26971868272051     
   1.83305754132055        1.37113884835287        1.49595282154192     
   6.01776565031787        5.14039102807313        5.42207579538125     
   2.10354602990606        5.19091378378994        1.55977464733973     
   2.06339848952279        5.33137906593955        5.59289113661125     
   5.97743828574635        5.15983966598370        1.45996229211720     
   1.86051867003512        1.27211298173362        5.26687637766537     
   5.79929874598204        1.19206513858044        1.35282768245909     
   3.95252536058027        7.15199328525338        3.45055326558749     
  8.409045331478281E-002   7.16336697427759        7.46325023291183     
   7.80929882274498        7.09318613625879        3.39614296963364     
   4.00458640090786        7.20763481751815        7.37869562999897     
   3.89425658609851        3.27628470582557        3.50977775064483     
  2.062180222229665E-002   3.21860452383874        7.44269052220092     
   7.81158868599651        3.24120518025732        3.42863178725480     
   3.94739832173666        3.28290616152969        7.37572963159281     
   3.69149660451632        7.43219731934982        5.38890690343413     
   7.67005243077990        7.34878782756479        1.46490202389220     
  0.215929113958359        7.01149163044528        5.47355764923322     
   4.33365267523304        6.95075022520023        1.51178564237146     
   5.90365475803500        6.88621031116193        3.76133131087163     
   2.02441631653970        6.81474671896113        7.71956603468419     
   1.97626213773889        7.40310606117826        3.18286729990872     
   5.95503044790050        7.41309040840241        7.21728802294234     
  0.187799090178474        3.63758854811324        5.50335191886171     
   4.14751126473412        3.52134114423375        1.51515347548972     
   3.75485699201466        2.97303120959081        5.44210584160470     
   7.55785074486928        2.97985828242806        1.46615325501204     
   1.93417676049647        2.99902137339030        3.44898580071481     
   5.91010258275834        2.90259174033983        7.12487517866292     
   5.82518584532905        3.47616996070862        3.59704341959721     
   2.00610140790211        3.42690372728413        7.54024831067505     
   7.59531989370929        1.30341612949662        3.68988530441590     
   3.70517843449162        1.32500980128037        7.62127076311091     
  0.255646846956234        5.23070819556353        3.24188988220613     
   4.19266533620540        5.23868516931694        7.18397523236677     
   3.59454163062456        5.18704159575332        3.64683662538034     
   7.54475832546972        5.15253039430402        7.46141794455022     
  0.275650619981167        1.26964108071473        7.33520709605228     
   4.16744796958781        1.32467957270551        3.11752577249946     
==================================================
     Total energy (eV)
--------------------------------------------------
  -279.691035040414     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.183611446897103       0.381646453735636       0.306256948973301     
  0.377296027842170      -0.138537399332075      -1.988452775447609E-002
 -7.401097782369966E-002 -0.101959080072860       0.524309750293315     
 -2.110333193053064E-002 -0.219911765988271       0.526669986190287     
 -0.162287081745766      -0.528656133987427      -0.176948020022591     
  7.997248334345140E-002 -0.146634236365666       0.318933275600936     
  3.802024384332332E-002  0.242146387664217       0.480058914853452     
  0.287593783994066       0.610285286576144      -6.175260196686529E-002
 -0.450293194054753       0.321455165364729      -0.473353276618224     
 -0.914025979747931       8.931311439540939E-003  5.661854665458609E-002
   1.17682926929248       0.508847577353279       3.505950863662737E-002
 -0.663041651795946      -0.324365119161919       0.467072013028025     
  0.288219557492299      -0.716503179642836      -0.921427997662670     
 -0.370290353582090       0.884562182125994      -0.252436347773135     
  4.245277354164573E-002 -0.219193015894102       5.124710030652203E-002
  0.389380285903635      -0.980330289891903       0.243632303774051     
  7.742377315326728E-002 -0.132513790788786       0.526548732128825     
 -0.180364903962625      -9.154760728822152E-002 -1.853363189917950E-002
  0.346556200990288      -0.101572958693831       0.254367766008368     
 -0.573299384917945      -4.033281849051444E-002 -8.537934070515427E-002
 -0.449616282373967       0.152912328049160      -0.418904049436000     
  8.293032926678873E-002  0.867483049202962      -0.761544079977143     
 -5.938819014125114E-003 -4.221040940153803E-002  0.387393964675012     
 -9.085670078743008E-002 -6.547331074731189E-002 -0.538524468853619     
 -5.063100250951602E-002 -0.569221665048265      -0.304230718973345     
 -0.446984498858855      -5.669798772820978E-002 -0.103162762902850     
  3.955076699343918E-002  0.151640585882142      -0.181903701791585     
  0.577467916010701       7.543790639551581E-002 -5.872107279559090E-002
 -0.203781338433745       2.653579569305018E-002 -0.674531935751707     
 -0.153333168192321       0.263034469399091       7.335567274944797E-002
  0.718536428055494       0.255441111618878       0.291345487543675     
 -0.431114696152926       0.525590951438294       0.438064419263485     
  0.208613703703919      -0.701453076217867      -0.290218437010226     
 -2.089729953659396E-002 -0.373294637353939       4.254119579545129E-002
 -0.285316626879152       0.228273476025917       6.659447734652944E-002
  0.136156828367476      -0.113655374682305      -0.397952908460127     
  0.242129190007891       0.621351617914467       0.281232372663238     
  0.485796992375960      -0.385408990198824       0.176876030958021     
  0.424245117091612       0.377450814097708      -0.578710234032675     
 -0.297926481016980      -0.467569518667191       0.774374074938581     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -8.99813024305339       -4.10043476511316       -2.55909025406113     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.30266463466275       -5.65665247574906        5.51580551259250     
**************************************************
     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
--------------------------------------------------
  1.182846418149190E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.84920148128334      -7.049751042523845E-002 -0.106198527874534     
 -2.058736530232159E-012   7.82998717553078       2.880408713792717E-002
  1.950751454560286E-013  2.526148225302251E-013   7.83551694219900     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.78656533209631        1.19440785452104        5.27738421807706     
   1.82491608036812        1.37668472467543        1.48300143968012     
   6.02664721121668        5.13994099292878        5.42792295768506     
   2.10283934121147        5.18852333586148        1.55780649400256     
   2.06585935259272        5.33223753278103        5.60132461514222     
   5.98759409417312        5.15490988089087        1.46518472849982     
   1.86602639858526        1.27045535166868        5.26055540593476     
   5.80231856505301        1.19342534942113        1.35759860901485     
   3.96102224560251        7.14591658451064        3.45324671212472     
  8.220735904972915E-002   7.16030454380079        7.47440562187327     
   7.81777265727728        7.09384985933044        3.40460546558877     
   4.01126747785207        7.20386735824000        7.38533149313610     
   3.89929711251227        3.27587815036727        3.50759146995484     
  2.150164189415742E-002   3.21005655295431        7.44807190386285     
   7.81452447674069        3.24724103226401        3.42770349907500     
   3.95512589911086        3.28775965335298        7.37956792322727     
   3.67676690637822        7.43200300956346        5.40531658434335     
   7.66277695271023        7.35408555660716        1.46081754732375     
  0.225785852725934        7.00547813200196        5.47926889947371     
   4.32407450314024        6.91968395446951        1.52237143766063     
   5.92347617394672        6.87315585480188        3.76039437547869     
   2.02656010935007        6.82384343581869        7.72284820787445     
   1.98957937326680        7.40464703803335        3.19928904199645     
   5.96697317816253        7.39449713590392        7.22193383585302     
  0.194400920078167        3.62798393148206        5.49244489944698     
   4.14952718142571        3.50522309348924        1.53599888058094     
   3.74939975357715        2.97327579273699        5.46848739573607     
   7.57462219131789        2.98630921567797        1.46000999259289     
   1.91932525110867        3.00216642148473        3.45413773451849     
   5.89635739215399        2.89360183943927        7.14349217879284     
   5.83372073681210        3.50582584546840        3.58992399940469     
   2.00667333041865        3.41309809177633        7.56096725327321     
   7.61427146196185        1.29007037556806        3.70340639831692     
   3.69970690424198        1.32534588685119        7.61298272610347     
  0.246344582192518        5.22605013012265        3.26590449451352     
   4.19772596130531        5.25869666818784        7.18521097138792     
   3.58644487352932        5.21194489757595        3.66357157750534     
   7.55853468648275        5.12854415791239        7.44634542000560     
  0.267594253261525        1.28203092756332        7.32587103460473     
   4.15979115632870        1.33452874135981        3.13158777348960     
==================================================
     Total energy (eV)
--------------------------------------------------
  -279.707298818314     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.153060737135769       0.321069820088020       0.276246855818042     
  0.455153460661601      -0.194535295571044       9.240616868287271E-002
 -5.542886035727077E-002 -8.214743597119430E-002  0.521378571076591     
 -7.471673113737639E-003 -0.201214373356147       0.618729273763449     
 -0.196903778512947      -0.550429852123037      -0.175597684938416     
  7.049770910050882E-002 -0.143866744704721       0.276388874778057     
  1.563907259637702E-002  0.255032283162345       0.509332598038292     
  0.183818119940250       0.570531792283220      -4.674658198568975E-002
 -0.521657488017378       0.507289222668678      -0.194123085435523     
 -0.780950239173861      -8.547988501049802E-003 -0.315668565331497     
   1.31120707181168       0.491112559621026       8.994653259544677E-002
 -0.743931934708780      -9.735240211842437E-002  0.460208147575650     
  6.267716025353352E-002 -0.399155008390003      -0.527198400612083     
 -0.391501398755016        1.03940443212688      -0.614620166480436     
  8.567935570266884E-002 -0.482568429935942       0.216917652527546     
  0.151605431808314       -1.00351168957292       0.413801251119216     
  0.276990571170766      -0.162662060741063       0.308841963605453     
 -9.374810573249018E-002 -0.161304053591556       0.310765727424578     
  0.286646801254457      -6.886036988267789E-002  0.256401689363037     
 -0.477174670155087       0.133946350522374      -0.101061594057691     
 -0.704403193453064       0.252352531491431      -0.398072266139130     
  7.269340080838399E-002  0.807014055036996      -0.678981549638164     
 -0.162954594517527      -1.885938187916989E-002  0.249850460295448     
 -0.239660692510383       2.022897718793802E-002 -0.534833183619342     
 -0.133813043658854      -0.598560824357184      -0.121877864941409     
 -0.411112771015148       8.841129496310419E-002 -0.326299838800412     
  9.334805771328357E-002  0.241722613731975      -0.643792785306108     
  0.460881942724504       1.040154999697353E-002  0.153610223762747     
  0.142843359624565       4.984660834875355E-002 -0.724547892788911     
  0.157551584859802       0.299403342330618       3.458469906342632E-002
  0.567998171115893       9.708839041452126E-002  0.303866841165118     
 -0.431666517061857       0.589257611056833       0.405032319639488     
  6.004321092573440E-002 -0.465144906717922      -0.396608435366387     
  6.309654932307715E-002 -0.403986539040038       0.137237395935770     
 -0.160611871232709       0.366494052302193      -0.145971487357121     
  0.118417649732122      -0.529566802431629      -0.355083104739734     
  0.320571888792667       7.368873432154023E-002  0.195128536842150     
  0.449554424353881      -2.311075296760515E-002  0.340143013103391     
  0.392488826726735      -2.578023858146499E-002 -0.560583208192544     
 -0.142911267395117      -0.604172527781325       0.686788128117981     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -10.9688889565024       -4.16949584766282       -2.41837578934622     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.03890994188078       -5.34201202480470        5.67828680090242     
**************************************************
     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
--------------------------------------------------
  1.182846418149190E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.81896530022699      -4.456986763803675E-002 -3.989610699842053E-003
 -2.086387198461606E-012   7.87546230025282      -3.155290736073123E-002
  4.453444155753478E-013  4.862186132343719E-013   7.82679028175877     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.83474705818587        1.21873488663548        5.35983586701346     
   1.96249074888624        1.28909819250424        1.53772049980176     
   5.90997456497811        5.16294781002937        5.52449627761518     
   2.20525884493150        5.20749155755439        1.44464001095394     
   2.10137762260694        5.23079200322953        5.45583455250589     
   5.90614796537728        5.28513701991913        1.66816226819638     
   1.82676211121255        1.26518426414635        5.35049743025154     
   5.86080585876128        1.21870838166432        1.44144505428768     
   3.94153363952793        7.24112876947312        3.44917078667638     
  6.276157501686995E-002   7.13659712860156        7.42153427009109     
  3.661473254901007E-002   7.14995144493212        3.45843998871023     
   3.93681407380817        7.26806788271713        7.36083429311155     
   3.89376905191949        3.20977336383895        3.50441861255834     
  4.429374726134225E-002   3.23137237443073        7.43975263535431     
  8.922899639191023E-003   3.29321839912579        3.49655003055720     
   3.91263349274860        3.28019176667003        7.39273198628837     
   3.67958104367312        7.39160509747937        5.41906277747006     
   7.61079910108757        7.33194593331775        1.55783303302101     
  0.263176803440569        7.02577823795352        5.45992116359453     
   4.27161721476981        7.03450429459209        1.51002698141434     
   5.86805333294082        6.92027729319997        3.74230211582545     
   2.01361374607870        6.97409375287276        7.60555359870951     
   1.99247210138987        7.46066467903859        3.26486388456954     
   5.90705877499540        7.36590701558894        7.15438206395783     
  0.233291325304383        3.40150330498794        5.46928389884205     
   4.13575836724441        3.45753689258199        1.54151045033461     
   3.66473683548467        3.09284781976724        5.39517381972087     
   7.59792047918518        3.02239914767690        1.57559866634501     
   1.99157214853474        3.03869247709821        3.14927691699766     
   5.91522363732492        2.94563552570107        7.14930159627722     
   5.87078744184737        3.37835994395598        3.79656871495799     
   1.95701671467712        3.54011178621559        7.64524596067869     
   7.67695941154639        1.24666275020413        3.75555821068135     
   3.74536774839064        1.33136009392138        7.67441358846484     
  0.358794885263155        5.23771013543818        3.27704131554012     
   4.14766155347101        5.18951644779865        7.34366597149133     
   3.72139337333057        5.18960214605079        3.71056076169772     
   7.56221478714138        5.16528050911100        7.63630632842064     
  0.368500374269827        1.26765515570538        7.36890095447668     
   4.18612514222516        1.26961838893088        3.26136907276802     
==================================================
     Total energy (eV)
--------------------------------------------------
  -279.769119124325     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -5.239547599032286E-002  0.119774409093459       0.105297173979215     
 -0.366191284851450      -0.116663490646573      -0.464855596237255     
  0.196769485323811       4.985513402716171E-002  0.285339119833626     
 -0.251921718097162       0.300701039929306        1.16809725559891     
 -0.583546543609122       4.856848330571786E-002  0.310835600454258     
  0.266959059250901      -0.726524106812379      -0.146333195794104     
  0.198495464965500       7.484677401805231E-002  0.139427996938637     
  8.416347672577443E-002  0.434394170738848      -0.228132634140039     
 -0.189403861598873       -1.33722303411071       0.494815473253761     
 -0.483569376567288       0.870077671471808      -0.101309401749335     
  5.991514586519428E-002  0.830458189123118       0.945520739333915     
  0.483701035953792      -0.968956562897503       0.460093342653398     
  0.847318117912944       0.724381059670558       -1.05428297751335     
 -0.681143810226283       0.359559199246231       1.531616499815160E-002
  0.387192757658152      -0.616086239100158       4.233753682035725E-002
  0.682619984633059       -1.15530721356259       0.187737539154139     
  7.293917113192929E-003  0.180428961773285      -7.564624655821285E-002
  2.077617859827990E-002 -3.310797774825229E-002 -0.571596278207685     
  8.702807222943366E-002 -0.309414193938429      -0.165680709256282     
 -0.627261278297279       0.162556315599987      -7.388818636959406E-002
  0.595700516201545       1.230680594397850E-002 -0.104462016358472     
 -0.218729038455615      -8.632683876848390E-002  7.646984397913541E-002
 -4.979355010120981E-002 -0.149767067624452      -0.112572077326147     
  0.120204239583755       0.190449620128932      -6.337961277780674E-002
  0.392958091036007       0.344463511710016       1.906172862659499E-002
  0.303599140259484      -2.820340317791017E-002  9.906302856080381E-003
 -0.271938885662531      -0.344062003867736        1.18425106827569     
 -0.143185673161733      -2.972876300595688E-002 -0.402463938344174     
 -0.604902335471455       0.200733302694780       0.667607031368902     
 -0.391199820136837       0.108400625902030       0.128772235897377     
  0.155817348764524       0.290636501275624      -0.229057962211596     
  0.308941834317317      -0.363958527920587      -0.422846946586427     
 -6.897924155897123E-002 -5.942427686183063E-002 -0.338881992874121     
 -1.220695505045332E-003 -0.238151465667855      -0.374331817610478     
 -0.390516703526053      -0.356971696359700       6.127826623318891E-002
  6.218255321235323E-002   1.14306980747917      -0.616203542457584     
  0.251620100122247       0.434380509339479      -0.512323815186596     
  0.176766841805850      -0.243310368718773      -0.263893395413322     
 -0.253641871362248      -5.486175220709579E-002 -0.212478778590516     
 -6.358498342449721E-002  0.334614781199584       0.230211089152029     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -5.95318583890447       -10.2577723668237        6.13653688428962     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.01780386260846        5.71076712515006       -4.94666345609496     
**************************************************
     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
--------------------------------------------------
  1.182846418149190E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.81628869453956      -4.087775213932113E-002 -5.631465912772960E-003
 -2.074330137187029E-012   7.87951213880177      -3.451641590581988E-002
  5.321970305552810E-013  5.212460220152551E-013   7.83018160913335     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.83279685639452        1.21666037247638        5.35288304028934     
   1.96018013250857        1.30119994289288        1.54287168251342     
   5.91029471067109        5.15742337983151        5.52855294189588     
   2.20409468490493        5.21002552607816        1.44019746381820     
   2.09785508012005        5.23699311294528        5.45710222101297     
   5.90081133581422        5.28870762850830        1.65622827416935     
   1.82954706211875        1.27117069716120        5.35764329994566     
   5.85727564922435        1.21965390052543        1.43643995643639     
   3.94638254659534        7.25519978438260        3.44915426097225     
  6.603720069502084E-002   7.14115135481886        7.42671219846229     
  3.652821306132219E-002   7.14672074424519        3.45826397287156     
   3.93159042009411        7.27310950036630        7.36862872892619     
   3.88515985360486        3.21935051037172        3.51252909295675     
  4.445359696064621E-002   3.23286821010203        7.43030762401183     
  1.358928234948960E-002   3.29671291012526        3.50944958984385     
   3.91276535221064        3.26927347188876        7.38828005436625     
   3.69843333850463        7.39456706398799        5.41372720770519     
   7.61639762360852        7.36527428569466        1.56416671061831     
  0.262223455880348        7.03015872786026        5.44606318623544     
   4.28465483548121        7.04586410152364        1.50400233168425     
   5.85678796920321        6.93314955607705        3.70580142290997     
   2.02279781094898        6.94294714892913        7.60319599193991     
   1.98782793387944        7.47495040412018        3.26700656972753     
   5.89273970929752        7.39935401565159        7.16327401303992     
  0.226098713215708        3.39288887817772        5.49407533230790     
   4.13117636529605        3.46111943681572        1.53323507828835     
   3.66406532034395        3.10074410041862        5.39896330227895     
   7.58035414782340        3.03560429325105        1.56124099736830     
   1.99319355422260        3.05578816415882        3.16224150926843     
   5.91635793166441        2.94433562171229        7.16626035345114     
   5.86471718551372        3.37017128394368        3.78557261322328     
   1.95710801695771        3.53207023601327        7.65164963303325     
   7.66110706167567        1.27530356158444        3.75053015054666     
   3.71625302935084        1.34187972236609        7.65067138111228     
  0.361621335051764        5.24317910966108        3.26695178644758     
   4.14382004023456        5.20402603035370        7.32772943783559     
   3.71522089073844        5.20096529049026        3.71005150820074     
   7.56539333035181        5.17764387127484        7.62624220830914     
  0.367662788101158        1.26617914556091        7.39129353785570     
   4.19773533485783        1.27575814349129        3.25830102007312     
==================================================
     Total energy (eV)
--------------------------------------------------
  -279.721539298069     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -5.263240704306459E-002  0.144865238022021       0.144052807821591     
 -0.398722915535255      -9.843545450569584E-002 -0.423761802754280     
  0.142880413177476       0.148873638156997       0.191915265547573     
 -0.225756746128615       0.219529296479141        1.19752824940553     
 -0.527779283189441       7.065917590797181E-002  0.333124294030014     
  0.317074441482569      -0.789704933485180      -0.140892607706243     
  0.163115214811607      -4.842455422211006E-003  0.138652574250560     
  0.147282526011272       0.527474400122133      -0.203618021363646     
 -0.424359123395454       -1.42244179010915       0.329820070483351     
 -0.553385505439354       0.945596072672547      -0.157760644768956     
  3.406017082078920E-002   1.14194500998297       0.819294357106328     
  0.597938054415929      -0.918172580951935       0.218800333873023     
   1.12932122646604       0.688791737722986       -1.32547233294454     
 -0.655105113105109       0.292069279108704       0.601148173280556     
  0.150606220669295      -0.602099869242902      -0.411074648495510     
  0.652683991769654      -0.557064604555561       0.341620291771707     
 -9.078917220274366E-002  0.231993567459175       2.253961080849359E-002
  7.212750229769808E-002 -0.185644943289673      -0.745517022285584     
  3.492769186386311E-002 -0.279365230411201       9.513267071337554E-002
 -0.780495872397811       0.194434186035086      -3.194788680473497E-003
  0.835231628751858      -0.120716554850195       0.129118274379727     
 -0.454251413281093       0.102080860237101      -4.653339414268238E-003
  6.988099817829874E-002 -0.132856225437050      -8.761186423799661E-002
  0.367302444121180       8.384780033891379E-002 -7.852946590651277E-002
  0.440985766008945       0.421758306551549      -0.448130707890210     
  0.247156228211701      -4.262041540842330E-002  0.111782456759442     
 -0.292368407071697      -0.365900135401570        1.15107245850427     
 -1.026275251654621E-004  3.951212207709197E-002 -5.474793857464931E-002
 -0.740200287021456       0.112715740133132       0.628878042994778     
 -0.503254993500558       7.672889940531434E-002 -2.791722032836961E-002
  0.220854565423840       0.435807649121265      -9.572469030475482E-002
  0.314049567764397      -0.328987051442546      -0.447412704345596     
  6.967969379674048E-002 -0.361667440399257      -0.277300345586433     
  5.325573200460548E-003 -0.493821802485299      -0.285669663248623     
 -0.408726084162889      -0.393613179722634       0.132198080251276     
  8.795316012405657E-002  0.820357382095492      -0.540589282341602     
  0.272123274889251       0.385253585083579      -0.524212142512658     
  0.112985531422612      -0.325104340081019      -0.252245556168289     
 -0.178807987982237      -4.175141733418334E-002 -0.341925386672073     
 -0.204045560520858       0.379938594280736       0.280742773661249     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -4.25356290727667       -13.1290833663304        4.66859315639545     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.78657006365434        4.50359364885177       -5.21310979153816     
**************************************************
     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
--------------------------------------------------
  1.183103713096786E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.83431443098540       6.206380036465408E-002 -7.042956528761761E-002
 -2.150660819817617E-012   7.85956217287286      -3.124753711781540E-002
  4.328878505576686E-013  3.440958058951551E-013   7.82695512756626     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.90982450464233        1.48961873302056        5.30256203443992     
   1.91389127418840        1.39714047333418        1.34306648229732     
   6.08871030648696        5.35823761906912        5.36902077419458     
   2.18236815598242        5.27358264830825        1.44999897531978     
   2.13063059901330        5.32289915024347        5.40943949449595     
   5.98913843815480        5.33382093501099        1.52793515858158     
   1.96651882772912        1.34817984512152        5.17172482006791     
   5.93208003261668        1.42071804287479        1.37788568312531     
   4.03131101852688        7.32212145966671        3.34083263072571     
  0.140580971809108        7.22430770013428        7.26923830634919     
  8.930768209398492E-002   7.28583303106131        3.39209546667566     
   4.04036674672029        7.28926138321847        7.22405715032061     
   3.99283223963711        3.32744657232030        3.33943979644382     
  8.947309405042368E-002   3.29289165521986        7.30332994540670     
  8.697818586960396E-002   3.32225272658840        3.37487980684940     
   3.98021680200586        3.40641849952461        7.27530487377126     
   3.84563312539475        7.58421056560331        5.26421502595525     
   7.69215946239136        7.48996623574267        1.30393596038963     
  0.264335189647940        6.95640401221837        5.33328777700666     
   4.17856394579557        7.07202887462546        1.37840691551983     
   6.00414770613206        7.11526932517137        3.53188693487170     
   2.06537928367668        6.98170254029532        7.43858382034599     
   2.05781480167831        7.48663049126771        3.16166689997682     
   5.99570295530772        7.60523450452550        7.06318531990126     
  0.336279008550117        3.57276369651388        5.28471936939880     
   4.19605707431935        3.68434159839671        1.41387122763858     
   3.69832982874212        3.11431531114683        5.33634298979212     
   7.62209804882221        2.99365447665054        1.38470077423827     
   2.05741327105853        3.17997775974924        3.10091575588855     
   5.90068532302548        3.29429449247961        6.97736190160973     
   5.94909670289595        3.61707632669374        3.54658167001028     
   2.05532555804407        3.54669687328100        7.57174578244636     
   7.68937049493248        1.44273090354182        3.56314978632197     
   3.93069955111119        1.43225919130378        7.60693795135936     
  0.354842162832232        5.30802535429090        3.16146508194716     
   4.15782144427005        5.37084597361668        7.00080529177021     
   3.89311159795322        5.34412945865489        3.54364622414554     
   7.65974304180917        5.31163364234898        7.53973944894244     
  0.342206013785968        1.31089611484640        7.04032397517283     
   4.20463484365260        1.41419171107842        3.05024128054928     
==================================================
     Total energy (eV)
--------------------------------------------------
  -279.918323297727     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.235266772056936      -0.239886650809771      -7.819075254398453E-002
  0.355308791788958      -0.351330244439130      -0.119488887052370     
 -9.408596071777059E-002 -9.683613299971791E-003 -5.649008177742496E-002
 -0.215480773790019       0.576010452739413       0.409984781384277     
  9.656481087780579E-002 -0.215248323723027      -0.408371954315094     
  0.330233009409104       0.229919685715478      -3.084114524460180E-002
  2.323024082979132E-002  0.218627943325141       0.187206263982247     
 -0.532964370813585      -0.698240060502075      -0.515555139820637     
 -5.775987494956238E-002 -0.420980544766035      -0.592249873539143     
  -1.13906527852564      -0.115626008676105       0.628762225438428     
  0.352472952343988      -0.878540014470814      -0.943465511221662     
 -6.247954967088271E-002   1.06384752795998       0.735227247200195     
  0.246752896343362        1.08738310849517       0.505569642799768     
 -0.436160232833497       0.437200454986877      -3.051767425692621E-002
 -4.686974118967440E-002  0.572834545738758      -0.110392462009549     
  0.302943968424938      -0.836280438001086       0.175211062098625     
 -1.829367634313906E-002  4.528949845093473E-002  0.511145309712260     
  0.297836761958684       0.353218821359390       0.815727526280533     
  0.187473943541056       0.157187665428268      -8.074216376112768E-002
  0.136198787253398      -0.188454151065248      -0.212351363664253     
 -0.473090104365234       5.826005032766391E-002  2.222692482719654E-002
  0.303937252580511       0.273983992721721      -6.490397076100422E-002
 -4.779676949886908E-002  0.254515148525209      -1.348046882878147E-002
 -5.160954291356470E-002 -0.379575146109368      -0.271129813365796     
 -1.200590186569508E-002 -7.902544923764580E-002   1.05843688875436     
  0.126284701142901      -0.265429310085806      -0.356682890973908     
  0.158014305882033      -2.815915755830250E-003 -0.427370202078386     
  0.836926582480465        1.04281873156681      -0.574697445278061     
 -0.360768308116009      -0.348335923455903      -6.245593248614085E-002
  0.934262497053702      -0.281522913636410       3.926731232040722E-002
  0.247602015434393      -0.213234136225513       0.148892445967802     
 -0.585971344629186      -0.180826198347064      -0.203870406020392     
  0.165690218334450      -0.269595961041709       0.171094418892123     
 -0.465203774123973      -6.373185828873278E-002 -0.283317447831744     
 -0.328898014643103      -0.136380781350818      -0.144240425760979     
  0.189262662660725      -0.410163528255264      -0.206626994548668     
 -0.363670516126477      -7.973473534229131E-002  0.353401355093729     
  0.382470608178092       8.831889174976210E-002 -0.517568788238443     
  3.787293951820359E-002  0.410473360556885      -2.490210384549653E-002
 -0.164979223087763      -0.195856134696307       0.559034283016032     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.75925197793984       -13.9013594568381       -9.65101367553100     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.44254179023830        7.25022362305593        1.47891043556368     
**************************************************
     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
--------------------------------------------------
  1.183103713096786E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.83392104832426       6.082998407834513E-002 -6.824729155623797E-002
 -2.153356804695114E-012   7.85986235677599      -2.448048016363147E-002
  4.321786391887164E-013  3.491124098778247E-013   7.82952331791885     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.89701495441497        1.49077560046574        5.30359608598117     
   1.92437612174201        1.38907295485901        1.34734262124255     
   6.09378331085121        5.36832063099249        5.38609952332681     
   2.18678809015767        5.28000289142514        1.45010968148246     
   2.13250328316472        5.31879730936751        5.41291408935000     
   5.98213368049540        5.33512738690032        1.53715625073188     
   1.97402601384320        1.35512942418470        5.17116456277903     
   5.93307286529861        1.41517074854752        1.38957000658154     
   4.02554446338644        7.31893823685458        3.35529974628796     
  0.137070220465654        7.21930769414107        7.27604587683038     
  9.339471926348991E-002   7.28638931043541        3.39329707625822     
   4.04269577987792        7.28905726864720        7.23101115893194     
   3.99670589182158        3.32948514120833        3.34702293802876     
  9.351189517946308E-002   3.29810419013263        7.30121630797019     
  8.329835352087116E-002   3.33029419939429        3.36964091347192     
   3.97923560811308        3.40236548589052        7.27681487821067     
   3.82211861182909        7.60404437463713        5.29286344964623     
   7.66245204249397        7.48129456992749        1.30889386838028     
  0.268917171287086        6.97094960764504        5.35736508727903     
   4.20065283453650        7.08889330317443        1.38526167902061     
   6.00391564910609        7.10044747962393        3.52083323427342     
   2.06902390521003        7.01872611165667        7.44728103023153     
   2.06136461772055        7.47446824303959        3.15592180356210     
   5.98580640942878        7.60192540675183        7.07054913842923     
  0.326567715516835        3.57877389947818        5.29139472105830     
   4.19024716372191        3.66440714730367        1.40503792443439     
   3.68000267067876        3.12683025621024        5.32684080364242     
   7.62785661717801        2.97498003031272        1.37146576687232     
   2.05536544654729        3.17564558530753        3.10153493346956     
   5.91457926035326        3.28076809764328        6.96857091572520     
   5.94477708658163        3.62303796570139        3.56467975362475     
   2.04619474378831        3.56546309822295        7.59146736799633     
   7.68186836902675        1.43052497429188        3.57147341651841     
   3.92373802978128        1.43327023048755        7.59714541089695     
  0.368389712773937        5.29444418466780        3.16590813514553     
   4.17091444069507        5.34161596793367        7.01125484939360     
   3.90562179223680        5.34063734663842        3.56341078078801     
   7.65791575532185        5.31902371330465        7.56558045151964     
  0.377429706651077        1.31443985038272        7.03387861164062     
   4.20624633445104        1.41043147342285        3.04711050682507     
==================================================
     Total energy (eV)
--------------------------------------------------
  -279.928412686564     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.159726315393269      -0.265349743535967      -0.104934011755215     
  0.322131456431189      -0.286362124327704      -0.176457281249283     
 -9.629132887844538E-002 -5.769562975195935E-002 -0.124902834178983     
 -0.188137219385017       0.585768137103795       0.447471642484429     
  8.585691479070046E-002 -0.160154094212513      -0.384649090794713     
  0.309245240369005       0.208440029772892      -1.416041975806536E-002
 -0.111374610610159       0.209408441109919       0.140758687887975     
 -0.588775083877840      -0.708713454230939      -0.573052955403091     
  0.142035665899420      -0.348109882023503      -0.598364692030150     
  -1.02779033231387       0.242726443370931       0.789733307386694     
  0.184226514224170      -0.979036961308449      -0.764746129704311     
 -0.169323496394808       0.923991532498621       0.860059423206801     
  6.863178207471861E-002  0.990055399553621       0.276806264323670     
 -0.463089049958068       0.268664016953087       2.666535864991651E-002
  1.333862271686537E-002  0.208335302415833       3.159861277890784E-003
  0.333916249223580      -0.975414071784736       0.110184089571841     
  0.131096694344387      -0.148608324383830       9.985510421484758E-002
  0.451672779912924       0.341907578622000       0.858979406441321     
  0.178041339033162       2.619870064531145E-002 -0.509268586421309     
  2.671291468372133E-002 -0.275814012169917      -0.155384823120140     
 -0.440446036519451       7.752419350506155E-002  0.169069442353886     
  0.238553218546328       2.130771940762129E-002  3.798695211736833E-002
 -0.122641064535920       0.261583355985356       1.188882758095666E-002
  0.158116229401906      -0.349452755454633      -0.341312959477465     
  3.419678281031730E-002 -4.603174805539210E-002  0.907820493174385     
  0.212208420986555      -0.152355034333224      -0.159757053574760     
  0.237347540034953      -1.611254860131558E-002 -0.174920369272788     
  0.841945909970517        1.13721943983151      -0.350647453631685     
 -0.325323629337340      -0.331638776188400      -5.551803916393185E-002
  0.713051731323828      -0.239596238742262       9.200451050294109E-002
  0.329473795017205      -0.255536060393991       6.071681052122273E-002
 -0.414150653501614      -0.243648671686033      -0.361563292585041     
  0.200289110421546      -2.153353199321750E-002  0.102106003503250     
 -0.412325479484821      -0.135951889338681      -0.259069024640021     
 -0.363455358013462       8.919055399588621E-002 -0.145030373491612     
  9.457009293851180E-002  0.219374298185316      -0.189503290421639     
 -0.427082812085339      -2.676304167728679E-002  0.282215399645823     
  0.397811723602491      -4.099487954196281E-002 -0.593501646030538     
 -0.167172331255538       0.384673523227065       8.603110958490558E-002
 -0.221944797950082      -0.122342377233098       0.680839303973942     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.314038909433605       -15.1062076412581       -12.7949523324392     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.87186616844224        5.75497568909776       0.444168710650188     
**************************************************
     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
--------------------------------------------------
  1.183103713096786E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.85052880527428       6.560164860318224E-003 -0.148403033091552     
 -3.836096951914193E-012   7.82946136077067       7.910142922132298E-003
 -1.562074483863101E-012  2.854944210845138E-013   7.80147181790097     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.27137055823531        1.89638747811201        4.19997245693331     
   1.50471354487029        1.98283418043365       0.405223428898184     
   5.48031112822656        5.84182866380727        4.28699614107861     
   1.47783444142592        5.71520549187220       0.519671132929540     
   1.51079180109293        5.73659617541526        4.45760626354627     
   5.49119853880911        5.77798523153236       0.486677402193652     
   1.32053868327079        1.85157962267950        4.33181742356397     
   5.32524765585022        1.85799858417006       0.268510541058506     
   3.37979537036684        7.71657176986947        2.31526204108519     
   7.28193451854252        7.78433240469025        6.14109642260262     
   7.32919111491298        7.79190083804278        2.24972649744363     
   3.34004284011503        7.73542202048781        6.27692465364364     
   3.39527120676700        3.79545734606391        2.33244452277913     
   7.23566032266728        3.86543053622591        6.15624963069022     
   7.31214037307231        3.89798441349856        2.30120901446876     
   3.37296894723729        3.78369092328047        6.20331535869181     
   3.15321017262754       0.269317121020226        4.31081834475319     
   7.10409859233145       7.018851538971228E-002  0.299070799948847     
   7.45995023687581        7.59864448893093        4.21994463032547     
   3.54152708754697        7.37676274405758       0.393533622854512     
   5.36132075034757        7.51565142365878        2.38300751345913     
   1.40641533486378        7.50981693314694        6.41191085397378     
   1.38494716316019       0.177444734960151        2.22396484911375     
   5.30958940853665       0.141407054296616        6.01225888383396     
   7.39400669954931        4.17028337959284        4.23341830495546     
   3.56854502015715        4.06137596613196       0.364620564707356     
   3.03291299032553        3.65034068803513        4.27411360485240     
   6.97387707878550        3.72259498609426       0.304005599698330     
   1.43299192219721        3.80058369534643        2.15877269466916     
   5.27421335677436        3.57701188924664        6.06109312452610     
   5.33584087170083        4.00915300836337        2.61685433253393     
   1.35152811252033        3.95109445184680        6.50378570026949     
   7.24529355166380        1.95279253967022        2.47964828105081     
   3.20715469217286        1.87279510884634        6.57318160830041     
   7.48221234630581        5.81078247857539        2.03996744022309     
   3.45758858279952        5.74034130077488        5.96203575802168     
   3.11661350493121        5.76689095694070        2.56256101353250     
   7.05913042912460        5.82037997389297        6.41302404435425     
   7.38056669427222        1.89544015526830        5.90668481519870     
   3.59264263033311        1.82037408108778        2.09158717232316     
==================================================
     Total energy (eV)
--------------------------------------------------
  -279.708850836985     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  3.225017386366516E-002 -0.256956710155466      -0.203066884090472     
 -0.964831392787911      -0.330676592858713       0.369066802325043     
 -0.514384060034069       0.218910512035817       0.233088501308265     
  9.550502121594222E-002  0.481626013220000      -0.371515669658699     
 -0.351501382744490       0.379417650962614      -0.353215998416723     
 -0.634352916049207       4.973999648309101E-002 -0.254804052652682     
 -7.169247594257253E-002  4.534755462482790E-002 -0.216326914318995     
  7.777174135672363E-002 -4.821459556479613E-002  3.710813655223386E-002
 -0.446473714815547      -0.106498799602341       0.802309879425678     
  7.095235083422743E-002 -0.474122946285336       0.912974105145108     
 -0.252882707143814      -0.147046896307834       0.125857943011306     
  0.543300780083557      -0.354898061583985      -0.651281769260660     
 -0.258165090382976       0.754383039585779       6.507963093028102E-002
  0.234050283113305      -0.178685698839371       0.473566099083778     
 -0.175353229772783      -0.663531220778648      -0.645280944041201     
 -0.717109715543983        1.01210313846055       0.709119282893930     
  0.444787562219901      -0.489490283287281      -0.278801368073517     
  6.487983670437029E-002  0.504628646817954      -0.127518339544332     
  7.193592847462665E-002 -0.322848571940468      -0.474804743312277     
 -0.129080469240106       0.319690793073232      -7.991150226791909E-002
 -0.272735316368885       0.178968282011959       0.491537561872569     
 -0.370552749864652       0.234214634021481       0.275462662296695     
  0.904948648420347      -7.404689102401822E-002 -0.277956986467113     
 -9.520471060433824E-002 -0.111474738033079      -3.720069940507913E-002
  0.459106426126292      -0.142940789732903       4.604402494573907E-002
  9.417943722559022E-002 -9.841998484608211E-002  0.275001176145983     
  0.413041055787479      -0.543951224331402       0.105045945241463     
  0.423247101782352      -0.400144517372905       0.593444883852152     
 -0.387290577886831      -0.703314723127525      -0.161429313758804     
  0.389090902691587       0.116598178423452      -0.557867954835287     
  1.255585382830507E-002 -3.879657383740687E-002 -0.244157280345280     
  0.268215773495100       7.685140042942362E-002 -5.969540480593317E-002
 -0.523101894742231      -0.509200591804123       0.128724766823073     
  0.116762678947959      -0.666143885915694      -0.360489032636332     
  2.025149628159562E-002  0.729448833139910       0.163761247346753     
  0.538908167740930       0.511791838537539      -0.116260982967066     
  0.403729767492944       0.268344186599091       0.123709192620369     
  8.710794860356662E-002 -3.176170924884271E-002 -0.418899137212482     
  0.307321282191671       0.260804853208248       0.153187286362330     
  9.576722921222568E-002  0.556205009496623      -0.202113716512442     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   6.45822668666546        2.65009996890427        12.5833973678460     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.553229271739163       -2.25018931738549        7.91808824871251     
**************************************************
     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
--------------------------------------------------
  1.183103713096786E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.84837099793064       4.687846446033133E-003 -0.141903900548943     
 -3.834961428014949E-012   7.82731100433931       8.301873803606920E-003
 -1.561719159345770E-012  2.893471203000699E-013   7.80394054963735     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.26407848177490        1.89811283537628        4.20357059409474     
   1.50622055136774        1.97658054826616       0.403553148816176     
   5.47235124908932        5.84215918971324        4.28971647285561     
   1.47508488214848        5.70667484181484       0.519613001679355     
   1.50773280086257        5.73426365587299        4.46193377572991     
   5.49152808192622        5.77534922350473       0.494512321054574     
   1.31287186421952        1.85143550645187        4.34485070214892     
   5.32650463771466        1.86449845235891       0.275536212273415     
   3.38193271739284        7.71653820529754        2.31816056092238     
   7.28411891442563        7.78740842643522        6.15371404991091     
   7.33638104479997        7.78892677544297        2.25531574360349     
   3.33637379774495        7.73448790875378        6.29477427017231     
   3.39662247551173        3.79830312678047        2.33506699723546     
   7.23494113166629        3.87268454356521        6.16649182180487     
   7.30339901575018        3.89685513519452        2.30525968804043     
   3.36395768233743        3.77656362644622        6.20728901182775     
   3.15162040151963       0.278810921063363        4.33507711224931     
   7.09435743717115       7.771641258528927E-002  0.306486215798997     
   7.46439811777274        7.59299574502030        4.22311198717976     
   3.54681252829513        7.37813513377758       0.368259666355330     
   5.35297835988025        7.50268413148747        2.37683716066075     
   1.38212041104132        7.51862206694208        6.43338528115349     
   1.39477244459704       0.200350639024181        2.22440437056867     
   5.29838632281804       0.164740537504709        6.00498519417018     
   7.38894619544625        4.16429412827522        4.25586787459593     
   3.56884673461612        4.05286714250273       0.359098700096709     
   3.05097074690752        3.63482976504493        4.28773034960880     
   6.96892817488445        3.71566781560414       0.277528585490278     
   1.40919235636441        3.81098153708663        2.15823930424271     
   5.29215177774400        3.59287179131786        6.06532105107246     
   5.31157580627185        4.00196276776191        2.62030472362127     
   1.35976458685493        3.94071356334681        6.49823841792712     
   7.22543494513304        1.92351276354397        2.48028641665128     
   3.20064863359317        1.87969367220510        6.60118283054238     
   7.44939410821775        5.82295225858918        2.05209657851810     
   3.43843799455744        5.72674172090140        5.96845060809395     
   3.12269468774306        5.74592247412363        2.55419908243394     
   7.03451719184771        5.80817368015443        6.39586924844886     
   7.39682061572805        1.88111309934049        5.92066938337679     
   3.59590554948044        1.82138915395840        2.08858646759264     
==================================================
     Total energy (eV)
--------------------------------------------------
  -279.635480829013     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  4.414106634451506E-002 -0.233052719145480      -0.196970087175347     
  -1.05764742899857      -0.277704130583889       0.481888660563149     
 -0.500089439393688       0.218618402428071       0.231598466253692     
  0.109953733673085       0.491550615708213      -0.335209544873565     
 -0.328872180142142       0.373458746977850      -0.398087864778257     
 -0.697377991955315       3.827809753226215E-002 -0.303689799220584     
 -3.434942917472759E-002  7.471381328512378E-002 -0.323688192882159     
  4.645799669132003E-002 -7.312150122929828E-002  2.458169429403045E-002
 -0.458343644297055      -0.156267653761691       0.691982446111075     
 -0.286135684873138      -0.660143303989152       0.752476038258906     
 -0.492007109964662      -0.117407897082657       0.144403756590491     
  0.411613980926475      -0.265411003390187       -1.07794196027496     
 -0.627474271915150       0.487953385412842       2.402888567370819E-002
  0.296274498560294      -0.551542236940624       0.256072150002976     
 -0.321370555667661      -0.816789718831980      -0.556650166823631     
 -0.217171765893428        1.10528415575854       0.799345821704394     
  0.392969682320417      -0.564557667134252      -0.543127237083581     
  0.102308238989775       0.401157602880431      -0.184881364663680     
  7.083635494854675E-002 -0.318143741272267      -0.337167908513596     
 -0.139513988668559       0.245497944426397       0.649485514307789     
 -5.499156389404820E-002  0.232009628668905       0.533096979389149     
  9.012544695018165E-003  0.136396438531692       0.265688287412297     
  0.743797192767456      -0.226458872983443      -0.256904776627863     
  7.170903857617704E-002 -0.218251591713447       4.814766502068218E-002
  0.456798681408470      -0.162256972939659      -0.453091670926797     
  6.543514992127072E-002 -3.602759596673472E-002  0.463864414285543     
  0.279573631059073      -0.522225034350159      -0.190052519238157     
  0.499897524261475      -0.320434367959819        1.24896417903495     
 -3.152498319675112E-002 -0.740593061882632      -0.119088140998732     
 -0.136392429121495       1.116608630304010E-002 -0.589633821826688     
  0.388726415503886      -1.430192123477145E-002 -0.241128271340652     
  0.155830289716694       0.151303142025718      -1.812559811531687E-002
 -0.488882134588058       0.105033955987616       0.131209692639320     
  0.229515324613099      -0.871037186590271      -0.497380387885887     
  0.205218667845132       0.327500071381365       9.752412095103576E-002
  0.548268190721536       0.721442611491650      -0.138066147554435     
  0.308436603102976       0.676875986639697       0.167229381896545     
  0.147818120644365       0.284808362198488      -0.269446933939293     
  0.229958970542877       0.586075118302455       0.175934698704687     
  6.755865119646559E-002  0.486480816886791      -0.154937185594347     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   8.34850877076297        4.63062320055559        14.0470781953793     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.100597305631330       -4.58777211569493        8.17459060857561     
**************************************************
     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
--------------------------------------------------
  1.183103713096786E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.84574000833954       3.226122597184233E-003 -0.134837826478682     
 -3.834017903648187E-012   7.82556423774516       9.135713794189922E-003
 -1.572113294296147E-012  2.906225285978215E-013   7.80702328924163     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.25690228480561        1.89993869826654        4.20812152023788     
   1.50466008017920        1.96992875151820       0.403827052614205     
   5.46222626655497        5.84372761394560        4.29369844353189     
   1.47232271408977        5.69940893285873       0.519674309307958     
   1.50415686559198        5.73354515044998        4.46617834334571     
   5.48887512232251        5.77340222959140       0.501993244182813     
   1.30457611763992        1.85169446654283        4.35765330598254     
   5.32855542633404        1.87087712702139       0.282125122428557     
   3.38326017358669        7.71617041460171        2.32348413950696     
   7.28433756541749        7.79015548571173        6.16913165948899     
   7.34207808869282        7.78532500465924        2.26220811469453     
   3.33473093658308        7.73279483643967        6.31185717849688     
   3.39505126901695        3.80323493474787        2.33902337357179     
   7.23463140500742        3.87962098721203        6.17848831384158     
   7.29378241802393        3.89429239470090        2.30860201677531     
   3.35275856262544        3.77259273737878        6.21515472976328     
   3.15402538211172       0.277224719698054        4.35165092472390     
   7.08659861428749       9.166683352896163E-002  0.313428023349196     
   7.47014510301885        7.58287233483319        4.22262756754426     
   3.54944794676308        7.38213663527146       0.350906411225074     
   5.34289160497721        7.49261814777374        2.38054297525438     
   1.35796067767903        7.52978312580844        6.46229430350907     
   1.41549367430147       0.218956082399771        2.21883661322585     
   5.28731527905099       0.182287378817083        5.99832763335411     
   7.38953369155747        4.15692412079118        4.27379646405395     
   3.57000544478511        4.04407075346543       0.359352747476506     
   3.07425646638977        3.61241406167609        4.30171753925135     
   6.96998137834556        3.70425102152855       0.270259414408029     
   1.38292310286391        3.80819210837137        2.15463988713748     
   5.30701862487999        3.61030675648360        6.06041293729782     
   5.29288355565963        3.99362766819893        2.62021593658812     
   1.37100819405567        3.93587909092872        6.49225941829049     
   7.19704602511372        1.89580223472388        2.48336993140862     
   3.19755587398019        1.87446543092171        6.62123296335745     
   7.42152356887227        5.84290390286462        2.06793553647710     
   3.42735609420289        5.72463122514067        5.97266539375921     
   3.13242238286262        5.73475923823769        2.54812097890607     
   7.00984154289235        5.79974557371708        6.37623632532340     
   7.41586267816297        1.87603281314800        5.93801232746853     
   3.60013100882901        1.83041384546164        2.08113906819033     
==================================================
     Total energy (eV)
--------------------------------------------------
  -279.571525282896     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  4.216768589950621E-002 -0.203605688968947      -0.202701713781395     
  -1.10496407381906      -0.239855621808818       0.524160573135600     
 -0.460082647674465       0.178549055137666       0.226871560408609     
  0.115524801232094       0.500687138913588      -0.285819129746086     
 -0.307344985213206       0.367730975756525      -0.424497010963976     
 -0.709814730033718       2.358862206231813E-002 -0.339681690701741     
  2.722921268251151E-002  7.433939453074528E-002 -0.433632939685189     
 -5.118799219988159E-005 -8.382302428794533E-002  1.361859005879624E-002
 -0.391419389786920      -4.886624836609652E-002  0.595291051735864     
 -0.626939210647309      -0.741312694144313       0.499051565928225     
 -0.580987757618654       2.151276032821762E-003  0.131256601561348     
  0.252597943451016      -0.172451757229967       -1.52124246978552     
 -0.872743532720323       0.196809194339965       3.796817866798326E-003
  0.339592967722544      -0.830917853971077       6.405963063765981E-002
 -0.472851565310845      -0.850969136356865      -0.409899884157297     
  0.281734782186077        1.09995374655554       0.831690618916187     
  0.293347758458385      -0.560734978796466      -0.666429976064683     
  0.112673130285800       0.280783477751576      -0.219867365678876     
  8.703793701508650E-002 -0.267072004691618      -7.110561067838493E-002
 -0.108699570682727       0.137637611261671        1.21626696256243     
  0.146743386192887       0.271053619361303       0.519892173200520     
  0.424154375228369       1.800518653570308E-002  0.231279662510559     
  0.361900334576786      -0.346196082213352      -0.205986902121813     
  0.244475694562315      -0.294434283109608       0.139984421827473     
  0.450898765705489      -0.172468594770597      -0.758413732549461     
  3.506908768278345E-002  4.156447395886129E-002  0.524372814883271     
  0.128306562566485      -0.448564955797063      -0.427492908790714     
  0.524564050091671      -0.192740865828583        1.51481215855519     
  0.325285749706247      -0.683479156109149      -5.428825301760748E-002
 -0.531249263905200      -7.617149942334027E-002 -0.535050959495732     
  0.687634710582396       5.219589072741805E-002 -0.221174101125322     
 -1.152460242273371E-002  0.211352405495758       4.158129013324481E-002
 -0.406457725345702       0.611636679665449       0.152853729742255     
  0.290561231648161      -0.758194436701166      -0.582440406957217     
  0.369175451886742      -0.237246859472330      -3.562452029463499E-003
  0.520545191719976       0.683896312606575      -0.135076875283908     
  0.163372614758367       0.868381409808951       0.219008424574232     
  0.200833490068158       0.555510183115443      -7.468845032689064E-002
  0.130114073185319       0.706561084648635       0.197225793497475     
  3.061102864435712E-002  0.327866606756178      -7.971712709234399E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   10.1428734057094        7.21800417341086        15.0774271661498     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.13688943057462       -5.22376709154677        8.25920257897660     
**************************************************
     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
--------------------------------------------------
  1.156720948222149E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.84813165688225      -1.158886026827988E-002 -5.512766505090050E-002
 -3.828899102297232E-012   7.79736718899123       4.681906490976290E-002
 -1.712407277329150E-012 -1.079321105444569E-013   7.86562749354948     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.48862413577659        2.21226867522421        3.76608233018682     
   1.51569303690401        2.26931477474761       3.379427282103797E-002
   5.60819599619805        6.14676612249926        4.13112215505197     
   1.62608610965673        6.07349150956182       0.204823887187398     
   1.73176063792508        6.13018051410302        4.13171162646991     
   5.57574979762027        6.13256868939453       0.192928338371683     
   1.57237753886911        2.24514049508818        3.94822547714392     
   5.47931967421773        2.22971249621335        7.71279071234532     
   3.48264172523220       0.240301630635699        2.00690364121130     
   7.43632505525760       0.250632014776069        5.95029977091407     
   7.41219828665410       0.246955417007429        2.05237925808906     
   3.56658517975448       0.256661089403518        5.93705843610393     
   3.57316764077784        4.12131728231488        2.03258860115164     
   7.42552144694852        4.12755951916724        5.99609045719405     
   7.46767880110216        4.16076604842333        2.07079641202371     
   3.51584839969667        4.17653436981059        6.01847279497582     
   3.32193456504043       0.517410518536826        3.95206033661708     
   7.14725331862911       0.423607703555494       1.659644986595121E-002
   7.56488600323750       5.910946196609337E-002   4.01966351030973     
   3.76257887115428        7.76166499883719       0.109784715956405     
   5.50865467406860        7.77208206956004        2.32359960227546     
   1.60009771432907        7.74385246485130        6.17450378790937     
   1.58282169981215       0.523111211275284        1.84779143048171     
   5.45724618133991       0.539989689618018        5.70056173053676     
   7.74492624094205        4.39388524206623        4.09914963307080     
   3.57675267146446        4.45958897756459       9.451440454522020E-002
   3.32652538150755        4.02496702816375        4.05903308761296     
   7.21964509982946        3.95977183814830       8.199131368933375E-002
   1.63556031470983        3.93045473075514        1.92391590452468     
   5.52472823643329        3.86972950691627        5.73149361626594     
   5.50997733520248        4.35631396936546        2.24205845591284     
   1.55377484393150        4.43068011503060        6.19421645751054     
   7.29073226205120        2.20165873503933        2.16035717156782     
   3.25900919241757        2.19773644681093        6.21404789542675     
   7.60301621404985        6.13603537498102        1.88431911091252     
   3.88208127599973        6.21406429837643        5.68759704639549     
   3.31114408933977        6.10018401664560        2.26845431866451     
   7.13559085663469        6.10366582895939        6.15194885407315     
   7.72401512405726        2.13412333532953        5.78344903727181     
   3.85912515120034        2.20903340546690        1.85527321251455     
==================================================
     Total energy (eV)
--------------------------------------------------
  -279.616677708487     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.355442050147759      -8.101402248838095E-002  0.796571177079109     
 -0.337859545156658      -0.195757923630419       0.167059005288241     
  0.355313778393935      -0.562412307595130      -0.631700149583811     
 -0.147027183825721       0.280702192353217       7.050819569672021E-002
 -0.503781942120532      -9.767284528341524E-002  0.124584264842700     
 -8.090370304315421E-002 -0.246459638175567       0.212442056529419     
 -0.292919516452630       7.036819896577066E-002  0.102145004360399     
 -0.364211480415140      -0.239744554055653       0.410626241278875     
   1.55253035296826       0.171452957507341       0.105160755487910     
  0.269217312691612      -0.697983222168734      -2.855193751740287E-002
  0.835736416657574       0.332679687648239      -0.729349651902201     
 -0.944592225307527       0.768908737446722       0.364529301199719     
 -0.338798622393220        1.11658227694266       0.865678207846002     
  0.874577058909335       0.534271162958934      -0.423820172937579     
  0.284400125448908       0.223290173230095       0.125212557024786     
  0.559914072801958       8.000690692116055E-002 -0.874215500663638     
  2.664063476892626E-002 -2.131644815534601E-002  0.485088499514987     
  0.342212205630152      -8.204167068196606E-003  0.779979965553299     
  0.552159234498969      -2.993594194283255E-002 -0.679683586838132     
 -0.261165089961371       0.394612907051575      -0.433522802185584     
 -0.922472900373102       0.367732535776871      -0.295552380745092     
 -0.500770714750581       9.415299823121490E-002  0.236538596444189     
 -0.695136486126672      -8.854847512701797E-002 -0.123143010883509     
  0.891012890006827       0.307606389542471       2.284909337322068E-002
 -0.377509070777601      -0.339665756075950       -1.31611934825964     
  0.726535906202197      -0.239603761965194      -3.653199067686834E-002
  0.179081465866908      -0.344000579813671      -0.433348646333463     
  0.212170141515312       9.061996347979084E-002  0.280781132127457     
 -0.869901648007873      -8.317887852252977E-002 -0.192770703613476     
 -0.839087856900938      -2.774238702945621E-002  0.177040057371577     
  0.176440388875866       0.174248813580557       0.120395434099508     
  3.074256807860884E-002  4.440002874518475E-003  0.291485491374494     
  5.991511324125653E-002  6.685005899857967E-002  0.231681932805671     
  0.141534209381653       0.426682555365480       4.703930549207123E-002
  0.492479750877389      -0.680818403005917      -0.223906692703235     
 -0.754363132111268       -1.83668640573028       0.651836699032783     
 -8.078078893178071E-002 -4.718673028660995E-002 -0.102772660264026     
  0.101953538044478      -0.410463320202217       0.249877779650412     
  0.169459856511790        1.27648344327656       7.656036175901464E-002
 -0.168156621868152      -0.495442160944988      -0.476534648818143     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.340636592406582        11.9495160778244       -5.64472116368550     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.844428997740021       -2.94505307142232       -4.73115014763742     
**************************************************
     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
--------------------------------------------------
  1.156720948222149E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.84833500546804      -1.175360190047321E-002 -5.718622832423314E-002
 -3.833897714795187E-012   7.79851874398343       6.133843878036196E-002
 -1.712496151787522E-012 -1.211356910015141E-013   7.86628205260283     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.48000397153243        2.21330477980592        3.76196450318725     
   1.51795687024266        2.27338068000626       3.375600657118082E-002
   5.61198075805936        6.14803977959450        4.13591204369015     
   1.62417949433943        6.06588228286739       0.223963238650637     
   1.73629446862507        6.13907602197093        4.13905591215654     
   5.57525206056669        6.13772574774658       0.207288302103587     
   1.58340895593908        2.25008591601701        3.94726176405912     
   5.48177359795608        2.23211475905622        7.71644924038471     
   3.48159378899630       0.243060600213403        2.00068462147298     
   7.44401157829572       0.258113028452770        5.96165261944449     
   7.41991255429202       0.255868505320633        2.05121052739550     
   3.55686509582450       0.253543678370515        5.93558970617817     
   3.57586035113441        4.13192896130749        2.04150964821909     
   7.42257809253523        4.12622728631676        5.99170822801065     
   7.46318909384009        4.16440160807440        2.08139779761678     
   3.52308172198311        4.17758979970466        6.01998842037973     
   3.30186972719038       0.538035612041423        3.95719285988360     
   7.13912353834938       0.416667747965035       2.584296951420125E-002
   7.57552663687898       5.113168239754211E-002   4.01956490744515     
   3.78017226347586        7.78274965647880       9.571642350458771E-002
   5.50681550017527        7.76107399129686        2.33817187907677     
   1.59795526708344        7.74348572208027        6.18049570382184     
   1.57767548862903       0.535144638694706        1.85219694843074     
   5.45840254099208       0.534561526480424        5.69804444706733     
   7.73666269932424        4.37075020080199        4.07256254793628     
   3.59682293929258        4.47192964776713       9.416661231231412E-002
   3.34273112582261        4.02832342547756        4.07132641618919     
   7.20369907325840        3.99008780569031       6.829354844560960E-002
   1.63856125058985        3.92199849087463        1.93605264514835     
   5.50247794112318        3.86131443544264        5.73457942313555     
   5.52423467834618        4.36029138818258        2.24897377898686     
   1.54604291092246        4.41619088491967        6.19838216362019     
   7.28358192746563        2.19007501822793        2.15002682005811     
   3.26819358972256        2.19141895951277        6.22210575882143     
   7.61662846540874        6.12299164009860        1.91381713558368     
   3.88255065223480        6.21891081226792        5.66484461135740     
   3.32121113587426        6.08494370071263        2.27628936676156     
   7.15864917298661        6.11871089906043        6.16572410760105     
   7.71923615476201        2.14933881432183        5.78889871966702     
   3.87176008326609        2.17895227003440        1.84145353283065     
==================================================
     Total energy (eV)
--------------------------------------------------
  -279.671639323151     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.319375226023196      -0.128635272403299       0.828233984022644     
 -0.310420398634335      -0.144080284820083       0.175618979984569     
  0.484694953572816      -0.543194916643280      -0.596285133263521     
 -0.172224446178993       0.249082621040287      -1.570018090005066E-002
 -0.588514522215936      -0.161895878268503       0.119122828974375     
  8.830194615027792E-004 -0.243570778263411       0.173787833576777     
 -0.408768516821952       0.127701225566556       0.141400993952752     
 -0.372839311692800      -0.240236973042821       0.383464083453906     
   1.60321206932467      -2.720366596014001E-002  0.125725336069764     
  8.367716626123306E-002 -0.698318025633591      -0.371496251803234     
  0.604294637890146      -0.146686882750893      -0.585716951156201     
 -0.576832612343156       0.888059121650440       0.228623357564766     
 -0.170329817356821       0.519995573594346       0.719726632557886     
  0.704150848649912       0.697053174171202      -0.512525523660363     
  0.468572893330657      -3.267226542757652E-002 -0.176587370451115     
  0.373247244235456       3.200137348479302E-002 -0.786464623133420     
  0.146541387632228      -0.180974678101002       0.240641268746266     
  0.407056247309231       2.477142072774979E-002  0.694332072992094     
  0.514096738305775       7.742987587095199E-002 -0.573700810757962     
 -0.374478532751934       0.251482004703440      -1.389198719652104E-002
 -0.802402830859538       0.418621742853783      -0.339112914961310     
 -0.422987359439722       9.162230909595559E-002  0.357099204441770     
 -0.597137832799686      -0.153963136530747      -0.190715796982417     
  0.800030105026061       0.310210692583596       1.483854749906282E-002
 -0.315621306438279      -0.250548215276146      -0.837135063199052     
  0.609153708335903      -0.255492284792894       3.032956899846504E-003
  8.800143733164305E-002 -0.387992309851578      -0.564828103658555     
  0.270387572010774      -6.168550089652022E-004  0.520880631805952     
 -0.843619908762398      -6.796970281168919E-002 -0.257288931485555     
 -0.401899434518834       6.819597978400889E-002  0.162226989549797     
 -0.116475273502688       0.136658518376048       0.117509554282045     
  0.137259623415270       7.233440713591591E-002  0.292555449585934     
  3.455015808933489E-002  0.379016923428460       0.198532891380380     
  7.197538474363041E-002  0.548820206550555       5.168049870786846E-002
  0.497065424219858      -0.279228612350871      -0.275498921725418     
 -0.880728863900621       -1.84123320572739       0.796583633538854     
 -0.144313919863276       0.290850320306885      -0.108367755847708     
 -5.072896412245415E-004 -0.587420061020725       0.187201294878358     
  0.184422692543509        1.00934126709849       8.200416810021935E-002
 -0.250079379985085       0.181321835872537      -0.398965860273676     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.59801036142423        9.97397698263760       -8.32886128520019     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.230103259782812       -5.60252816909641       -4.29727353197306     
**************************************************
     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
--------------------------------------------------
  1.156720948222149E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.84264561784742      -0.100955346482800      -0.131047222217369     
 -4.309950644990368E-012   7.78018704876970       0.117496529530448     
 -1.456835658181074E-012  8.031010481639222E-014   7.90218547632922     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.64776624272749        2.77813869187190        3.53197732063978     
   1.70279525210143        2.79619136849829        7.46248541271082     
   5.77496305008326        6.60872253778269        3.71440448086704     
   1.91780573094397        6.76140870030324        7.61521590449691     
   1.91835796272159        6.75450915081859        3.66356472420284     
   5.73945563092929        6.70304477527614        7.69302636001736     
   1.71018325003619        2.84388688679590        3.53083456999861     
   5.61265150491013        2.67012657095785        7.56336309399014     
   3.73897647934506       0.834674943909083        1.63586306911557     
   7.65749617889636       0.781069430009766        5.45022418251923     
   7.68976995541182       0.820247006494167        1.51138281417530     
   3.70451690703927       0.850247187086842        5.58605566270718     
   3.69844593833442        4.74181976374067        1.67586944861232     
   7.67005466164861        4.65083941639846        5.58770869885813     
   7.64227218955909        4.67738307568969        1.63224410420399     
   3.72286470380845        4.69493928246866        5.63089087618648     
   3.54114816870560        1.06484485461999        3.60467483697539     
   7.50369525541448        1.08890952979489        7.45525693278465     
   7.68588978397942       0.472798634986115        3.51137801545657     
   3.74445541219202       0.735296051185825        7.58942760193608     
   5.69143990690799       0.586564827396950        1.50405426581193     
   1.73084057789943       0.607723735728884        5.65468908901000     
   1.77003569979361        1.13222923976714        1.50861438579906     
   5.64376924284540        1.03144840214042        5.45661516116502     
   7.78379637244642        4.98030741186770        3.60545253471334     
   3.90068339529893        4.97260429792086        7.59361979051139     
   3.54813001389306        4.55404612703202        3.69029391537169     
   7.38928205853017        4.36994170039715        7.53822607734817     
   1.76809768037174        4.44023710701138        1.49823938376496     
   5.67837198784996        4.41946731304475        5.45517866447977     
   5.69516911112938        4.97362416356403        1.89517919498018     
   1.73487322608818        5.07940004228973        5.83783504032308     
   7.44458547032836        2.70296881192159        1.82836976687343     
   3.46691306083932        2.79592888412953        5.83280672934427     
  7.026680134269740E-002   6.67769103494795        1.45411815404939     
   3.87600836691915        6.70399299774214        5.36061147515907     
   3.48701173605521        6.69500675392811        1.91410646162136     
   7.34859100931847        6.62523804734862        5.85247673836245     
  7.200202987608269E-003   2.83727738567184        5.39957284110966     
   4.17278995673112        2.81948496598090        1.58504869161627     
==================================================
     Total energy (eV)
--------------------------------------------------
  -279.716970281199     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -6.810500992950392E-003 -4.293325098452574E-002  0.464955224044525     
 -0.350257978740457       8.754815310716314E-002  0.515017977522540     
 -0.132088919218375       0.171176967495843       0.100764986650898     
 -0.449247135148886      -0.349411466097992       0.421929991399938     
 -0.871637613201943      -0.185875632492547       0.762949534824641     
  5.267133157791847E-002 -0.318176409758121      -0.189565631297895     
  0.126577688060163      -0.153780174920058       0.152900169265881     
  9.149184468584846E-002  0.304382997083875      -0.485843594425763     
  7.648517730161079E-002   1.02805260328431       0.141343016125200     
  -1.02583040706813      -0.199190998441291       0.831610235861060     
 -0.794209458456836       -1.33364324137398       0.181814672798350     
  0.136659256943799       1.566036646120662E-002 -0.677905353037440     
   1.05585159824164      -0.194715318272132       0.103963762195443     
  -1.19112992613549       0.951450041590024      -3.614026058794822E-002
  4.164237920601301E-002 -0.162116464032061      -0.777691823132956     
  0.153565221673412        1.25851165183050       0.173446518563023     
  0.226555948928156       0.108894928427288       5.483704059758689E-002
  0.482707195138878      -0.225075766728456      -0.248314699239524     
  0.262802324509618       0.266533833675111      -0.503861894993248     
  0.150541821044343      -0.308175358244933      -0.691775323873487     
  0.281765845545269      -0.196462378796069       0.727830804436215     
  0.275504442509245       0.161608268162735       5.659900003580386E-002
  0.340224129953491       0.167382743522611       0.150656810195734     
  0.417013083441825       0.166924383251825      -0.127343694506754     
  0.326809430057212      -0.267919093657267      -3.709954248476328E-002
 -0.105998118359299      -7.983084492321862E-002  0.318469561834072     
 -0.236272674010879      -0.112224931546335      -0.657503827018502     
  0.469576669723636       0.235463505432957       0.261717663962661     
 -0.191231886218065       6.744901916170182E-002  6.290121209719426E-002
 -0.100719048934146       5.946968015836231E-002 -0.248529417439271     
 -9.627430264723222E-002  1.040305943556216E-002 -0.262853785716071     
  0.573491339046966      -0.519784541123573      -1.197304459640015E-002
 -7.811659692607009E-002  0.688565246062520       0.338921799453162     
 -2.121161181795454E-002 -0.238382661979239      -0.101228967336638     
  0.109220109219401       0.784244975006059      -2.619951244383087E-002
  0.204341149658769      -0.546047174843450       0.390287247430309     
  0.121184130098462      -0.392874592972562      -0.498953175203830     
  0.216340800069206      -0.248496000183081      -7.918640047174472E-002
  0.491483845108956      -0.161449093943962      -0.317030076084363     
  -1.02793605926006      -0.278783235232793      -0.241806915275597     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.524160124765567        4.26006506933090       -19.0039378212344     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   13.3323634684777       -4.29429729993544        1.76786973058834     
**************************************************
     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
--------------------------------------------------
  1.156720948222149E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.84452418199904      -9.988600441081763E-002 -0.130039479067523     
 -4.072469610552938E-012   7.78061131925183       0.104591156264106     
 -1.497528146866689E-012  8.934222201995368E-014   7.89988682121749     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.64829950578398        2.77951680765856        3.53649828929872     
   1.70990603431435        2.78815026834207        7.45992000712860     
   5.77525324599975        6.60537978909590        3.69459767774083     
   1.92194099333643        6.76867725465396        7.59388948839019     
   1.91197889691469        6.75392613308180        3.63834235643522     
   5.73730939674812        6.70209406426052        7.68192201064056     
   1.71806290909645        2.85578017386384        3.52469958107401     
   5.61604097828060        2.67576962002148        7.55892143796646     
   3.73886303803017       0.841320184493628        1.64111179935642     
   7.65791218731486       0.787871224468448        5.45258372778397     
   7.68748559961070       0.823841246460961        1.50376068208527     
   3.71301264597123       0.844988746684939        5.57832217389915     
   3.70402947676712        4.74419901325555        1.66008495002649     
   7.66487482273597        4.65027273999826        5.58015928861463     
   7.64919974650890        4.68220226391765        1.62883992088468     
   3.72323106258692        4.70323300652432        5.61364927302229     
   3.54014354170399        1.07561106139449        3.63466517315432     
   7.53516965542330        1.08121352621630        7.46500003286045     
   7.70617989729952       0.486995012474453        3.50780592492683     
   3.76423437106402       0.744844003654813        7.58129132759025     
   5.67672582029022       0.572095145237610        1.50112383807250     
   1.74884558670987       0.595245544427522        5.63646081695205     
   1.73710022326627        1.12367313138715        1.48633991628500     
   5.66765943770546        1.02909619736773        5.42369419868786     
   7.79283593607562        4.99266142321878        3.59180698014146     
   3.90235442762026        4.98050177652767        7.55708872486586     
   3.55195034293620        4.57382980118684        3.69318331416455     
   7.40362711010076        4.36795887628228        7.49707690591634     
   1.75832181110870        4.44303776910960        1.50734840631400     
   5.66784275606141        4.43105309799868        5.45093069503470     
   5.68170389959966        4.98906186472631        1.86838384211290     
   1.73860272676385        5.09583446457189        5.80542044793020     
   7.46288089374201        2.70178233035335        1.82773094342716     
   3.44465226449248        2.79592345393462        5.82331289913860     
  0.101941265018159        6.71195919007900        1.40973849191632     
   3.87303045112567        6.69247133668007        5.35868238595743     
   3.48598146200653        6.72206888426506        1.90667391843940     
   7.36042893467024        6.63123781235375        5.83419645774525     
  2.560407764221385E-002   2.83611883117390        5.37547231109394     
   4.17634799250152        2.79864330854314        1.56656466563957     
==================================================
     Total energy (eV)
--------------------------------------------------
  -279.679519333120     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  1.686528777175271E-002 -1.755039435053979E-002  0.333627161958338     
 -0.354758521600021       0.170388959729696       0.515934460177494     
 -0.104719345900324       0.254120749888050       0.155627088273632     
 -0.404673642709699      -0.356798878865015       0.395749286967096     
 -0.893350158364238      -0.166393341394260       0.829253720971012     
  0.106163969687978      -0.342862387931905      -0.236385080313356     
  0.114365931736739      -0.199961680899981       0.170757227997764     
  0.121899735710380       0.263008039741071      -0.516611899248082     
 -0.173164832623556        1.00003672418061       3.737123492823649E-002
 -0.529962092194531      -0.391709896765317       0.626238217015027     
 -0.918004594288209       -1.38348427018224       0.418377293504032     
  9.417461474656574E-002  8.437773541126406E-002 -0.421063055359629     
  0.802701654335790      -5.604102735979397E-002  0.152271816968631     
 -0.823768117962875        1.08481432076256      -0.299166269057397     
 -4.909431218585308E-002  0.105401910018767       -1.02269498514727     
 -3.368103403679651E-002   1.02288714815250       0.350125679527284     
  0.229112164820649       0.102890723410362      -0.568704982496420     
  0.193021011620890      -4.245435478678847E-002 -0.577876940426857     
  0.141254539312908       0.183307435721338      -0.502825707392375     
  0.104017010044036      -0.322955307744377      -0.543927122994982     
  0.564063323609025      -0.120619254689180       0.776432186719650     
  5.848186663715879E-003  0.232055499137931       0.142025673165707     
   1.07045967680004       0.247068949884680       0.259305356479265     
  0.135450875489746       0.208615116537970       2.579266103193666E-003
  0.182172326106860      -0.291070165604671      -7.184723852812858E-002
 -0.140059927803006      -0.129496178539129       0.663608738945272     
 -0.196514152605424      -0.207608432516662       -1.02891267778341     
  0.438852511547215       0.186441882083098       0.720906594527812     
  5.592050475813132E-002  8.217042500305419E-002 -2.041768864300910E-002
  9.691291642935504E-002 -4.593994093136784E-002 -0.311694834416126     
  0.196271681798518      -6.799873801194493E-002 -0.277741785739772     
  0.383713688172615      -0.597373275749790       3.029886984947726E-002
 -0.281258663553302       0.874792706998711       0.336547790882748     
  0.178705488492206      -0.189495726162877      -0.175222920860830     
 -0.189257897524681       0.166951251881942       0.210588132906178     
  0.339216502438635      -0.256546047045194       0.295452832990883     
  0.144246784284348      -0.859744084009462      -0.547570632126549     
  9.465960582376146E-002 -0.291275625273326      -2.559756816045375E-002
  0.356124513988139      -5.960022283943020E-002 -0.203618355648747     
  -1.05468604025764       0.122748368444882      -7.636508154063294E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.01035555354944        2.19207737665405       -15.7287924960796     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   13.8914549551478       -4.50267530497414       0.285424122161467     
**************************************************
     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
--------------------------------------------------
  1.156720948222149E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.78365716696565      -0.128529907480487      -6.080384303175490E-002
 -3.811305829158814E-012   7.86475422007792      -0.256216827330578     
 -1.303747401366635E-012  1.348298437849080E-014   7.81779705543225     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.76827611719945        2.77330224927900        3.28495295659124     
   1.84040574285681        2.89931138210077        7.28194258353367     
   5.73356077909620        6.80405343847911        3.23932394440689     
   1.85495529722862        6.78480849399660        7.14482398804980     
   1.90418912927166        6.84172130167649        3.40267598797064     
   5.71658554774021        6.79902888871214        7.07498813919926     
   1.79864031943588        2.84140911697031        3.34891836589857     
   5.73640535684120        2.90172544935492        7.21494353424636     
   3.78355072046561       0.828212850690147        1.43882511929611     
   7.67828991128952       0.820387927898165        5.29278903993974     
   7.68846223311403       0.866335644730361        1.41173855226134     
   3.80362363317548       0.860584565190632        5.40607027000424     
   3.79575691901895        4.80966754310153        1.36471831932555     
   7.64619653283945        4.78219474672416        5.26536309727241     
   7.68947337025244        4.74086392815856        1.34041897662925     
   3.76336114707471        4.74805950549909        5.25681223872252     
   3.64779323537351        1.03590203394102        3.35664332828085     
   7.37343195539171       0.861291427528363        7.23566808732078     
  1.105109554619599E-002  0.811777508207968        3.38999485052960     
   3.92231333038204       0.579546030589926        7.33369518431253     
   5.80482391547721       0.710472519301687        1.69122004920321     
   1.83225395890703       0.807066641593352        5.58814344667683     
   1.91467205302799        1.24210401408598        1.30723858969035     
   5.71088174516771        1.02165979142453        5.05645910790116     
   7.38825549084965        4.81910853143340        3.34690564793172     
   3.53872178648544        5.05771488028979        7.20208017622714     
   3.99367670966997        4.53745747594902        3.36449127415032     
  5.622213588234512E-002   4.81966108158614        7.31528688240819     
   1.89180351441470        4.65382390911486        1.60244574932841     
   5.75385543362703        4.67195338810732        5.58504952144167     
   5.76321767889449        4.99554042787597        1.14294046985578     
   1.81346572193623        5.00914256288249        5.03271282345048     
   7.48177748100319        2.82708889977759        1.36599221740097     
   3.64601984774142        2.83306644637172        5.62161421271484     
  0.128381897581234        6.86407195181344        1.30880285574901     
   3.92407056311979        6.73107104898390        5.06193682617820     
   3.68407615424025        6.78358047654874        1.53316132574836     
   7.51221681015738        6.71192974935954        5.29580743634505     
  6.884797700950167E-002   2.91219142843232        5.18686184814682     
   4.00769565813358        2.81266350168583        1.19899334425200     
==================================================
     Total energy (eV)
--------------------------------------------------
  -279.496468604808     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.170862354555746       6.307008957794684E-002 -2.960257178745105E-002
 -0.196340020900465       0.142725400073271       0.104801330382776     
  9.956834510523928E-002 -0.296894424136717      -0.335938308186060     
 -0.392668030244727       0.331336030034379       0.186572329679897     
 -0.337851678762421      -3.157429765852966E-002 -0.764583048701851     
  0.192685165555907      -0.499304208756469       0.426531945707670     
  0.361207860965413       0.142015294984884       0.142631570169867     
  0.112027231240675      -0.500346290186274       0.303329375137020     
   1.15456061486806        1.19791654475809       0.309640019999503     
 -0.542592230242164       0.244839401724575       0.546926114402275     
  0.611626862126491       -1.15305088533877      -0.725627748125609     
 -0.348706853479974       0.256009077340440      -0.900963565531370     
  0.564837216264514      -0.313604080070638      -5.050214682882125E-002
  0.525237102790126      -0.900010363484851      -0.292976961556667     
  0.152958575395584        1.52334002706380       0.810470853668916     
  0.520723636495034       0.875556160508738       0.649613066671349     
 -0.384315697182079       0.324375694631316        1.25545482828608     
  0.312852764973832       0.463537045514781       0.568401333116917     
  0.765798051763311       0.260157720452764       0.836765625188295     
  0.124396940035743       0.178570302817375       4.985474770104073E-002
  -1.33885088272973      -0.294112071514975      -0.290931815471288     
  0.124749996659246      -0.336966263990619       8.253492115000176E-002
  -1.32524024301746      -0.422897270968593      -0.284528366508001     
  0.389428989601112      -8.204304138201242E-002  0.369404001715123     
  3.450726729503942E-002  2.304320459761192E-002 -0.752522024654499     
  0.105538234268797      -0.344202309363283       0.530983285242895     
  0.125449411301080      -2.273026052511358E-002 -0.872471432877183     
  0.639089494591934      -0.220261648894611       -1.00915399457924     
 -0.865573930140534      -9.616264634384784E-002  0.161839663915565     
  -1.06010470253835      -5.966793615210019E-002 -0.322184677546951     
 -0.418047418892291       9.786366108033481E-002 -0.132338220654228     
  0.202074491069515      -0.130301313786813       0.144718612745747     
 -1.783313620736495E-002 -0.575772177155426       0.287206600555592     
  6.039010813299969E-002 -0.231914925167973      -0.231932598150098     
  0.335310036159907      -3.222857187438238E-002 -0.311978193925504     
  0.129003253056398       0.118229571553849      -0.434508101092655     
 -0.373875323293532      -0.439829182142339       7.887194609424807E-002
  7.562067256167335E-002  0.433535899093242      -0.192676373118957     
 -8.553552807336143E-002  0.122681141293931       0.250558434677844     
  0.145090475118401       0.192579447170848      -0.173064146495163     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   18.7613528226996       0.612549980974984        13.1464654999047     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.10102003486265        15.5869259163090       -2.88162272364874     
**************************************************
     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
--------------------------------------------------
  1.135930994019065E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.78294777823845      -0.137020016446922      -6.529460607005742E-002
 -3.812130895531376E-012   7.86524358748427      -0.245702682938535     
 -1.299314727844211E-012  2.236651091294832E-014   7.81145481220366     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.77117888428847        2.76414947585508        3.28949034188252     
   1.83382976296734        2.89270346421046        7.28002525264172     
   5.73272618714276        6.79267504255783        3.23611021514060     
   1.85965561967907        6.79376769259883        7.13657130587266     
   1.90891722934883        6.84393750886649        3.41223773183397     
   5.71469513271651        6.79121984171001        7.07586820486449     
   1.80403729047648        2.84858279235418        3.35447006701620     
   5.73949065818729        2.89120526917476        7.21728647797189     
   3.78166130955431       0.835355302613032        1.42975000479430     
   7.68708144934913       0.814575730441131        5.28787806211133     
   7.69174863643891       0.859944389890896        1.40265483783038     
   3.81516046933311       0.856062533728987        5.39074611994715     
   3.80245696529036        4.80136040508862        1.36333131835343     
   7.64849233346551        4.76919197958116        5.25505492352018     
   7.68939786262971        4.73944349605271        1.34483952498242     
   3.76073498607553        4.74252124578644        5.26132647275257     
   3.65132400798092        1.01850323807187        3.35719381863792     
   7.37117119214960       0.858753834245066        7.23618294618734     
  6.381147536038809E-003  0.791364489820634        3.39375643389626     
   3.93578674001553       0.563183898795155        7.31764556594242     
   5.80949356569751       0.707795649543119        1.65485963586676     
   1.83297431842203       0.813706316510304        5.57917523973116     
   1.91776955814227        1.22358195981470        1.30318238993437     
   5.70584794946584        1.00800349880066        5.07162817299743     
   7.36103772204717        4.78687216908729        3.36184247232248     
   3.52662777095202        5.05055895932324        7.19536351924524     
   4.02139557312919        4.53502196653470        3.36309155289147     
  7.134026675564180E-002   4.79701137307979        7.29880881073457     
   1.91625717694430        4.66838526014488        1.60460520167479     
   5.74224257535282        4.65722940021257        5.62703547258000     
   5.75315906177369        4.98980334782810        1.13464440532339     
   1.80725020926876        5.00187679054903        5.01903423087536     
   7.47258755456612        2.80249355110739        1.34718833391787     
   3.64161672408184        2.81435215200317        5.59409935107114     
  0.134495914490905        6.86129303128757        1.33771078367092     
   3.94834128435730        6.72864454213706        5.05264142645259     
   3.70084036856887        6.77847419715156        1.55443952045566     
   7.50087450103726        6.72290363784934        5.26441091314542     
  5.080473170914135E-002   2.90823088568808        5.18552989767407     
   4.01842240288990        2.82111465963618        1.19942667587801     
==================================================
     Total energy (eV)
--------------------------------------------------
  -279.510050475459     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.169992628790366      -1.824184786887304E-002 -5.305812889750146E-002
 -0.157247842599728       0.180087315570332       6.328227964136507E-002
  0.125774830905945      -0.238365074153334      -0.362936935825689     
 -0.419465902663196       0.258351568082428       0.265981352403810     
 -0.311692741579757      -7.108371408098544E-004 -0.852905272489891     
  0.256275970937325      -0.492572804495389       0.383180239220597     
  0.346148670986453       8.269727318159042E-002  0.118524478200170     
  0.137737034866552      -0.580067275626076       0.303711815074843     
   1.44242214158246       0.837719404534337       0.408320788432582     
 -0.846651917891262       0.199066380981721       0.537387042534600     
  0.551955148395162       -1.30848552417781      -0.498519399786312     
 -0.598683918943286       0.127499210358322      -0.737454083743226     
  0.623454081076575      -4.997005222775076E-002 -3.800555616632366E-004
  0.138668462634294      -0.635095570951560       0.104300188921993     
  0.159081604874594        1.16373965552164       0.534564126268727     
  0.688463283563694       0.797578801213664       0.448749383162387     
 -0.386481660609679       0.416121669924091        1.06340763142978     
  0.438290288678099       0.365508962166219       0.341391264707530     
  0.746108191947473       0.402251764758905       0.738536952984772     
 -2.452402572954418E-002  0.287146069224259       0.128052735552035     
  -1.41731302845352      -0.312416613668103      -0.125730378182833     
  0.243078603603675      -0.379080321612418       0.107332288062231     
  -1.37894145500038      -0.280499544982702      -0.285250413750279     
  0.686435586406470      -3.264422360198925E-003  0.221239856527561     
  7.290241189006365E-002  4.973133657788555E-002  -1.19636539641106     
  5.808201695396687E-002 -0.332212176975938       0.570455923728908     
  5.026835933492795E-002 -1.880146842772850E-002 -0.752477874934912     
  0.643739050258031      -6.440789452550323E-002 -0.562123869741295     
  -1.33240763819464      -0.200419087062587       0.262040872803695     
 -0.766579758079122       7.264510435026000E-002 -0.565992039936135     
 -7.310668606693752E-002  8.414035880226423E-002 -0.133134769804684     
  0.280650334802359      -0.111893131967435       0.115330774801099     
  0.116864069088019      -0.100951886659398       0.379982818105397     
 -2.542221287349372E-003  3.199909385437686E-002 -0.119367956686318     
  0.316046763995660      -8.085102167480607E-002 -0.412185144819379     
 -2.072968928032868E-002  1.563069521580914E-002 -0.352524492642033     
 -0.396262764115968      -0.285079986237390      -5.426717027718638E-002
  0.129788777381638      -6.988331882686324E-002 -5.374692529559966E-002
  2.072622290562535E-002  0.238860821291700       0.195165674386562     
  2.089515117267970E-002 -5.470044284455139E-002 -0.170601388874104     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   21.3687563345641        2.08081176892953        14.5512243215093     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.54681642002739        14.0272160534614       -1.62134661555191     
**************************************************
     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
--------------------------------------------------
  1.135930994019065E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.79062254119793      -9.383725787808110E-002 -0.113427748238912     
 -3.995172252907780E-012   7.89688997966646       2.935783701072845E-002
  4.825422001887637E-013  1.192365025762952E-012   7.83216956497815     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.86409760167974        2.92071041277081        3.38144545960475     
   2.00658924084152        2.96931752369085        7.40511866570868     
   5.86413055501255        6.69326298579011        3.35444133585742     
   1.85887623605533        6.89569850565239        7.43280839338154     
   1.86773082361492        6.83283697906679        3.26377314561417     
   5.85624277655419        6.63956292714472        7.19605516703742     
   1.92817923072972        3.00816718000050        3.47584321410686     
   5.81056055168995        2.74027990583768        7.28105454780727     
   3.86888700118578       0.915279727814512        1.52950224644955     
  1.169807902806856E-002  0.990041213194168        5.44779607636673     
   7.71740185993333       0.839537625480905        1.38752784171186     
   3.88322466547832       0.891719632759159        5.39060804827488     
   3.93465402088050        4.81815465364877        1.42749109265847     
   7.77284165357563        4.80799869616868        5.29256858157498     
   7.77042911617194        4.78836011150131        1.39513209773367     
   3.88643305472871        4.90038410363268        5.35273990019117     
   3.51611530072822        1.02853070599385        3.43765640050786     
   7.39581072260933       0.890309829587937        7.22633342764842     
  0.280083561149429       0.947039278489498        3.41638116832959     
   4.25851767235445       0.565915741145431        7.35023874230018     
   5.86816587264487       0.798070644037052        1.85823890497518     
   1.94349234787795       0.853997464499923        5.76275015281297     
   1.96542253264875       0.960874342850366        1.19524544816557     
   5.78439127392717        1.22802964333731        5.12460681517551     
   7.45897003641402        4.80938396465755        3.39129543450124     
   3.67269872273406        5.08741480143177        7.30883230308620     
   3.98177472558298        4.54469086016599        3.39886635153771     
  0.197614028814661        4.92369761258974        7.44459984098303     
   1.97125252118763        4.73056944810910        1.70074825876518     
   5.87544484166174        4.64414421555795        5.49753338107901     
   5.84435377929450        4.94639270908231        1.07043044682830     
   1.92905528247420        5.21019386971004        5.21936534372224     
   7.55628863806749        2.80147575222453        1.41545843160588     
   3.72989651904486        2.91041515815928        5.56444097411690     
  5.048052886315920E-002   6.86318464244971        1.38329081809831     
   4.14352426669231        6.86167389178720        5.14013942535101     
   3.87840695618017        6.76149396118181        1.80436724576216     
   7.57544342268340        6.81675784907332        5.26422060632118     
  0.179340844021417        2.94494351528564        5.37302727671002     
   3.98640397643716        2.83745124641989        1.08520746284288     
==================================================
     Total energy (eV)
--------------------------------------------------
  -279.391816527706     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.130276322395509      -0.560646601917825      -6.621640388478628E-003
 -0.495688645998173      -7.213000088979288E-003 -0.245660181224131     
 -0.136695463760559       0.492341919340212       5.368239807583181E-002
  0.402446564161551      -0.233731948005529      -0.359233433891356     
  0.229149953164692       0.260794929151518       0.761208932057855     
  0.125440530000291       0.513316866293825      -4.619389544445088E-002
 -8.626440302538539E-002 -0.461049608265041       0.242514660401043     
  3.788656471125182E-002  0.349143463114633      -0.330208585435500     
   1.36814164059782       -1.19234629958045       -1.17671763561210     
 -0.869819520697438      -0.387701028004754       -1.20332354030098     
  0.925759242103009       0.502829671647289      -0.185827988574334     
  0.100219127822915       0.340272807922693      -4.720171236926297E-002
 -0.563770090689428       0.370604734491087       3.841934151346407E-002
  0.801471289970797       0.560650466611652        1.29175622573818     
 -6.154087449465434E-002 -0.390425841068509       8.178911350070267E-002
 -8.109717567903393E-002 -0.341582138693794       0.112645714751607     
 -5.708324396852615E-002  0.492365132054150       0.264308853635652     
  0.430950731234411      -0.289105619832512       0.790316511275597     
  0.326766543444102      -8.623959386108843E-002  0.812853498937920     
 -0.607354561786302       0.541948802186242       0.246183299934591     
  -1.29609167503499       8.267735493087917E-002 -0.188748611502870     
 -1.308589519891856E-002 -0.261361573454751       4.700801591441672E-002
 -0.882877216017159       0.125322480680907      -0.230525544365959     
  0.684987595456628      -0.479329830757400      -0.214576060497593     
  0.539041427636216       5.800176354694309E-002  -1.11127834038573     
 -7.556722849264375E-002  0.157306941448846       2.012879534810910E-002
  0.543017830779628       3.400467088839430E-002 -8.093750297296221E-002
  0.357964381432991      -0.272826622325242       -1.41896100069689     
 -0.464422115968053       5.780836636240270E-002 -5.348922399451264E-002
  -1.07409919590326      -0.104968309737382       0.299847956273185     
 -0.175342966452504      -0.427362913190490       0.739713989523840     
  0.117946931729969      -0.282723215288425      -0.254483125297798     
  0.357391504395725       0.359589341741526      -2.261502449487200E-002
 -0.385467146690717      -0.146700908388784       0.209004912234927     
  0.166743628598100       6.515644661618029E-002  0.448323133826527     
 -7.849809465902659E-002 -0.282202081813278       1.031776125414935E-002
 -0.321810463694803       0.610077889588982      -0.289967174694111     
 -4.281013356351187E-002 -2.558763394230643E-002  0.214837257173976     
  0.392845239271332       0.142233181905082       8.000252564615193E-002
  1.212927788860689E-002  0.111523840537580       0.690992580412826     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   11.2061424649953       -11.9705039045478       -5.67479995447690     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.99983105112797       -8.51398038275773        2.91242997874368     
**************************************************
     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
--------------------------------------------------
  1.135930994019065E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.78808743681566      -8.358807109107484E-002 -0.111628197704522     
 -3.994322207823887E-012   7.89341521001185       2.828502309342484E-002
  4.859167884104895E-013  1.195272785988464E-012   7.83880245934860     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.86298332268866        2.93289541581602        3.38253028961313     
   2.01538578325821        2.96478674542060        7.41128371603853     
   5.86790731234987        6.70299356229083        3.35634895270562     
   1.85734591599808        6.89170267954110        7.44046932161729     
   1.87627744840174        6.82642085525306        3.27536283901883     
   5.85552185710011        6.63897893091223        7.20042721232489     
   1.92278003825863        3.00620311016522        3.46663976133365     
   5.80836452444356        2.75989343094470        7.27900515018328     
   3.86381086052828       0.909009753859786        1.52980077011161     
  2.195586095206313E-002  0.992739397719958        5.43899186276620     
   7.71234422197673       0.849645307072243        1.39199659120093     
   3.87803625571633       0.894280080084670        5.39699357370892     
   3.93768221865076        4.82446784520618        1.43996216124796     
   7.76723514665640        4.81415156633654        5.29900225066925     
   7.78007888182145        4.78968761321525        1.38876223302347     
   3.88796034971015        4.89160638821703        5.35265976855819     
   3.51473827700851        1.03071875262269        3.44316696197385     
   7.39002299739934       0.910510395095310        7.24783357184420     
  0.299489750333010       0.956007394692557        3.42972801547681     
   4.29179775635941       0.573936744864158        7.34470475011336     
   5.85176044632098       0.780869686184337        1.87556692218478     
   1.94562845210584       0.858965933680462        5.73853240367201     
   1.96861796132598       0.944227206706029        1.17914622884251     
   5.79073310435011        1.23264621176601        5.13453195135270     
   7.43977825488411        4.84123400385572        3.38840870140680     
   3.65634587171204        5.08357850308164        7.31722160077184     
   3.98489123368343        4.54631741915467        3.41465252280367     
  0.191495906180406        4.93864247741868        7.44051456481741     
   1.98684784572421        4.76329636949440        1.70001403895716     
   5.86922467181921        4.64085454050229        5.52321542602327     
   5.84980668062157        4.93513797830738        1.07984059850344     
   1.93089823640416        5.20074394845724        5.21322549607833     
   7.54265011065829        2.81937790407717        1.40455685562713     
   3.72384647256472        2.91434118774295        5.57062694730934     
  5.162599855102799E-002   6.85758328123202        1.38228451764830     
   4.15147532992956        6.87230687680569        5.15845477491289     
   3.87789344714929        6.75516489027127        1.81187962422681     
   7.57976382094753        6.83957828839211        5.26906590062753     
  0.200462079946852        2.93695075425695        5.40405517580442     
   3.96738536838156        2.85652865165529        1.08807840678838     
==================================================
     Total energy (eV)
--------------------------------------------------
  -279.392799584002     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.125363679859401      -0.629727042951972      -1.140041194965155E-002
 -0.567270823675744       3.831242494854007E-002 -0.285083915174125     
 -0.188003655272684       0.495441256254219       0.128060174484006     
  0.376110848236595      -0.241514474593978      -0.430953261533899     
  0.150422444637774       0.300911865979361       0.733357024308247     
  0.186252828650123       0.488925422744754       4.516942914057805E-003
 -2.696627013234307E-002 -0.408974204598092       0.280517021449311     
  6.214299940766727E-003  0.249318385326156      -0.245318947693631     
   1.51072403107994      -0.981285970292128       -1.14310608720067     
  -1.14904810994362      -0.417620306570844      -0.685915876852748     
  0.803571019213722       0.419146418921844      -0.192020567720271     
  0.444090722545117       0.411916626434691      -0.146504963577296     
 -0.464534547111242       0.297014029089703      -0.189187356073537     
  0.897239380378643       0.609346353036802        1.11997363434473     
 -0.279105259271634      -9.828907884141201E-002  0.181824574686900     
 -0.174592902171232      -5.701499790318870E-002  0.394246015759871     
 -8.441879326466109E-002  0.505515756173811       0.188045975812438     
  0.535060741542418      -0.348495098680447       0.466408433823863     
  0.232389986899583      -4.042832845471890E-002  0.545983995597183     
 -0.857173343041204       0.635408200005814       0.401916575672543     
 -0.986048358029315       0.288555076262866      -0.269734967037795     
  6.588199847842874E-002 -0.351550615838483       0.245640450409485     
 -0.938350415355023       0.206388229239796      -0.177432704145494     
  0.593684031682537      -0.389625311491162      -0.310891043949623     
  0.680160084051718      -0.153707555993964      -0.981383253841947     
  2.007422741571936E-002  0.160412115494665       7.229051731068427E-002
  0.525580432468949       2.562742681082024E-002 -0.277471106019506     
  0.418322614131257      -0.317586043101167       -1.30983685944559     
 -0.722249009745962      -8.377536312917291E-002  1.104286473252051E-002
 -0.947772671538814      -7.680891273975475E-002  0.185259942734482     
 -0.190367978164318      -0.338264672708500       0.649753556062162     
  4.016351500605082E-002 -0.265103793350985      -0.253634622545664     
  0.436297213127835       0.122819064277396       8.273741856213354E-002
 -0.369256528936815      -0.225461630492352       0.186629194429545     
  0.163576791563833       0.116370443338827       0.488319254211487     
 -0.105896901452785      -0.548561063837218      -5.316977706833650E-002
 -0.275150029766691       0.723959269851449      -0.302163261868185     
 -6.319191012837005E-002 -0.297967235466500       0.200080013670884     
  0.328103448402714       0.395770170887245      -3.697957538073859E-002
  9.584337774162369E-002 -0.216226822217340       0.737763518455739     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   11.7424647455097       -8.95115422069527       -10.3661477090941     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.33099729062409       -7.20902631641652        3.76336981030393     
**************************************************
     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
--------------------------------------------------
  1.135930994019065E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.78569633460298      -7.369683345709328E-002 -0.109120505587730     
 -3.991789173698749E-012   7.88999312872051       2.758533831879797E-002
  4.836933009572144E-013  1.200376316646359E-012   7.84394890673932     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.86121810267083        2.94340497239429        3.38317285687038     
   2.02332252001315        2.96052790220968        7.41552823297824     
   5.87145200124119        6.71307241981891        3.35893465199103     
   1.85674798532806        6.88670566209690        7.44609171493082     
   1.88627128749694        6.82113586409502        3.28869536302381     
   5.85546865220924        6.63867631722654        7.20463997683957     
   1.91668592944100        3.00329534621686        3.45780014101027     
   5.80568728003007        2.78079421284765        7.27512827882471     
   3.86198875831853       0.900742322815125        1.52816990402698     
  3.007803026568027E-002  0.995307267224825        5.42741385910797     
   7.70899549102421       0.860300512407057        1.39690148169789     
   3.87433055846335       0.897390364608137        5.40230780930001     
   3.94042366655275        4.83094221588002        1.45130677561167     
   7.76406867721840        4.82067088380763        5.30791053768512     
  3.064548928221966E-003   4.86550890336246        1.49189722842039     
   3.88940969111880        4.88236901006681        5.35280318819915     
   3.51261610206712        1.04187049171322        3.45204717392564     
   7.39297355143151       0.923479274239539        7.27452325816828     
  0.321202260075187       0.964785091664251        3.44898481422879     
   4.30977817172681       0.589712820778012        7.34526501536182     
   5.81922172121711       0.768322434650772        1.88644119790457     
   1.94747180375700       0.858143381074534        5.71761873186547     
   1.95805209573853       0.929209409922389        1.16226491476090     
   5.80662541722161        1.23287232541359        5.14087097460111     
   7.43052743635442        4.87224669652574        3.37078556748799     
   3.64182849335891        5.08118557746769        7.32584466311302     
   3.99592484762660        4.55002860268557        3.42647181695892     
  0.192388782375494        4.94807428543911        7.41266242715996     
   1.98862560722520        4.79488508245077        1.70039988871757     
   5.84916552898875        4.63720816049252        5.54939839418504     
   5.85145511025913        4.92002523690966        1.09873405293715     
   1.92961380173311        5.18704625381834        5.20114698687207     
   7.53534751085008        2.83836004549545        1.39649267890716     
   3.71267255119624        2.91824783997762        5.57984327236505     
  5.330803996162851E-002   6.85411635155036        1.39062285682065     
   4.15835372280828        6.87776113442114        5.17539700684445     
   3.87472391477158        6.76168262611980        1.81533553756747     
   7.58346719479170        6.85674069554977        5.27737693409084     
  0.223516251836688        2.93379077350160        5.43427100637849     
   3.94888728674810        2.87468179305560        1.10283786074174     
==================================================
     Total energy (eV)
--------------------------------------------------
  -279.491083587272     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -9.721155418813532E-002 -0.669398567420452      -3.414252528440054E-002
 -0.629143499404741       4.836458491739946E-002 -0.284658787448883     
 -0.227698022087706       0.482785370373389       0.189098147544353     
  0.335069971553485      -0.227125301683955      -0.469988918837877     
  6.953144694991231E-002  0.349591091164191       0.695650783821637     
  0.206182917085704       0.491363868586558       7.793951928153736E-002
  4.059311047559575E-002 -0.334997481583386       0.296593905527453     
 -1.203749564362874E-003  9.554234654972822E-002 -0.122894040282735     
   1.29512692669403      -0.699010205453465       -1.03113128664076     
  -1.27141288320913      -0.432477748303705      -0.125452758499576     
  0.587740698619364       0.337569327987215      -0.123701341167179     
  0.703695390426710       0.459693386453059      -0.209461539985364     
 -0.510506994303225       0.286913743126865      -0.333313580704599     
  0.793352521546695       0.620713738400396       0.659246133179805     
 -0.501341433710122       0.191720521701745       2.988243726451320E-002
 -0.377815249900685       0.188184320003019       0.634654362161526     
 -8.347776756122104E-002  0.472509073058103       3.911202795355603E-002
  0.522741514300680      -0.353354146049103       0.107223441903450     
  7.172309082283240E-002 -3.597008839417391E-003  0.173809147766630     
 -0.968042080670464       0.645831760567442       0.457045930487215     
 -0.372028218847282       0.487552110849113      -0.333381737338793     
  0.152912326883575      -0.416344418562885       0.401869867181500     
 -0.754606148101626       0.295915820590673      -6.406703637473447E-002
  0.381410001907486      -0.291099751920560      -0.359076511969560     
  0.763993478611509      -0.365152039869934      -0.549637229974128     
  0.101536558125745       0.159949586244651       8.736523369727052E-002
  0.455345556519536       3.622259512568413E-002 -0.417856707080531     
  0.387907923575833      -0.321832207038031      -0.754954738573731     
 -0.695881485084958      -0.198162378662647       4.963728848137591E-002
 -0.502843829337301      -3.202672397185884E-002  2.420274336399969E-002
 -0.138501493013460      -0.201910752889602       0.457261296223341     
  3.229591140788098E-002 -0.232338634864582      -0.247878620628351     
  0.480259268373796      -0.129255365670285       0.165503045450757     
 -0.304474202342577      -0.322307679748589       0.140292923308274     
  0.127465556602501       8.369900420418930E-002  0.461939615638877     
 -0.130985472625680      -0.693648621611126      -0.109226424710512     
 -0.232880207971015       0.631221004410802      -0.309292848690983     
 -9.586359800711225E-002 -0.482486134774737       0.171236955171732     
  0.228025223174433       0.518665320738145      -0.141353850662397     
  0.164900929146462      -0.477767414022547       0.712322192649332     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   10.2983006106503       -6.91556404772527       -14.8108977431472     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.941382089882732       -6.40973499845315        4.97139954156433     
**************************************************
     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
--------------------------------------------------
  1.135930994019065E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.78410670674631      -6.391838167141897E-002 -0.106908155685212     
 -3.992959401329562E-012   7.88796209856554       2.686383641619188E-002
  4.771404476145420E-013  1.211749805690942E-012   7.84768195467005     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.86001149818988        2.95161778828114        3.38263084563032     
   2.02943038726793        2.95686950753656        7.41722448208670     
   5.87578574272563        6.72569148501757        3.36095897764609     
   1.85672781619901        6.88265529700508        7.44889312075339     
   1.89665237509723        6.81802402105032        3.30330712729023     
   5.85681064864171        6.63965623193617        7.20794419728159     
   1.91042275475842        3.00074174524087        3.44925063129262     
   5.80282304417657        2.80198784117103        7.26899906853292     
   3.86294800569125       0.891203434908785        1.52418071960219     
  3.402152380303852E-002  0.997080536930285        5.41438395658454     
   7.70832533606121       0.871108783345790        1.40118559921817     
   3.87360903630901       0.902345360552228        5.40630600271504     
   3.94236778372504        4.83894492106562        1.46080877892956     
   7.76456772247053        4.82973505205909        5.31706461252774     
  1.292998981890780E-002   4.85864483235022        1.48257090885696     
   3.89038127542272        4.87478323777700        5.35326509101224     
   3.51050482846731        1.06173028116605        3.45734801959211     
   7.40462425415794       0.929870787319182        7.30084417155221     
  0.345339329942539       0.972738079082053        3.47055329513327     
   4.31166370901596       0.615130473956336        7.35201219617603     
   5.78306845301981       0.764561813231540        1.89189490497145     
   1.94949734043878       0.851543544713720        5.70212952363008     
   1.93543614126394       0.918583013315184        1.14612070966529     
   5.82942006322957        1.22887232060458        5.14326043672687     
   7.43363930573613        4.89761999474123        3.34670593313857     
   3.63031415311265        5.08267944514284        7.33346971945804     
   4.01362900568865        4.55590647077727        3.42951826640897     
  0.198885346321535        4.95262995102138        7.37109819807842     
   1.97873526293951        4.82484903445609        1.70065814164909     
   5.82369525441334        4.63289334005779        5.57361653374938     
   5.85040392664700        4.90357915801753        1.12245661451271     
   1.92931014172788        5.17050089004912        5.18604306433818     
   7.53304552790572        2.85574673991228        1.39169905580981     
   3.69686661331851        2.91891436904717        5.59038836660652     
  5.397376640201153E-002   6.85623463023169        1.40635766734156     
   4.16418042881011        6.87684387909418        5.18844327772977     
   3.86931928670226        6.77840471234847        1.81088794378622     
   7.58758749197880        6.86748396316341        5.28680688886850     
  0.249461529387765        2.93820487836764        5.46104076720167     
   3.93640150725511        2.88829484474928        1.12913057953595     
==================================================
     Total energy (eV)
--------------------------------------------------
  -279.589970550802     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -6.562152920855177E-002 -0.671174768167595      -7.807300563880133E-002
 -0.655315134847470       2.170285782103849E-002 -0.238168056348621     
 -0.245299473912998       0.430462449155106       0.222252240244747     
  0.292670744338593      -0.181083555799744      -0.472138173233907     
  2.487108044364686E-003  0.402230840757491       0.648647515264487     
  0.169867146809834       0.535752544060232       0.154222467573432     
  0.111406731203678      -0.250191881524589       0.294132642846100     
  1.417412715085037E-002 -8.976653294168328E-002  3.403829099065311E-002
  0.799037128865503      -0.314488487173378      -0.888227944237374     
  -1.15956755534846      -0.400193938918196       0.439187624770159     
  0.386076542386857       0.292538845176683      -3.258151312759419E-002
  0.793205882138931       0.426096444810657      -0.278505432170589     
 -0.665364487429799       0.273228267399338      -0.450540250080580     
  0.606898944220386       0.575530652976868       9.986607958149984E-003
 -0.750662461685001       0.482587181162297      -0.162165349360874     
 -0.633455287102834       0.341777213541768       0.763931136998393     
 -4.166926065124012E-002  0.377189809521538      -5.844218254357372E-002
  0.391381559938197      -0.309338600377713      -0.228958529760276     
 -0.117297019267635       1.448220688694567E-002 -0.250048540010916     
 -0.919933494924696       0.543368331001756       0.402133764432876     
  0.320240280750462       0.614930113973213      -0.348261061130444     
  0.208572912903400      -0.458273556023212       0.496788828565496     
 -0.381673084158727       0.376409654120033       7.655228145581751E-002
  0.104889996942034      -0.191326937944664      -0.370492338878561     
  0.764897355866873      -0.520164806593653      -6.242068547005636E-002
  0.170108528824760       0.134939773403657       8.451066777715398E-002
  0.354196157360930       7.436118772730244E-002 -0.398528364346925     
  0.314085472503675      -0.286426471508428       7.031210579347758E-002
 -0.390046774768555      -0.282371316285779       6.499732710632160E-002
  6.462495670808448E-002  2.313848642168401E-002 -0.132763662234682     
 -6.836367121196958E-002 -4.628880872237663E-002  0.220978797859580     
  4.704398855446885E-002 -0.179109479768291      -0.242062055158089     
  0.503958892878090      -0.341101233576551       0.206965083379442     
 -0.185360711890536      -0.351394987202165       6.958823632496351E-002
  6.929664704949723E-002 -5.999344483447558E-002  0.385779987840248     
 -0.145030018031189      -0.676807079114580      -0.144561632359828     
 -0.197948048736492       0.386973105988360      -0.290485997836302     
 -0.132756750079984      -0.532768666696838       0.128893580869035     
  9.571685100754888E-002  0.434630424380627      -0.232762367291702     
  0.178263421873681      -0.616794621990393       0.602020831278515     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   8.81956680071812       -6.41586069610637       -17.1601197753772     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.378446979953771       -6.18318826158586        6.26682733500509     
**************************************************
     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
--------------------------------------------------
  1.097377197714701E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.77141640610928       9.296142354535000E-002  9.346066292096958E-003
 -3.469572732873556E-012   7.91831884705472      -3.650858515328825E-002
 -4.443965007408130E-013  1.321405909614926E-012   7.85227532673522     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.88279224743102        2.89082518412692        3.32838972139453     
   1.89946113347206        2.86018239337577        7.33395983984470     
   5.88592582677444        7.02200577250372        3.34536663803109     
   2.10625413357675        6.83815606469831        7.41772964345823     
   2.08979665747494        7.05333996469686        3.51433309205797     
   5.81683194313300        6.97103490423834        7.34652119938860     
   1.93960699962607        2.94740074335996        3.39368320027541     
   5.85334877324805        2.90642128226822        7.40106616806288     
   3.97836756174701        1.00945314467640        1.41357860468338     
  2.732322257081105E-002  0.854343538357406        5.37194953176452     
  8.993222852846715E-002  0.924382162042655        1.41946743750030     
   3.92093964213594        1.00233932188464        5.38931010278688     
   3.97046086561944        5.00321804080586        1.41781320775999     
  5.596075535832184E-002   4.80402795477769        5.39467057598369     
  3.536763425537804E-002   4.92020211600965        1.43769561507725     
   4.02854495218228        4.92906948979633        5.32592093454631     
   3.66418693591594        1.09111278263303        3.37643495343054     
   7.61610446420540       0.860388956892045        7.39346379567340     
  0.305692252941398        1.12308103118514        3.41820474423201     
   4.16594181853426       0.997122690827964        7.29893059852412     
   5.86966896736225        1.01953888204454        1.72703681158595     
   1.96543852299237       0.771653127204315        5.73674638007384     
   1.97630748199396       0.921886575344845        1.11438606466670     
   5.87813956130655        1.15954748432642        5.11581663740381     
   7.45220423927407        4.90772381733366        3.41400442122817     
   3.59927431636234        4.88004049885866        7.28167606333771     
   4.38069470583967        4.89507980790588        3.37747543774754     
  0.322103811468581        5.09604607523542        7.30685367949856     
   1.97050350726150        5.05500710998197        1.87175000286817     
   5.89261314053310        4.72421139129499        5.80717104407761     
   5.87180713962823        4.96655069401657        1.07568534089762     
   2.02521593489802        5.10756464751454        5.03543228829709     
   7.73601064768580        3.03033307129862        1.28961455846815     
   3.69310787855105        3.00951377003854        5.24085915102344     
  5.392758901856067E-002   6.92446788673943        1.56563999525065     
   4.23822398645802        6.95863310059375        5.41433090622595     
   4.05819314117896        6.98243796401092        1.37077534213621     
   7.71667018108775        6.90847983193534        5.15427429253776     
  0.284813543612612        2.84822519970396        5.54968736827232     
   3.92577576507669        3.03090170160334        1.33036865606633     
==================================================
     Total energy (eV)
--------------------------------------------------
  -279.367496038838     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -6.696945747910792E-002  0.498659831787644       0.209073870842810     
  0.746174759715750       0.318092972597864       0.108464632119615     
  0.231834320677628      -0.383870144338500       0.231447335906965     
 -0.499402385623046       9.717779287347617E-002 -0.378079648993965     
 -0.576374822665447      -0.508760862205244      -0.346043125461996     
  0.711761916970968      -0.422851213706252      -0.221400439220309     
  0.312733067429565       0.702462708823567       1.528772572725062E-002
  2.093343319085598E-002 -5.743677139315569E-003 -7.703205765529671E-002
  -1.55497681356364       0.767679265561241       0.183993020436000     
  0.625999444203663       0.527702043299627       0.668856572340094     
 -0.752326072139136       0.260177102994181       0.922530282695678     
  9.269297820268566E-002  0.492152851098711      -0.744907474201082     
 -0.769064565508488      -0.997568344416845       0.287393194834367     
  0.254937341839702        1.35464884292740      -0.889283917181118     
  0.285919883932951       0.387643440585970       0.264964136952413     
  -1.49091072353514       5.205194938781973E-002  0.328523999862378     
  7.345924108417068E-002 -0.397102587404947       0.268749421866719     
 -0.694071721312837      -5.557828077885120E-002  -1.19075110662682     
 -2.903585433913242E-002 -0.249631031353699      -0.132105617165758     
  0.359826538255371       0.149709331349507       0.531905899960287     
  0.824280091913231       7.743799046048441E-002 -0.164403194396002     
  0.423091033757799      -0.250147392848435      -0.487015135496251     
   1.00814471117141       0.215329386896861       0.343572994589014     
 -0.158993555830613       0.182928164673959       1.326553016022172E-002
  1.206637698159447E-002 -0.595634500977143       0.124287984728408     
  0.100516906561267       0.227171575816810       0.304333328789930     
 -0.211950552420055       0.593112537491232       3.467422159048063E-002
  0.308964716734096      -0.243939367238907       0.508097389350707     
  0.537955849755908      -0.229116339085825      -0.518563254785172     
  0.432188431147299       0.194861057983417      -0.450361647918727     
  0.330611851827232       0.135100359772533      -0.135631074500757     
  0.109119963927440      -0.116089414521654       4.242616102224988E-002
  0.393359649941305      -0.109907379681490       1.032653237611613E-002
  0.177088833169881      -0.682503321604720       0.362217706118140     
 -0.103012373445202      -0.693151012857722       0.245310249476473     
 -0.330158047729434      -0.601920636158277      -0.478867344865019     
 -0.194590171434436      -0.516055792342638       0.199028139389456     
 -0.392245793618907       5.623663400370519E-002  6.009800245705853E-002
 -0.423405527860504       0.261137161318273      -0.312637856279208     
 -0.120931194891592      -0.497196150863376       0.258829278709090     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.85813847939774       -12.9873953142253       -20.4664654679157     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.04739581584516      -0.279438631097860        5.95878609733300     
**************************************************
     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
--------------------------------------------------
  1.097377197714701E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.77281006007105       9.941826426379788E-002  1.936477171924235E-002
 -3.472524605136374E-012   7.92362190215044      -4.063994689877108E-002
 -4.431738252351082E-013  1.321866309067990E-012   7.85124435174244     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.88292276434071        2.89313554866437        3.33589655487415     
   1.89691311551981        2.86505884106296        7.32461065661702     
   5.88411391820823        7.03136749194736        3.34489710478396     
   2.11864338269414        6.83996198453381        7.41468433476764     
   2.08775189027510        7.05811758118202        3.50066119932162     
   5.81739876795840        6.98285887384772        7.35328814632823     
   1.94737457228958        2.94826097991455        3.40177410231566     
   5.86352041073624        2.90590789820122        7.40753799329677     
   3.97924605441949        1.00418881622681        1.40945037507665     
  3.628926801258775E-002  0.853364932373655        5.36505174717195     
  9.450732173474578E-002  0.922883602199392        1.41813441946936     
   3.92077798335716        1.01864634390859        5.39731947622931     
   3.97619141046766        5.01137804670161        1.41346747809141     
  5.787630906143923E-002   4.81394190718136        5.40457364268240     
  4.016280421052715E-002   4.91889874139443        1.43297034967093     
   4.02207080402041        4.93066157506113        5.32174172733736     
   3.66678429560352        1.10945677522611        3.38104668390051     
   7.60465867765868       0.840424169054917        7.40936842973847     
  0.316029688777421        1.13058572927756        3.43852341047770     
   4.17824933910957        1.02686019827351        7.31585035284650     
   5.88671698218755        1.00556904950980        1.74235171690474     
   1.98619905121386       0.767594374161821        5.74414696446193     
   1.96921726427185       0.950568637435856        1.12903363987506     
   5.89935718659860        1.16673111339919        5.09811151772629     
   7.46743393426606        4.93278611822063        3.39373386743631     
   3.61945462983979        4.88069058789857        7.28186400558250     
   4.40947240005260        4.91524923132304        3.35155661360361     
  0.330836030994187        5.09205759106221        7.27702537821871     
   1.98611891705198        5.06967932736383        1.86579384707301     
   5.87417578943869        4.71504810137505        5.83786094422511     
   5.88002492513974        4.98455934692075        1.08811221014609     
   2.01981186407745        5.10114001187481        5.02040297406987     
   7.73051989766745        3.03614345811409        1.31747357605692     
   3.69307702211276        3.01511446991228        5.22810093326757     
  4.933257763912870E-002   6.91778131945990        1.57653655283732     
   4.24015335861252        6.95286989925070        5.40614499080413     
   4.08756933696435        7.00265707924999        1.37384457457506     
   7.72329466223258        6.92327330432702        5.14815929555287     
  0.276075444594736        2.85608078948852        5.54590609491360     
   3.92112694589243        3.02867651726022        1.35385180436869     
==================================================
     Total energy (eV)
--------------------------------------------------
  -279.265249848533     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -3.751099110553198E-002  0.538623632161644       0.145375050393003     
  0.781956532580936       0.320847488566091       0.172929423900604     
  0.262118930008863      -0.391336870070773       0.273492668499847     
 -0.529214084474112       0.121716503818177      -0.347096396307368     
 -0.530135193260779      -0.482425059671743      -0.274383103001445     
  0.699631460030707      -0.466320572315035      -0.292370378973386     
  0.258585433656986       0.745219384554711      -0.106149509464103     
  1.825365797253256E-002  9.302739982915939E-003  5.548505592232535E-003
  -1.30803972763756        1.20330694835134       0.605000523344261     
  0.605998914476792       0.531304119912160       0.895516024555121     
 -0.965843300913879       0.118149230167922        1.16742560391157     
  0.452614352012296       0.128411392343641      -0.852750395576099     
 -0.649848125986009       -1.10569927177021       0.311769276095842     
 -1.155555707571333E-002   1.22857053123169       -1.57487822843496     
  0.292998846288095       0.464486293335004       0.247738088720183     
  -1.26578822033715       0.172854276962760       0.209250008471964     
  6.686119098169727E-002 -0.530536446649970       0.249753119310066     
 -0.545794601425549       4.343771137998274E-002  -1.30961029046098     
  2.173258129155195E-002 -0.282866837250289      -0.499639324769636     
  0.331478859634084       3.201624925103499E-002  0.158871425239909     
  0.485912899247983       0.191267724667170      -0.214780332577235     
  0.134864313514438      -0.202215627791424      -0.440368926662414     
   1.26859896816026       5.159329586659395E-002  0.192515823228736     
 -0.468920720028443       0.109781778331216       0.189222946820099     
 -4.068345712819296E-002 -0.671374614042625       0.501239596001120     
 -9.776006017452966E-002  0.219652224698088       0.231930268519003     
 -0.376818572326552       0.542134183140910       0.495003622511366     
  0.364696771504249      -0.162578561460199        1.06333037592395     
  0.470403935780279      -0.238303320492875      -0.580494534975524     
  0.733037303941818       0.332702619359189      -0.682544211839861     
  0.328707108918541       6.789368351317936E-002 -0.281989354268768     
  0.167000110661467      -7.628048720755803E-002  8.356296378973790E-002
  0.414784863572745      -0.160104617622862      -0.117468767996261     
  0.164820368709315      -0.659676285320937       0.407136169698859     
  3.015621163043938E-002 -0.463526391636307       0.131796568289142     
 -0.362331600805479      -0.318130190949683      -0.365935483691312     
 -0.360262150697802      -0.846049101508370       0.131070926616930     
 -0.369642582666766       2.508071369027941E-002  0.124216817457605     
 -0.355256863698280       0.162846152043839      -0.227142276711092     
 -7.821616078568142E-002 -0.309845659857201       0.186505156328347     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.817637067891391       -14.2830752101678       -18.1448424511576     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.57348313388850      -0.369548090286913        5.08202451320385     
**************************************************
     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
--------------------------------------------------
  1.097377197714701E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.77467319190190       0.105948358067169       2.918806271305826E-002
 -3.476494873013606E-012   7.92915393954365      -4.331932110471682E-002
 -4.458192153962587E-013  1.322160448659035E-012   7.84935596483372     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.88399188609933        2.89692453391221        3.34396046255260     
   1.89713055205090        2.87123320634198        7.31531115632733     
   5.88335704424800        7.03934878332870        3.34659596100557     
   2.12988611133001        6.84244102214511        7.41165429052307     
   2.08510939259409        7.06192710343525        3.48781184941931     
   5.82024512255146        6.99389961833526        7.35910439195095     
   1.95653393136095        2.95135329507350        3.40907981507628     
   5.87408621124233        2.90538743667382        7.41364519729172     
   3.97768920492835        1.00171764459522        1.40717455373574     
  4.683698686450657E-002  0.854760465011653        5.35945461227491     
  9.714427785470542E-002  0.921879087211165        1.41931566134428     
   3.92216896312505        1.03611346917000        5.40235860944276     
   3.98113622784976        5.01778905260002        1.41049500311296     
  5.939456769293673E-002   4.82765508995040        5.41093054907828     
  4.510596698495341E-002   4.91733910353531        1.42977916819321     
   4.01302352376865        4.93314231464357        5.31889615763320     
   3.67078297889214        1.12031512974439        3.38670057097660     
   7.58475244563947       0.821461250807775        7.40620041252614     
  0.328397192811848        1.13252613074067        3.45165016459884     
   4.19511137417478        1.05421141752023        7.33355671847431     
   5.91395051828883       0.993958726379230        1.75392458806781     
   2.00944550235847       0.759786185836088        5.74457828999280     
   1.98087866248521       0.979649481763736        1.14460931940656     
   5.91541813587976        1.17497152275718        5.08353772738405     
   7.48464734637122        4.94883672876847        3.38262339209388     
   3.63979903796011        4.88257217643715        7.28424560412318     
   4.43097502028618        4.94200250664635        3.33168316908192     
  0.343691240078649        5.08402849058084        7.26388329592197     
   2.00935548692003        5.08205671737349        1.85297805699611     
   5.86562218099923        4.71157393702647        5.85672078892430     
   5.89376980910251        5.00418893043918        1.09988473496479     
   2.01609216121557        5.09261446657668        5.00702408639881     
   7.73320262848931        3.04350107356614        1.34522548527336     
   3.69647996763155        3.01192071939426        5.22225550133363     
  4.408419510885610E-002   6.90128951621840        1.59189017673953     
   4.23932053337394        6.94179737542431        5.39368227078826     
   4.11320755805427        7.01012573068195        1.37936216603727     
   7.72396777413463        6.93709965934955        5.14355244337632     
  0.260441991710110        2.86636168303986        5.53873071099460     
   3.91739800473607        3.02339117157171        1.38200567133312     
==================================================
     Total energy (eV)
--------------------------------------------------
  -279.225119205305     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -1.982478237004276E-002  0.573710005693179       8.847117110718755E-002
  0.782128389816909       0.311035076589709       0.218824229121794     
  0.278531271549268      -0.376427153816972       0.303953348694704     
 -0.549298906683290       0.145659402270085      -0.305431935739202     
 -0.471521685825097      -0.458781586456918      -0.218598044035197     
  0.654402445747075      -0.508556337099484      -0.358413565039808     
  0.190219026877188       0.746672741748268      -0.227168286066229     
  3.754254506948394E-002  5.398818797143021E-002  5.372039292696246E-002
 -0.876972726786458        1.37594330397716        1.00363399933154     
  0.465021079954427       0.483653390260745       0.990958545802962     
 -0.848740331818639      -9.693205044900101E-002   1.08377742131995     
  0.781218250945603      -0.310944711389388      -0.877724454749111     
 -0.446353236114877       -1.21959882166715       0.342145261367302     
 -0.218097142656801        1.05401113624690       -2.03126761259481     
  0.358738991354425       0.501766942043846       0.271189312982173     
 -0.903575756207128       0.234929619585419       0.151822375053617     
  6.452406233256321E-002 -0.618914154093875       0.231328540265417     
 -0.273460590869487       0.172229595725213       -1.03093611391055     
  8.652166919911240E-002 -0.281206345425133      -0.767576020162614     
  0.279534191574883      -8.407009084251804E-002 -0.263596987539355     
 -2.468830488509159E-002  0.288275207816437      -0.252355338693170     
 -0.180486848015068      -0.143710619098926      -0.359027419035036     
   1.06586386250270      -0.118950127632946       4.583515615616161E-002
 -0.639913227406030       3.465799866326804E-002  0.321565530749231     
 -7.709406222055228E-002 -0.713043147567688       0.759763726797792     
 -0.263615525504465       0.191102158447780       0.146076226287361     
 -0.501050855043072       0.413636581640324       0.825642300565571     
  0.411067847243893      -7.761173098681774E-002   1.33708823387102     
  0.270089511356359      -0.244468276675077      -0.569308170618012     
  0.835371425748625       0.425462818523620      -0.828784193876874     
  0.241502890080707      -3.290352999652967E-002 -0.393408236466078     
  0.184768764455381      -3.465183702814839E-002  0.124971893608011     
  0.413772155854844      -0.246954300696929      -0.244047935010096     
  0.132720072944943      -0.477464837245213       0.426074454616364     
  0.177907572373666      -6.412524730535332E-002 -1.067132332620166E-002
 -0.382048241964645      -5.997397752127351E-003 -0.229169216780108     
 -0.492925404257934      -0.886010826297721       5.653162106238011E-002
 -0.307020294353359       3.840463733776191E-002  0.199742318779209     
 -0.227583888727101       3.879263798191718E-002 -0.123378942310129     
 -1.466475716041409E-002 -8.405700061819510E-002  0.119082157889990     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.88732426632628       -16.8532099069875       -17.1587253710741     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.85955775619212      -0.655302087325691        2.92907283220607     
**************************************************
     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
--------------------------------------------------
  1.097377197714701E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.77627907046043       0.111518177737748       3.837693944250214E-002
 -3.478292293422279E-012   7.93453730354568      -4.583194643407752E-002
 -4.446338546982810E-013  1.319204167902358E-012   7.84711724359378     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.88502560792971        2.90121037345847        3.35209114637128     
   1.89936742072772        2.87772688169042        7.30638707727842     
   5.88365272680405        7.04583701126471        3.34858894266436     
   2.13867481812717        6.84448799601012        7.40716101068322     
   2.08146693689516        7.06393765978004        3.47481627749093     
   5.82503186214085        7.00255630049930        7.36240376547759     
   1.96609530908090        2.95609910964420        3.41531022504775     
   5.88463159235178        2.90383239402703        7.41874716286549     
   3.97433561403497        1.00160397018188        1.40731229963255     
  5.770951074552452E-002  0.856962907363073        5.35532885917224     
  9.841898342431561E-002  0.919725643099297        1.42263882449690     
   3.92509166956699        1.05316350942600        5.40431514407650     
   3.98534732507800        5.02066708164397        1.40848105591450     
  6.016823885479722E-002   4.84393559958646        5.41248003411232     
  5.201856413444034E-002   4.91650833767592        1.42687580626121     
   4.00222806509282        4.93591917326641        5.31608612722641     
   3.67304762317233        1.12118822839202        3.39205969301394     
   7.56126207740689       0.805342448964505        7.38663946551437     
  0.342456762537346        1.12985896340956        3.45456181896420     
   4.21605149650486        1.07968791764510        7.34864707733524     
   5.94107353365225       0.986940419130324        1.75813444983977     
   2.02984242751473       0.749012220669107        5.73740415178417     
   2.00986145392720        1.00529831796071        1.15783190066106     
   5.92325240360761        1.18182389146964        5.07410107225515     
   7.49947995633319        4.95260847289008        3.38248050611063     
   3.65657097262688        4.88545186729763        7.28690364723709     
   4.44291307999157        4.97569457548503        3.32136394918358     
  0.358796459349258        5.07443127596555        7.26987738667891     
   2.03510232209332        5.09103872092565        1.83372309618600     
   5.86862333286962        4.71219030161307        5.86040909475192     
   5.90905244946260        5.02233051345138        1.10879957363207     
   2.01528463580433        5.08256818180284        4.99562336610402     
   7.74054754813264        3.04873458934155        1.36957554597257     
   3.70049272190951        3.00097032919214        5.22185915718726     
  4.192407042369877E-002   6.88291557192285        1.60626455842430     
   4.23403206990460        6.92962868518844        5.37899830954821     
   4.13057219187941        7.00484095998141        1.38477974157428     
   7.72040433155435        6.95032410066406        5.14051294522009     
  0.240633250393971        2.87877963642238        5.53266455549107     
   3.91552327671223        3.01702543273845        1.41376813264731     
==================================================
     Total energy (eV)
--------------------------------------------------
  -279.258216941471     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  5.997763972829196E-003  0.612212018362246       4.496243138939686E-002
  0.743267589235266       0.290973108865767       0.250297402683498     
  0.281601814197500      -0.343686669948104       0.319157135026060     
 -0.555252061651998       0.172034366993506      -0.264292366013959     
 -0.404045876257672      -0.437697658459264      -0.178808956183169     
  0.578064653915719      -0.549669857953091      -0.411008773085282     
  0.101553283407561       0.707621099374603      -0.335796230247507     
  9.585015264642839E-002  0.138570760673707       6.111488975205985E-002
 -0.365949427954043        1.29116002444022        1.28431576108767     
  0.243659122785863       0.467165070109148       0.922179747922001     
 -0.442118838972813      -0.236614013032807       0.777571617091025     
   1.01826412787932      -0.794875440401978      -0.838345277018590     
 -0.201829804214139       -1.28745983486551       0.385199781927799     
 -0.335142177579188       0.845472959567771       -2.12445102073997     
  0.384061895135901       0.451767022392841       0.346537636008759     
 -0.461264274938131       0.249046673762940       0.151620136145767     
  7.684872960350710E-002 -0.657613388223223       0.198009353625203     
  4.740211117899726E-002  0.311309572694774      -0.518502207001692     
  0.124012905664861      -0.257065982697042      -0.854829880166755     
  0.187784629979320      -0.199182600486533      -0.600955079407663     
 -0.464523941265477       0.334887520510844      -0.243079445722331     
 -0.443514621104314      -8.042916190490187E-002 -0.250863513347371     
  0.396500388548003      -0.279835227880810      -8.420499661228860E-002
 -0.654618714127357      -2.402876069106611E-002  0.388615383914433     
 -8.067749825960893E-002 -0.702947916884711       0.874277741759361     
 -0.362321746015909       0.134799379893525       6.380316278691932E-002
 -0.577442963958608       0.208872762864097       0.972787885596953     
  0.422063308688441      -1.366905568887217E-002   1.18867761708189     
  1.135685436860183E-005 -0.245824137255064      -0.482902668226093     
  0.732624810818378       0.476532748915512      -0.873610137005184     
  0.132749368214102      -0.141663452284148      -0.445525383797124     
  0.156847179319139       9.344731299839393E-003  0.163344693571234     
  0.402668562967929      -0.283886219544710      -0.347744705216015     
  9.545418703617894E-002 -0.133405532088616       0.419340237103377     
  0.301082158058545       0.295686698732077      -0.124398205214125     
 -0.375758238513776       0.249008388640138      -8.581827949435748E-002
 -0.576748803257512      -0.612835684590842      -2.791171237506714E-002
 -0.224323301294876       3.792414997396638E-002  0.261130455678633     
 -7.517666942533893E-002 -0.101551497796961      -4.008186919409362E-002
  5.975418094236002E-002  0.104323020056834       6.451472724875933E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -3.90895268735706       -18.4144633729384       -18.2486662089735     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.61743794213355       -1.02762712993968       0.555262165372438     
**************************************************
     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
--------------------------------------------------
  1.097377197714701E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.77714016140439       0.115342088514267       4.723070385566704E-002
 -3.478326774779245E-012   7.93963282608240      -4.727478388327538E-002
 -4.406817079784482E-013  1.320348995688471E-012   7.84460484419190     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.88460162477037        2.90530913578402        3.36098684371809     
   1.90261763624103        2.88523612821777        7.29839549538154     
   5.88368548870748        7.05057546260192        3.35281560637188     
   2.14549908000843        6.84649141890556        7.40256894588989     
   2.07537838060127        7.06392683038796        3.46203283015976     
   5.83104510115346        7.00874377373125        7.36521495550116     
   1.97427443365275        2.96182854907662        3.42107024897020     
   5.89521692405777        2.90107626319446        7.42345804451770     
   3.96987657609686        1.00336442798339        1.40971575807647     
  6.826702875083557E-002  0.860220489929593        5.35291431551849     
  9.794026993921850E-002  0.916030747893115        1.42703978281858     
   3.93022735481407        1.06718105935006        5.40324547508420     
   3.98906220625721        5.01968002173651        1.40792138327881     
  5.974721265234101E-002   4.86216378519668        5.40922885800673     
  6.007344552006724E-002   4.91716743059807        1.42489815111615     
   3.98971098736635        4.93771208045023        5.31439864231388     
   3.67615886970039        1.11106766919323        3.39940003251964     
   7.53614534964265       0.791184207913065        7.36013184959422     
  0.356269537508576        1.12304699902355        3.44494376234692     
   4.24030063932079        1.10086217559443        7.35578215493988     
   5.95835337821791       0.984323957706489        1.75875930863770     
   2.04258977158860       0.735705694477789        5.72576975435343     
   2.04463099767584        1.02644192889641        1.16979951730656     
   5.92330324185721        1.18455651546745        5.07046077463274     
   7.51480805811695        4.94372884025595        3.39723114408342     
   3.66994960024688        4.88977581695842        7.28829145249345     
   4.44606061243677        5.01149205428335        3.32298046817842     
  0.378033073891248        5.06313023821399        7.29306487074632     
   2.05917173759880        5.09716215354180        1.80789394944434     
   5.88180617511300        4.71967550617060        5.84920513290520     
   5.92794821156575        5.03589001694183        1.11201244786946     
   2.01749495921065        5.07277132429282        4.98922000000655     
   7.75262504435074        3.05294365136247        1.38817264150680     
   3.70601819640435        2.98788325203898        5.22777310334151     
  4.511317402977993E-002   6.86700557200082        1.61975940303888     
   4.22375344133959        6.91766362117288        5.36620668070476     
   4.13953454746697        6.99124973331597        1.38705986161153     
   7.71260375862168        6.96007403131147        5.14065293228144     
  0.219307804631663        2.89220391186887        5.52742096306492     
   3.91565879588538        3.01065121616228        1.44739720843485     
==================================================
     Total energy (eV)
--------------------------------------------------
  -279.329392483636     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  4.608032242766838E-002  0.652579624999814       2.459867919398419E-002
  0.685661505874357       0.273364326270586       0.265506679412533     
  0.268862363747371      -0.303959859542641       0.324649912299158     
 -0.542156766768074       0.183632625921127      -0.232698001316453     
 -0.323906767929704      -0.427843147809698      -0.133601839025391     
  0.465509278545536      -0.601919787812269      -0.462631337051003     
  1.411564540457544E-002  0.643223287211636      -0.418300633739979     
  0.169127437658171       0.275203100676623       1.452216456596062E-002
  0.193739432072127        1.04707451912397        1.39081574700694     
 -1.577754227646957E-002  0.464394131461281       0.659822941357053     
 -4.703920099827799E-003 -0.277604201201497       0.423889744843223     
   1.10404847264291       -1.28297412808422      -0.734552338811738     
  8.847845862822129E-002  -1.28372053493432       0.434520104535716     
 -0.346292636886283       0.612563682095862       -1.88706857544430     
  0.403402411821785       0.330023753021977       0.504219090257243     
  3.892110631253485E-002  0.281404236120917       0.175893995835391     
  6.862087378608811E-002 -0.639406119850971       0.128223758659919     
  0.348328819450985       0.454387723451197       6.179633168454454E-002
  0.120743764343308      -0.223298148155744      -0.734318076319564     
  4.355062763619295E-002 -0.299188109940547      -0.722987436054094     
 -0.721552823237370       0.335950211521861      -0.209400667517371     
 -0.567988180314366      -1.038272621403412E-003 -0.147259098897255     
 -0.423506463494111      -0.410117463489161      -0.217864552576228     
 -0.546677903022696      -5.186818868314996E-002  0.388548764411040     
 -7.101715510825363E-002 -0.644317479145965       0.801547737097306     
 -0.397178864978371       5.055995995655248E-002  1.479107809942114E-002
 -0.622284916423075      -3.353020532384522E-002  0.916451828587146     
  0.389892134410962       3.251347110559001E-002  0.642729746365576     
 -0.276253121451113      -0.244993942411075      -0.319394277006365     
  0.461669118057929       0.461109792406898      -0.794513900973636     
 -6.487706238203457E-002 -0.236171872086081      -0.408855573289701     
  9.029833283840899E-002  5.412038789722157E-002  0.184027714609096     
  0.377304840762102      -0.348545895928395      -0.408844269469667     
  4.164374011327852E-002  0.236680945948423       0.377833458872293     
  0.366264205585793       0.604679370195242      -0.191163681388245     
 -0.344991099227410       0.460664523766244       4.694438857572927E-002
 -0.620011332602341      -0.173127528782935      -0.104856682494815     
 -0.130982779140915       5.823417364417751E-002  0.296735709816644     
  8.513744902817774E-002 -0.249714202353049       2.626695481552365E-002
  0.131466646636527       0.226428732381818       2.124335763671102E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -3.67768593782064       -19.3621709630356       -21.3959117782805     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.04596386927327       -1.29486442561714       -1.55912825876095     
**************************************************
     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
--------------------------------------------------
  1.049889835949326E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.92970169605017       4.793364525947003E-002  4.002640427382934E-002
 -3.538283949239617E-012   7.80833883457703       4.557014206993545E-002
 -1.107221093184363E-012  2.626740893567659E-012   7.88152400107475     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.00739724798544        2.91371590228749        3.41754317694472     
   2.20723620664638        2.61341525420889        7.47699335302341     
   6.04945209964536        6.89337905924928        3.51876689551380     
   2.14287540254993        6.65492706783609        7.37827802138598     
   2.00285816494146        6.85207544651289        3.43489183964320     
   6.09978112225346        6.72541121942510        7.43733430966870     
   2.02669627783162        2.81162006438442        3.49302288718014     
   6.12763447206441        2.82262584841457        7.36845031420761     
   4.09677472847769       0.944614613395810        1.46228672184680     
  0.195601824124330       0.842481938492082        5.38439081021289     
  0.119233611561747       0.863366881390284        1.42903735164857     
   4.13191443779350       0.877070699054129        5.42321946739920     
   4.16252586304740        4.85476326039859        1.47227535652352     
  0.136751635644532        4.77465378350107        5.37823209028082     
  0.175774157413053        4.73250353398270        1.46123780537887     
   4.09198158862587        4.79232029537784        5.34759049290833     
   3.94636738159247       0.611743290828834        3.41747531445296     
  1.789252892004549E-002  0.651550446203853        7.40690895842362     
  0.270532400958906        1.10827267910346        3.47452142391072     
   4.25952314677955        1.14316940282166        7.35327134101800     
   6.01098764256871        1.25830766644739        1.52613068355952     
   2.13619136597019       0.658570113880188        5.61536949155756     
   2.07661918608399       0.673390065346245        1.25432851100610     
   6.13200924769299        1.02369368877009        5.26434575519144     
  3.260230906674551E-002   4.42765218251825        3.35015074611951     
   3.89459497125696        4.65666749159123        7.36402547717675     
   4.38234284970023        5.05719337044674        3.40459481049424     
  0.234355775584263        5.00575308105395        7.31339318320037     
   2.14537246978642        5.02902643243485        1.67154909858386     
   6.08708157374703        4.62961568292711        5.61958275293476     
   6.13277897533278        4.52454168322110        1.43400158503581     
   2.13075794765779        4.99108367228664        5.21536804971311     
  0.450587814583456        2.81492953604013        1.21418656310627     
   3.99932191561098        2.88613968567905        4.93329852930645     
   7.87224894694383        6.79115909680105        1.72566052240066     
   4.21316776164056        6.78658407168662        5.81540418943933     
   4.20159373558279        6.83432638856514        1.18900767947567     
  6.051419510625678E-002   6.72363888108676        5.09774651941006     
  0.431304630451110        2.79497686036690        5.70903720269328     
   3.80844936877512        2.86703052137444        1.66179975558992     
==================================================
     Total energy (eV)
--------------------------------------------------
  -279.428723694880     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  3.398129291422798E-002 -1.052336900185705E-002  0.163540764286999     
  5.163888736227659E-002  0.786947286781916      -0.568949687840629     
  3.426586103260990E-002 -0.107166292900602      -0.113062748778029     
  0.184808177525465      -0.260800528434612       0.202561411072243     
  0.243031144941196      -0.456019180584559      -0.166763024576353     
  0.200856983388697      -0.135988646743709      -0.107644792864796     
  0.141157595191042       0.519340950879085      -0.317968182068502     
  0.359299598840165       0.135153860936166      -4.578448047404984E-002
 -0.560090405088236      -0.439703778124612      -0.129422679088900     
 -0.587732691709305       0.668677271651729        1.11010478252656     
  5.022532119061748E-002  0.650945068179180       0.612455939818676     
 -0.373435902488684       0.600757733926325      -0.826451512803710     
  -1.26939031195416      -0.530996073559700      -0.274488953890148     
  0.617109774230720      -0.788634405684947      -0.193383181232166     
  0.165289460683251       0.599565575091767      -0.794124154257925     
  9.710652114482538E-002  0.672490202076455       0.913750848302505     
  0.149804113692550       3.395772549627997E-002  0.263520513299838     
 -0.370525439654668      -0.272267210944800       -1.05959784679546     
 -7.499072165620516E-003 -9.181149588395393E-002  -1.06488547759371     
  0.111593242661676       0.491709691124052       0.204034766853613     
   1.02010526689496      -0.462720539561926       0.416395660700689     
  0.406253986849267       0.292062163362658      -0.340057273650482     
  0.377849499852680      -0.107038031413517       0.314535679667538     
 -0.269663781431169       0.134349710037926      -2.603960836865587E-003
 -5.623598422371091E-002  0.213691669236856        1.38328618472778     
  0.159346368420425      -0.627705222058648      -3.398137768775990E-002
 -8.332517577443269E-002  0.321861147212320       0.369411371221983     
 -2.524591510603012E-002  0.246181320074769       0.695692295312866     
  3.567532069520928E-002  7.968025611967346E-002 -8.028281959250670E-002
 -1.957095621404672E-002  0.168075802048851      -0.245863166165212     
 -0.169728298949204       0.232168408750295      -0.714395067266446     
 -7.011522037356516E-002 -5.291100558226357E-002 -0.293240339381006     
 -0.485939421296164      -3.839624802936601E-002  0.157462983669706     
  1.551985706637935E-002 -0.686561526340472       0.937592578201195     
 -0.501772101115091      -0.668827512449868       0.302383579934938     
  0.398021354741737      -0.738183858262971      -0.680035403596559     
  0.715852042037440      -0.775385355413092       0.149835289978788     
 -0.494801624897766      -0.334551459878740       2.325165970720797E-002
 -0.423434883874862       0.296794742350349      -0.373939305617190     
  0.204329265721701       0.443025933647239       0.201574872149862     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -36.6183943109643       -12.3498173936455       -26.0907719795636     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.909904435694363       -5.06378588403563       -4.23463688203390     
**************************************************
     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
--------------------------------------------------
  1.049889835949326E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.92589745580515       4.626606545285266E-002  3.352771667027283E-002
 -3.535832905164444E-012   7.80470326899434       5.064717359149765E-002
 -1.105469427605758E-012  2.630401788051223E-012   7.88797460845643     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.01304246803082        2.91144753322421        3.41324439262154     
   2.19993265671360        2.61462100047649        7.47348028089958     
   6.04791306878215        6.89045536915376        3.52400334821459     
   2.14768351688703        6.63373777266680        7.39661786308880     
   2.01162716654814        6.85203632501697        3.44881240252721     
   6.09978043143931        6.72286756506824        7.44266516035312     
   2.02640765853523        2.80333845362077        3.50229409791018     
   6.12313798157623        2.81737866402963        7.37117461759969     
   4.09497071801510       0.939307592162171        1.44134812997689     
  0.191044239947950       0.835112735562213        5.39863434293622     
  0.122035918087689       0.854861041086028        1.43294110088671     
   4.11999037931637       0.878149021164798        5.42007569362596     
   4.15910454505410        4.84613560697102        1.47462862264488     
  0.129185164773130        4.77755695753094        5.39286803005694     
  0.183086940712602        4.73003032023571        1.46495185981545     
   4.09293432169481        4.77525193795450        5.35484240927136     
   3.95736163818989       0.619147619351644        3.42193377354032     
  1.077666780702243E-002  0.629644339562827        7.41611593964291     
  0.240587771710445        1.10642933674842        3.47770331387290     
   4.25061296225930        1.14345969828064        7.35285480128479     
   6.00756356804344        1.23342398885417        1.51854090492241     
   2.15427596956602       0.667466615482425        5.61333771769665     
   2.07379557601074       0.678588372232993        1.23774108227341     
   6.12678303760198        1.02095396591643        5.25674501519576     
  1.589173938314792E-002   4.43032070064920        3.36839265577714     
   3.88470423044052        4.65982973889059        7.35540599826380     
   4.36839142901239        5.04446242684112        3.41059550849313     
  0.220868364744244        4.99597932817006        7.31568158037342     
   2.15391231963247        5.04940603844735        1.67987323560414     
   6.06663644199052        4.61202728661990        5.62644893077310     
   6.14774397227131        4.51533931946414        1.40296666067433     
   2.12624371800004        4.98736426002997        5.20828634325517     
  0.436888940254828        2.80236890660300        1.22362772665237     
   3.98664681377176        2.90547863198828        4.93068418157593     
   7.88039469080688        6.77366206845789        1.73896863579849     
   4.23361753023814        6.77937452830959        5.79698320745135     
   4.23401554365998        6.84326242956577        1.16303523494131     
  4.011589242240115E-002   6.70561248753140        5.09285615070947     
  0.459835723693226        2.80310507987676        5.71263433632063     
   3.78707346237067        2.88117326813839        1.66109198721547     
==================================================
     Total energy (eV)
--------------------------------------------------
  -279.465086474709     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -1.528968747496092E-002 -8.793342606066556E-002  0.109907747677358     
  4.461101109007395E-002  0.766254776915488      -0.455666702550274     
 -2.345831235805525E-002 -0.101275360321957      -0.162984462078103     
  0.211411792957565      -0.146752991300865       9.968642777227787E-002
  0.196342750304232      -0.452775180937765      -0.150340326463199     
  0.202439409446829      -0.176496332747992      -0.150732599406993     
  2.330319499393560E-003  0.518123148222475      -0.351007936552940     
  0.399339520211503       9.461821996345580E-002 -1.859735762933257E-002
 -0.606485148131593      -0.132655485740236       0.225915586953132     
 -0.475746267331301       0.720781648034635       0.869465012713162     
 -7.042063415469062E-002  0.574614930299732       0.572706166958216     
  1.019819040002739E-003  0.526242247737666      -0.789538447660219     
  -1.07607167340406      -0.362256240373501      -0.333364696976838     
  0.674439284539968       -1.02468719114961      -0.432417793460525     
  7.117007847917026E-002  0.490556764055214      -0.554126117009506     
 -9.647159330643680E-002   1.15198380627563       0.797727181212556     
  5.850419672615931E-002  3.177065906293972E-002  1.626184863277852E-002
 -0.290792496681409      -0.200684936339664       -1.05964496633184     
  0.132465395496440      -8.780520836476612E-002 -0.989060334621613     
  0.125300624543451       0.544146802076818       9.925677528273244E-002
   1.01131163506611      -0.324469473103359       0.409496272173358     
 -2.563638043955709E-002  0.166256071063037      -0.295730949851957     
  0.465601573883981      -0.187662726571947       0.378042753042086     
 -0.277483151453632       0.205164588794463       9.253924198299000E-002
  2.702427794836502E-002  0.202842553027014        1.12281678465593     
  0.128717700279658      -0.663501659490553       0.160385852018860     
  3.647049772709168E-002  0.408249507005409       0.214430784577644     
  8.905079678296238E-002  0.307264657385580       0.863477501261196     
 -2.695593996206713E-002  1.613282948885715E-002 -0.146998977111154     
  0.238688977690892       0.139726908373805      -0.247220996215484     
 -0.460461025704036       0.240407636150331      -0.576908594512763     
 -9.982193142444613E-002  1.107223601456326E-002 -0.214583547875278     
 -0.355083799067080       9.381607241103242E-002  8.562787831713904E-002
  7.359669456022799E-002  -1.17586585367781       0.946239381495186     
 -0.483017223745433      -0.545317160667207       0.244785707736011     
  0.307408042380826      -0.666716811443500      -0.593542962354022     
  0.524172768981593       -1.04421483346058       0.317475622436112     
 -0.370290825469857      -2.440887785990659E-002  0.137829904357647     
 -0.591824509806218       7.882640271046587E-002 -0.382937403782993     
  0.322132700678612       0.124998046327850       0.128540157919674     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -35.0940939792067       -11.1156390226947       -28.3243891117482     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.494740394722597       -5.21222702497686       -2.49428765259091     
**************************************************
     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
--------------------------------------------------
  1.049889835949326E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.85824841698651       4.507949488304126E-002 -7.622227508246305E-003
 -3.528361699246221E-012   7.77113489089158       7.986287013226899E-002
 -1.109238982036528E-012  2.644478816521810E-012   7.92371174363708     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.01321431535592        2.90744516321336        3.39302002181173     
   2.13220645614134        2.68058180644660        7.42055261634261     
   5.99440686490553        6.88228683234493        3.54277412417085     
   2.18610129525751        6.47631600876116        7.51410961235572     
   2.09649245205224        6.80912246011487        3.52518123892982     
   6.10365019746068        6.68225298422235        7.43560354178893     
   2.00137837767269        2.79487847323550        3.53823479192981     
   6.10143224381861        2.77857209528465        7.38077180168223     
   4.06692612119931       0.882281035816812        1.33263671404497     
  0.105880406691183       0.835794987348090        5.47618900608406     
  0.148186960206984       0.802322192643047        1.45990128012224     
   4.06000622967299       0.868487129764444        5.36237850557970     
   4.07150165056357        4.76652777712485        1.46715056819477     
  0.121092131128304        4.72352012903950        5.47060503329090     
  0.187663424247526        4.73089834523903        1.50565212978356     
   4.06308632289295        4.71475154217004        5.42305308285436     
   3.94128284328096       0.679113563963684        3.30472653116731     
  6.658287978925063E-003  0.516737799308988        7.41481538631828     
  0.209290108513073        1.07030511723751        3.42712757872386     
   4.20947051598337        1.21310590651070        7.31378865476000     
   6.03856310932880        1.03529591257765        1.57330508086044     
   2.03292740517730       0.639849156393241        5.53599733244581     
   2.12817463527869       0.569533557958432        1.22433704751664     
   6.00997864832328        1.14422913637236        5.27875517977686     
   7.80821379636840        4.52597010045661        3.48819063989028     
   3.83128086562831        4.41084292897193        7.42524958707371     
   4.28183952507759        5.01059380703986        3.41632040878867     
  0.301915117127907        5.01979258950243        7.47329305875892     
   2.12678573756123        5.12877703594030        1.66853405834576     
   6.06407996923284        4.47699238674316        5.60734738580730     
   5.99466742022832        4.52517567682524        1.14409326930809     
   2.09971519444201        4.97733559368963        5.16393559648600     
  0.362266253239141        2.78457820656594        1.27199904068914     
   3.82196406392089        2.76603269507916        5.24423431741176     
   7.75558836268508        6.70517145925150        1.82947104028986     
   4.38533376536712        6.66951431276916        5.52564882331819     
   4.41294049114313        6.67034426803147        1.22167625441815     
   7.72873191682824        6.73991981810890        5.24767616294322     
  0.356630964122733        2.77429778549344        5.66014572188750     
   3.74663102422310        2.77386781998366        1.66854375208038     
==================================================
     Total energy (eV)
--------------------------------------------------
  -279.604302417552     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.420874610405153      -0.315663948202448      -1.966976535874523E-002
  8.683140642414978E-003 -0.204178818696732      -4.969589875100144E-002
 -0.243656488834870      -0.211362088552391      -0.408412387590619     
  0.267306046116275       0.907057369846544      -0.669454853997418     
 -0.285519854645708      -0.184298263954451      -7.702067780119955E-002
  1.770247575695058E-002 -0.480012074662267      -0.157149671741096     
  0.110332565472109       0.276300482920835      -0.289785760629078     
  0.111564008250448      -8.683629684538524E-002  6.165982986417967E-002
  0.267780511758806      -0.614904117757543       0.991534599140203     
 -6.281542619946509E-002 -0.149332340904678      -0.953834257954256     
 -3.605890599021071E-003  0.294606790630527      -0.174598776936185     
 -0.161504099489683      -0.352018900278066       1.165660131662223E-002
  0.105383708935620      -0.774406334911291       2.308599827055804E-002
  0.451151771139561       0.463960058145277      -0.326384510173692     
  -1.07790265391142       0.374486581140292       0.330893819987498     
  0.339357021192891       0.222690095321470      -0.194503595388380     
 -7.365560698378219E-002 -6.005070155381492E-002  0.821246710573006     
  6.522513572478721E-002  0.479758518271656       6.661339881994253E-002
  0.211800836457762       1.379504261208794E-003  0.435287426563420     
 -9.261045341206070E-002 -0.758337459926095       0.221867950990433     
 -0.109844098229329       0.540872419817631      -0.121978425468967     
   1.03745273370405      -0.267239179054899       7.009242772357849E-002
 -0.249067525464634      -3.006003306195790E-002 -5.052271219587866E-003
  5.921597595161199E-002  2.491465936016107E-002 -0.149859565662720     
  0.190130780068261       1.990507896012853E-002 -0.234442665429672     
  5.308732584532146E-002  0.772105412689284      -0.367897907355252     
  0.120287192048444      -0.387189991855209       0.259411185511425     
 -7.032953830736653E-002 -0.396641556797787      -0.493753011137418     
 -8.905648050042810E-002 -0.583091474830801       0.135298011938109     
 -0.734042656680669       9.593273150058269E-002  5.814521716780707E-002
  0.745794685868140      -7.501457302444466E-002  0.613837766695953     
 -3.487909747329153E-003 -0.207006198697781       0.508720895581795     
  0.173159099193009      -0.112906477320859      -0.182540995976962     
 -0.254202083247074       0.793837789992519      -0.533880916082546     
  0.183623684811665      -0.279749454081830      -0.309293592551478     
 -0.359192700053336       0.181781913538586       0.727568970609243     
 -0.583637412302651       0.563234509343604      -0.122068067873407     
  0.126982854743634      -0.577185320277516       0.100208736973419     
  0.155011317273479       0.216553684973904       0.315531322782424     
  7.445081177342462E-002  0.873964568500913       8.847877499765648E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -10.9280469865943        8.55687304643496       -34.8314040388564     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.35469215198303       -6.92451755445673      -0.877024843356576     
**************************************************
     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
--------------------------------------------------
  1.049889835949326E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.84637086717922       4.796067691734311E-002 -1.187031451457651E-002
 -3.524736866589473E-012   7.76687526858424       8.436372567603981E-002
 -1.109678907379472E-012  2.642834844490789E-012   7.92646887195283     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.00542864535550        2.90867248787917        3.39209821965904     
   2.12224825390845        2.69119805373602        7.41380477944138     
   5.98238030239110        6.88225188086663        3.54190744321030     
   2.18985409632937        6.46415692213170        7.52277759781255     
   2.10487464515073        6.79896680018885        3.53339199978048     
   6.10475893557440        6.67540188587411        7.43231665425581     
   1.99491078626762        2.79923358107215        3.53922952265867     
   6.09997201277580        2.77604256293453        7.38228358310246     
   4.06954304450137       0.873019602021660        1.33115442206106     
  9.066282930983889E-002  0.838896066767564        5.47372376903121     
  0.152664052129339       0.795406254572174        1.45692256596547     
   4.05607786920538       0.859907793080232        5.35434957796733     
   4.06046161704925        4.75548999480269        1.46526409476012     
  0.125583157858479        4.71645524344319        5.47840638889944     
  0.175252918293228        4.73215784632610        1.51806245082714     
   4.05668649517123        4.71334347791302        5.42985852627417     
   3.92400501227058       0.685885188524005        3.29920901651628     
  2.383828040873910E-002  0.527480923875293        7.45511561749421     
  0.231570470994676        1.06155900025135        3.45891730737371     
   4.20240926541245        1.18700524497092        7.31049119702201     
   6.00681845574262        1.03494251446897        1.57366495808494     
   2.02387466633203       0.615473353832076        5.52983548396945     
   2.11227115202878       0.550049565522517        1.22785916368846     
   6.00367521994445        1.17081593051670        5.28586772681602     
   7.80579143260000        4.53615644007928        3.45498976907471     
   3.82467376272624        4.39397264498489        7.43779333359162     
   4.28270781377090        4.98685746072366        3.41593286115260     
  0.332099798301759        5.01610390500387        7.46766056209320     
   2.10341531646240        5.10341261342712        1.66926458714651     
   6.05582847634969        4.45659596715576        5.60165278667891     
   5.98557052270699        4.52569639410890        1.14417720120904     
   2.10031807673205        4.97352044276191        5.18319901805678     
  0.368201269600370        2.77948978812790        1.26625136215242     
   3.78728658450729        2.80167700145078        5.26993778466797     
   7.73638650772492        6.72284587187101        1.82658368647792     
   4.38336886758103        6.68104389868943        5.52080440642471     
   4.38527443499342        6.68072449671237        1.25158130227979     
   7.71259879739647        6.73401154138926        5.28295469052049     
  0.326115063078643        2.76456609999886        5.66533032336195     
   3.75128378834511        2.74947610714615        1.67430621318358     
==================================================
     Total energy (eV)
--------------------------------------------------
  -279.598366326973     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.428231017105587      -0.281902665755725      -2.005056106356713E-002
  2.158446548123000E-002 -0.346340561734156      -2.987178827379834E-002
 -0.196399492917346      -0.260113357636854      -0.363032001641860     
  0.313782871916569        1.04218747526360      -0.691183583717407     
 -0.331274311544574      -0.180724658365471      -0.111114871925532     
 -5.608721685290564E-002 -0.434883013579331      -3.014642707808687E-002
  0.178673173144899       0.238800943273673      -0.312284628259545     
  1.543254391629829E-002 -0.122111165253304       0.100041717936531     
 -0.272434545967487      -0.513931875917048       0.886756501907533     
  0.441062279250869      -0.367665241309590      -0.593246795422301     
 -0.128245832253751       0.632639168972302       0.268373384249719     
 -0.386199391288516       0.345749771497569       0.131848481810379     
  5.871087863166244E-002 -0.733772121468450       0.135647596987764     
  0.347807195543884       0.509407291054188      -0.456522194357284     
 -0.936046347200025       0.276514173324603      -0.190222173886345     
  0.417139001998224       0.381616809126848      -0.219369308074689     
 -2.820668617664872E-003 -7.461538467217470E-002  0.953320933667925     
 -0.119635115493818       0.393050568376398      -0.618013170569413     
  3.073730260453738E-002 -1.676320443447641E-002  4.102624887052547E-002
 -6.232144556998216E-002 -0.669201439719782       0.222940339821405     
  0.396276730093954       0.567407990779620      -5.696385811658086E-002
   1.07346131381657      -0.162058555610957       0.107928885523542     
  8.035798649315352E-003  3.668554113477102E-002  3.122731064179680E-002
 -0.191308421545789      -6.675589556799094E-002 -0.197871803282349     
  0.102035678954264      -1.742522599294845E-002  0.301539077011737     
  0.133613826731702       0.914275560745890      -0.433408927323936     
  9.042396038454512E-002 -0.303587964885277       0.356798698605801     
 -0.314466560993673      -0.518423315966177      -0.269238048051323     
  0.165025530232801      -0.503046514191473       0.205930856273206     
 -0.707703906163503       0.219524401438521       5.780980359293780E-002
  0.725053145727440      -2.125403726410924E-002  0.575680361614744     
 -9.571591130984163E-002 -0.147372764184583       0.411445242430550     
  7.995684492873334E-002 -6.360660298679952E-002 -7.915114865211827E-002
 -0.171832613933954      -0.109353423575925      -0.557212065473819     
  0.136881824552646      -0.649047629373038      -0.257967483801632     
 -0.289613810266643      -9.302746099409297E-002  0.715552188838576     
 -0.365747523387001       0.100343311292384      -0.306014596876173     
 -3.077189327818749E-002 -0.529139311494487      -4.419448840130258E-002
  0.332547172020574       0.347268494347580       0.303733346255886     
  2.660779449774947E-002   1.18380742786701       3.250975296755051E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -7.08075904280868        13.4031238032724       -34.4580569548933     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.83469497847977       -6.62466423765247       0.147943446149387     
**************************************************
     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
--------------------------------------------------
  1.049889835949326E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.83407202370584       5.138154020988206E-002 -1.674047364095456E-002
 -3.519949106816051E-012   7.76265291351554       8.935116629975122E-002
 -1.111356274326273E-012  2.647584257823597E-012   7.92920481617690     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.99600801709861        2.91001766524855        3.39011334676950     
   2.11280523218533        2.70082701154149        7.40719234335436     
   5.97013980762699        6.88207634719954        3.54015824605257     
   2.19427158813085        6.45533918398772        7.53013133169187     
   2.11179944802099        6.78774972928984        3.54237353409690     
   6.10596630531158        6.66794600602887        7.42948833133083     
   1.98943043125820        2.80489139673837        3.53924131863062     
   6.09851990414912        2.77276820420298        7.38342604546887     
   4.07122266874221       0.862200640192618        1.33186369012409     
  7.692223222501246E-002  0.841767747165902        5.46984124334733     
  0.156791736926477       0.790441414015324        1.45475568551378     
   4.05007077252277       0.852552567033974        5.34766598159965     
   4.04917052012998        4.74297032109631        1.46376705863918     
  0.130417271145285        4.71139687376302        5.48590154704896     
  0.160886346148846        4.73450371739033        1.52992551239140     
   4.05125342038521        4.71263166133680        5.43613567813426     
   3.90872763442388       0.692186421390429        3.30789034433536     
  4.002818131330542E-002  0.544616145074778        7.48769289196650     
  0.255765352527434        1.05223209262585        3.48798368435163     
   4.19499503371143        1.15053047420110        7.30857565262178     
   5.97913227643498        1.04503764859935        1.57026888742222     
   2.02931436627714       0.588729602123618        5.52462169430257     
   2.09473177391783       0.532679210055706        1.23218132284474     
   5.99533631489762        1.19307541898367        5.29112369952355     
   7.80440174417207        4.54766774382429        3.42523807500861     
   3.82260720876547        4.39156281991144        7.44538013471481     
   4.28483066698193        4.95897111576299        3.41981224246290     
  0.355647195811089        5.00564956246057        7.45915593967630     
   2.08396207867873        5.07215664904225        1.67374523190630     
   6.03634157068351        4.43966924061824        5.59403990140115     
   5.98508919730421        4.52520688504923        1.15220256372967     
   2.09783211338628        4.96720497937952        5.21032618154931     
  0.377498835300272        2.77436837132804        1.26112004214864     
   3.74953565824003        2.83527470342465        5.28564299182910     
   7.71771648189471        6.73224040995835        1.81879501707016     
   4.37752061222607        6.69164746251403        5.52680289664184     
   4.35228091308825        6.69187836223799        1.27516407081050     
   7.69523088169164        6.72149070204246        5.31572694287249     
  0.302009047304912        2.76011661889404        5.67462479094774     
   3.75389872033548        2.74233533201850        1.68032866143478     
==================================================
     Total energy (eV)
--------------------------------------------------
  -279.545250718595     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.430479948701879      -0.239958376408110      -2.128906359898960E-002
  6.182408335817287E-002 -0.439778912453295       1.098614855580170E-002
 -0.165104680125345      -0.312606854520279      -0.304061019583263     
  0.330998823189192        1.12828831681640      -0.680145051200550     
 -0.367302350598806      -0.190464462981100      -0.143773449154934     
 -0.121216620352927      -0.381346926253831       7.288988109379431E-002
  0.232455217888694       0.208303056567098      -0.355789153238818     
 -7.314560552094890E-002 -0.134468804521164       0.145996636671207     
 -0.822960303663780      -0.184850880901473       0.823097283433988     
   1.01572476658263      -0.583452081665708      -0.266422078333870     
 -0.223762518650448       0.912371664311464       0.672333817197880     
 -0.539681065892067       0.857746388889603       0.291294786416167     
  7.237238489750694E-002 -0.618811732968311       0.265813467167313     
  0.142850425263076       0.465426552571573      -0.554360923549969     
 -0.693796097913055       8.383968211311335E-002 -0.752913312043919     
  0.431815716267568       0.597509694165482      -0.225398059326757     
  6.755136196021672E-002 -6.919525526787501E-002  0.849323875076988     
 -0.298283140479207       0.267167284468923       -1.20900172568773     
 -0.143659589928767      -4.461926987883866E-002 -0.326239247761831     
 -1.858442059714587E-002 -0.491594050434933       0.240027546167289     
  0.845115916525084       0.537135145409905       2.151019237875227E-002
  0.855280146997762      -4.590404947679989E-002  0.150351642026925     
  0.277067679854587       9.171398644985089E-002  9.255799483364539E-002
 -0.388090293955304      -0.134388829329512      -0.248440984823616     
 -5.797410422365188E-003 -7.923475865858406E-002  0.861551562838513     
  0.182137510039439       0.931935929916491      -0.449175064317896     
  5.260673409291857E-002 -0.173373890532612       0.388985230536232     
 -0.499228338792938      -0.580334589100870      -2.817431482663055E-002
  0.364122944314672      -0.367725125444448       0.233413316755748     
 -0.500379136815907       0.310105955268596       6.265998191778210E-002
  0.560551631684568       2.965271306175083E-002  0.499229678660760     
 -0.144676165943913      -3.791033950737565E-002  0.264549352033702     
 -2.231541058511485E-002 -1.465500395460939E-002  3.663153760561915E-002
 -7.079688698169494E-002 -0.910198406821092      -0.524793964481610     
  5.801453240146283E-002 -0.831977191701907      -0.183345911518681     
 -0.194382221557615      -0.377768627249350       0.643381961336709     
 -0.138154892403669      -0.375957502656278      -0.395442199385039     
 -0.153463859777023      -0.299782217299690      -0.176910114509283     
  0.461660810131489       0.360480842065401       0.255927176647583     
  8.166419049893361E-003   1.14157063017061      -4.380552497249673E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.52485256607985        18.5395193010403       -30.6614162821607     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.75534372515657       -6.68880942047814        1.29358565886126     
**************************************************
     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
--------------------------------------------------
  1.020466671714427E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.90990611159105      -1.336049756409824E-002  8.128632541090092E-002
 -3.314945089526065E-012   7.83784720938008      -5.722796926611049E-002
 -1.143619096461178E-012  2.221743673921257E-012   7.76969075463100     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.94987210879947        2.68003912172188        3.30259214773962     
   2.16098782728558        2.51212715117609        7.29869230453137     
   5.91825246660258        6.80163343348426        3.36196854552430     
   2.21887548777850        6.52398017268277        7.25515215284259     
   2.05516488949250        6.55688865524235        3.39973736148686     
   6.11510262180942        6.53934028549314        7.26518975317631     
   2.06962011773783        2.69224657523291        3.37070433277603     
   6.18830077027138        2.68010987136484        7.28328224582104     
   4.04001592862289       0.636930673116946        1.48236463957650     
  0.150595930104969       0.756569058994582        5.33518684879293     
  7.912700203200265E-002  0.706078793656099        1.41016996553999     
   4.07895244448113       0.683642731921767        5.39619324128442     
   4.04499205257716        4.61416711836088        1.52774238751023     
  7.994956839908664E-002   4.67835519367892        5.34187391463183     
  0.120532502401527        4.58311518918541        1.45177966343827     
   4.03134394551731        4.61048547717903        5.39338983851989     
   3.85889385056361       0.458880852808556        3.45061698738709     
   7.81814949877705       0.531105127068078        7.33656679215578     
  0.381109758091301       0.686169787628818        3.42192118896547     
   4.33339702737089       0.806182525820899        7.30625245061451     
   6.00388734085769       0.825092358575580        1.66637543442084     
   2.09976143824249       0.499238474924704        5.46708415936636     
   2.02291766999452       0.496241615750339        1.21537166875412     
   6.10660229250536       0.933418137533763        5.14284014040168     
   7.83178081085714        4.35881157567524        3.50859158878068     
   3.90438818394127        4.44499414740101        7.35623704892617     
   4.21365994741087        4.80577329788133        3.44806090811891     
  0.258279221128975        4.87442425422199        7.25476093489490     
   2.11289372637952        4.85570365517996        1.64970535710441     
   5.98724920344289        4.50547923535185        5.62587704827906     
   6.05077598948454        4.35719384001841        1.31697987517473     
   2.02823578577898        4.88205641622871        5.16046906226387     
  0.342076441121682        2.66114785640622        1.28403924525828     
   3.89301244573965        2.74124033231337        5.10448014411255     
   7.74333704534109        6.55877666439850        1.67310695092299     
   4.20504242124483        6.59441697241550        5.60031502102769     
   4.32999502341830        6.53765366891501        1.19097154411942     
   7.71826850756079        6.62649205468161        5.05454222312739     
  0.333199007569860        2.69641582933133        5.66558789951223     
   3.91019102998106        2.64187211576429        1.72848670549889     
==================================================
     Total energy (eV)
--------------------------------------------------
  -279.493515536429     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -8.110515065414124E-002  0.365909172902334       0.595971516277419     
  0.341353523872309       0.281137935750915       6.999015327977531E-002
  0.382667906293579      -0.757171698187014       0.230382215005293     
 -0.193792395464239      -0.252214222419188       3.945286468960909E-002
 -0.482662639565181       0.577024925460490      -2.677935918863530E-002
  3.512656579374707E-002 -0.126276052245033       9.159288231198075E-002
 -0.340678627283123      -9.136228031786080E-002  0.289255759341281     
 -0.424357980259458      -0.412717812856259       7.962684623204634E-002
 -1.704774817441375E-002  0.659412606390171      -9.811695879287828E-002
 -0.685187136467429      -0.816398525429630      -0.425411751931509     
  0.184942747620060      -0.989881532677699        1.14946421218658     
  0.214617220989470       0.844266527078373      -0.551339720357614     
  0.895384599260615      -0.203889593948709      -0.864912177559257     
 -0.241514071239232      -0.118694358861386      -0.659805052484953     
 -0.537081392704754        1.54029739857734       6.494623429525716E-002
  0.301431971384133        1.06346836469752      -0.108339678153192     
 -1.651038276508465E-002  1.077872317335595E-002 -0.351842277286826     
 -0.100330831658387      -3.779511160023184E-002 -2.607010449717370E-002
  5.343541065372293E-002   1.17440780731591       -1.05003834888319     
 -0.165423332724766       0.718364090479762       0.275257469893930     
  0.308554022682977       0.363861295868650       0.143663314965230     
  0.159272040081166       6.285403475337346E-002  0.705958417485416     
  0.840863847342249       4.514928673970383E-002  3.750859794453270E-002
 -0.618665413111347       0.208200748765212       0.101142449526710     
  0.107401135379789      -0.340536649064176      -0.510083435619301     
 -0.536440385589130      -0.510470647320389      -0.433928422482922     
  0.252175043949221       0.410275638555021       8.797934501083869E-002
  0.162730831252254       0.146252990933219       0.467312411816439     
 -0.544263605723901      -0.254953248649781      -9.235841099267771E-002
  0.381028963076863      -0.241175685728125      -9.242675531317522E-002
  1.571973097211867E-002  4.206308218048402E-002  0.150046288705361     
  0.505184988597419      -0.249708807197061       0.182469453523637     
  6.086011460520211E-002 -0.319573675867564      -0.122274240642782     
 -0.192082965646966       -1.64718567144360       0.254189381187614     
  0.231426859027362      -0.215568372262690      -0.127384075579451     
  0.144054201971301      -0.349521262934752      -0.164650578459673     
 -0.503811837677543       8.991048003786177E-002  0.470576285889705     
  0.417807387857787      -0.638164888596920       0.819925863390969     
  3.797184008878757E-002  0.204734670898791      -0.453680161010561     
 -0.353035180147566      -0.244442625138836      -0.147613324992885     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -27.4688334505140       -3.30522879611089        31.0722458456973     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.16529676998984        8.15821729033284       -7.65107683579659     
**************************************************
     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
--------------------------------------------------
  1.020466671714427E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.90790351207341      -5.430839109144692E-003  7.477792874450175E-002
 -3.313170014336850E-012   7.83500227389609      -5.441902099094570E-002
 -1.146429190468123E-012  2.228134727382844E-012   7.77428881342003     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.94627821241846        2.68576743283344        3.30187335143955     
   2.15591015614196        2.52653971396474        7.30417561765851     
   5.90451257419264        6.80078140813097        3.35891821362947     
   2.21957639621633        6.52229269475733        7.26182357025064     
   2.04922680763694        6.54310328075256        3.41264420587412     
   6.10520524488066        6.54469777741537        7.27075560345649     
   2.05927238807959        2.69327924213907        3.36289799645144     
   6.18262269337404        2.67298867246490        7.27589204457825     
   4.03541433614561       0.640000454754607        1.48625223163435     
  0.150712521444103       0.755517731811818        5.33646113086572     
  7.545547849271962E-002  0.696726830431831        1.41266111779099     
   4.07916200332435       0.687272012203898        5.40105123585224     
   4.04977678536110        4.61175339335405        1.52292293673567     
  7.568126146707425E-002   4.67846965018469        5.33823316399632     
  0.115806213555325        4.57034123551935        1.45158817967733     
   4.03262273627176        4.61913000423921        5.40823438936752     
   3.85482782341184       0.450787533384209        3.43245616339390     
   7.81506099406381       0.546289482627086        7.34890912536830     
  0.383587322557618       0.671721649171346        3.42913626399224     
   4.31586574601788       0.832439758118365        7.31910095721512     
   6.01237540083353       0.853817030507415        1.65997342153467     
   2.10137018641362       0.481173972581467        5.48674924006222     
   2.03985621851650       0.510604592843879        1.20578063841981     
   6.11001043870158       0.927402363333603        5.15559076691808     
   7.85045199521410        4.37242462369690        3.47694517721692     
   3.91297421599019        4.43928336777774        7.35049147359218     
   4.20145312328364        4.81380911745360        3.46637366883242     
  0.267483482300028        4.88698262281341        7.24490674113157     
   2.12327101893718        4.82833815251394        1.66461412756198     
   5.98463870525945        4.49424882042713        5.60336003207025     
   6.06342916428872        4.35609384268407        1.31408199470578     
   2.02765665252657        4.89274275094242        5.15236495470515     
  0.333909062949911        2.65314882383564        1.24079929224497     
   3.88666540509802        2.73250613198395        5.10790511996292     
   7.72604187673464        6.55518694596051        1.69272263643743     
   4.22223971795636        6.59590900078901        5.60904366371077     
   4.33808857562611        6.55796845684379        1.20177513532781     
   7.73892435523062        6.62765069027488        5.05178356658421     
  0.332636927926528        2.71152532874548        5.63910997032310     
   3.90271328585799        2.67671916120572        1.73447312958408     
==================================================
     Total energy (eV)
--------------------------------------------------
  -279.547548072027     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -8.602629455128898E-002  0.393993396333177       0.672118476566830     
  0.328679352703879       0.205477056590219      -2.867517957538729E-002
  0.453738378072296      -0.743338052363933       0.317684914480855     
 -0.214693252443903      -0.204485536485611       4.443255043375866E-002
 -0.467821999021817       0.631219593151734      -0.143816099094776     
  0.179472646328985      -0.111893098407037       7.102659806174523E-002
 -0.286101811319527      -8.286281808342423E-002  0.357221766102782     
 -0.379285993755323      -0.386063775165599       8.963943550351945E-002
  0.115187461578486        1.00069142503937      -0.261036351483192     
 -0.525067895691874      -0.828327969928040      -0.199941515619403     
  0.443606262674163      -0.891488417810609        1.25974917729531     
  9.301266631824409E-002  0.836753807671535      -0.635688845115649     
  0.902426753859595       0.180041919281631      -0.550965953996035     
 -7.345523942620463E-002 -4.290737455379404E-002 -0.752152852011392     
 -0.310000781364299        1.69846323860748      -0.194949580723381     
  0.176084649261736       0.699722189039602      -0.553170067143063     
 -1.018156026567890E-002  8.150392775012329E-002  5.283933853277954E-002
 -0.128635833320785      -0.105074585558720      -0.344281492476639     
  5.345922422219270E-002   1.25898544958580       -1.16945869926856     
 -0.101738347934913       0.651665185881185       0.127091266367688     
  0.112547151993337       0.279345242490228       0.168600275903731     
  0.158229204278054       0.148694086859941       0.621343733167099     
  0.495318044901982      -1.402271937960909E-002  0.100697811873033     
 -0.718849496455674       0.254374755815388       2.898112874655153E-002
  1.904960140662933E-003 -0.446394224491194      -0.177592320388883     
 -0.513411421827127      -0.428555902140703      -0.100371201691996     
  0.313983127498400       0.409064958399019      -0.270363454832754     
  9.426530933351353E-002  0.106809047140426       0.672750505434487     
 -0.694168725100507      -0.133992978454626      -0.209510095092990     
  0.468601039179671      -0.200580757924027      -2.907090624986871E-002
 -0.199740650822866       5.152727643024996E-002  0.103272690974388     
  0.486081046676564      -0.365368234121476       0.367103399686867     
  4.440440077594020E-002 -0.331912039016343       3.053094771118618E-002
 -0.189925849621731       -1.37386537180751       0.261898184097747     
  0.343368341261649      -0.172886744405076      -0.276930865929521     
  0.104892759339275      -0.323527207272366      -0.121488384206086     
 -0.501843567160993      -0.274288835222797       0.383033104626351     
  0.242659614020858      -0.567588113067059       0.787509427772565     
  6.425689853989427E-002 -7.620846957998342E-002 -0.360151592338119     
 -0.280578970822941      -0.781548326831108      -0.145296145343580     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -26.9336053478573       -3.07093412132560        29.5869851898750     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.556495591882468        5.77465530050022       -8.00141165740399     
**************************************************
     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
--------------------------------------------------
  1.020466671714427E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.80551457231048       0.168214345245710      -6.848439091781816E-002
 -3.341845924291848E-012   7.82386694727927      -4.674874600451872E-002
 -1.195409208948164E-012  2.214374082056910E-012   7.87410723521344     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.82282122470562        2.73581787429147        3.40497711752286     
   2.13275080316143        2.63103171192136        7.34032442379597     
   5.90053100907227        6.65607579239548        3.36129867303258     
   2.12865179331227        6.56288899141162        7.32866106174237     
   1.89724975973901        6.74545876661371        3.29861184226123     
   5.99606500675947        6.43014295507748        7.30071305881261     
   1.97831797478088        2.65604866974165        3.43159504046842     
   5.97746380984086        2.65181956717427        7.41837187793227     
   3.98310192628193       0.752512705597252        1.41343560503544     
  1.663652642723257E-002  0.612643280877124        5.47237165995426     
  2.309795123351458E-002  0.655027622767146        1.48558395951521     
   3.97354027601752       0.641340422387955        5.37028538719165     
   4.00034482133662        4.60180888573396        1.42019186879819     
  4.298178378637500E-002   4.53787777601503        5.41249599746227     
  9.561463298092662E-002   4.53685329660008        1.49722152873986     
   3.91859078828799        4.64818836380916        5.30882172948665     
   3.86201067435421       0.401991076672836        3.42155039369620     
   7.59287595579638       0.561230745276221        7.31893956817054     
  0.122863882468100       0.733768677278659        3.44863640362669     
   4.00470086091408       0.960799714007677        7.30033300850407     
   5.88957995724085        1.17698090866764        1.53206668956011     
   2.01225229627394       0.329446407994839        5.52397469394532     
   1.93407448527543       0.363741589548205        1.33360780557249     
   5.88553458633370        1.02162110123179        5.14396234334220     
   7.65163260761335        4.57020598260667        3.42680346306672     
   3.87445783839609        4.49930942119061        7.30506974139577     
   4.09059994269811        4.89222590128444        3.35129535522781     
  0.238982731305455        4.64872007283859        7.39197619408902     
   2.02038101697606        4.96598827015973        1.66899117848477     
   5.87641949279230        4.41743789101289        5.55066211083093     
   5.93858035299040        4.36330608751346        1.24665509618703     
   1.98841961596939        4.80044851222692        5.13331061040948     
  0.279974958689284        2.59418031432031        1.24208442248151     
   3.66603770428234        2.66034973298499        5.12904569833567     
   7.57279580072643        6.70960004310759        1.63719033878683     
   4.25558720257153        6.54904955314391        5.62010617765185     
   4.25745941523155        6.55195426379680        1.09622343030111     
   7.52937139717166        6.66578561821482        5.11936448018212     
  0.380001745394156        2.52996250596518        5.59690352217814     
   3.62375257697663        2.62603613607439        1.64666388747195     
==================================================
     Total energy (eV)
--------------------------------------------------
  -279.554064370921     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  7.526490358608730E-002  0.450741352819360       0.265449997881707     
 -0.226370179859298       0.100777639145322      -7.833892241701103E-002
 -0.495911614197861       3.561515937113365E-002 -6.005483457574714E-002
 -2.284537271493891E-002 -0.631465426702090       0.114582658215719     
  2.320426505977663E-002 -0.808129071517445       0.697168546077098     
  0.230408296253798      -5.876617053901005E-004  0.105887096488037     
 -0.760386519431501       0.137630006928487       0.105020666607919     
  1.383968120571706E-002  6.353201427590612E-002 -0.965976686948876     
 -0.613780001493456       -1.82955575316914       0.250868526535574     
  0.320551314197546      -0.137480599239269      -0.972979998126965     
 -0.285237855750703      -0.224087152333433      -0.259109928417570     
 -0.267764451705450       0.975280293475526      -5.792413349130903E-002
 -0.916344406014831       0.846664523678155      -7.183861073242537E-002
  0.107323057186609      -0.280335461288777       0.162538323107335     
 -0.273078399271674       0.564260175809773       7.727681693584595E-002
  0.652631436648211      -0.581807786809981       0.411179291678650     
  1.888990735243689E-003  0.321181848956067      -0.574361288410401     
  0.189736147702870       6.467937018922187E-002  0.365984818060833     
  0.295983778641097       0.709609843027319       0.285702267127685     
  0.307757766851239       9.959571729012057E-002  0.589980715075376     
 -0.101661727617270      -0.514996152515799       0.107787139764602     
 -0.333219539465957       0.149843113243847      -1.771640045484064E-002
   1.05045453173769       0.444769029115147      -0.189565448531308     
  0.135078822283837      -5.803768441638981E-002  0.428735639732014     
 -0.110514840311313      -0.530067856085388      -0.910441155431161     
 -0.590576723015801      -0.615112850645684       2.243120007193007E-002
  0.390317715424993      -0.215021990633532       0.404249248647327     
  0.281236929197247       0.489212372974258      -6.795081155732785E-002
  0.111806796424627      -0.823905761048341      -0.553218346016913     
  0.470914089207251      -0.272024210589715      -0.154374258106839     
  4.975487887805811E-002  0.163805960863426       0.267151823686117     
 -0.268574731472575       0.350213273632263       0.139011620848663     
  0.504654437509377      -5.189221755053511E-002  0.206489551699241     
  0.297079474817968      -0.219367747593211       5.564601391475182E-002
  2.229253651166079E-002 -0.631733846021679      -0.551918891297335     
 -0.304873546078741       0.456981305648958      -0.404003322045438     
 -0.182249987011866       0.683712772420442       0.459058808273777     
  0.385669237245195      -0.384259905195417       0.541199122776891     
 -0.360294434683851       0.644652282340234      -7.840202434056379E-002
  0.194245025258694        1.04346843934690      -8.914014990282781E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   2.92031588965408       -9.35894589011573        7.51868781495630     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -13.6012546966638        7.48519112881333        7.32332497813433     
**************************************************
     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
--------------------------------------------------
  1.020466671714427E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.80756991285136       0.162908821786762      -6.933867681581116E-002
 -3.348405519743422E-012   7.82878338975018      -4.531893069684404E-002
 -1.194629407282522E-012  2.213999565739403E-012   7.86616260146305     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.82206747401000        2.72434012823464        3.40447222426616     
   2.13672226523274        2.61006201938639        7.33212256582681     
   5.90505113859509        6.65832292797763        3.35656861372006     
   2.12878536472807        6.56749103566334        7.31786602399818     
   1.90846994273500        6.75001467397562        3.29166480790775     
   5.99613630109791        6.42378741872975        7.28864355939762     
   1.98146327105357        2.64998161112515        3.42555153122211     
   5.97150756536061        2.65682799639222        7.41693382278888     
   3.98790771042797       0.743459548054273        1.40482786345121     
  1.957473009863775E-002  0.621982718104332        5.46303303153117     
  1.444483114790843E-002  0.648302434482623        1.48285554410208     
   3.98691838686579       0.637735801763109        5.37358205042426     
   3.99692662763246        4.59763739724165        1.42874702570553     
  4.042682923506746E-002   4.53536896060905        5.41146220730398     
  9.145777111863382E-002   4.53327879054824        1.50061132100037     
   3.92293017074004        4.63593842148238        5.30833074618221     
   3.86018001351312       0.420857287889365        3.40571417886972     
   7.57802989273036       0.569110999755063        7.32404510763639     
  0.115239692451163       0.731786242402537        3.46588482798112     
   4.00066772883894       0.966536305064560        7.29292880936952     
   5.85760186224023        1.15395790933322        1.51245715583552     
   2.01203847430004       0.332665780293460        5.51525254066125     
   1.92750727151157       0.343645332430487        1.34313385864955     
   5.89873704283025        1.03054778557595        5.11977316959002     
   7.62544111890090        4.57855044705639        3.41887470830307     
   3.84825174496454        4.50069166481127        7.29643240864459     
   4.09572033620224        4.83815551358807        3.35719248442063     
  0.223729014232433        4.64643568441615        7.36876318287960     
   2.03564944556136        4.95497217091878        1.67941756069160     
   5.86049010662139        4.39847271195007        5.56039192742801     
   5.95971462324852        4.35452875699033        1.24026494716121     
   1.96869142224711        4.83560564695334        5.12194030027573     
  0.294226797574614        2.59554336393942        1.24238106776696     
   3.66704094308697        2.68372930195599        5.11829832183960     
   7.58935720451488        6.69984854238392        1.63125952108658     
   4.20686067036530        6.55812147906077        5.61268280309605     
   4.25343405580550        6.58192614470797        1.08020039542324     
   7.52419358492032        6.64745105321766        5.11682773316127     
  0.414354913930725        2.54163277432496        5.60316568015297     
   3.59190993448935        2.63760775225547        1.65076957559558     
==================================================
     Total energy (eV)
--------------------------------------------------
  -279.531589999769     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  3.564298007043946E-002  0.505063068522585       0.125251085278106     
 -0.246800621447435       0.200247561274937       3.802644184627743E-003
 -0.507277569703479      -2.047476569813559E-003 -8.922159545262306E-002
 -7.425837033852822E-002 -0.704716543027095       9.460790029380746E-002
 -2.337900844001704E-002 -0.810968420604829       0.793162931958867     
  0.196612321698458       1.028994941242911E-002  5.970292086827041E-002
 -0.816258955189838       0.144241556062895       0.155659577707657     
  7.809877015678390E-002 -2.353142554701879E-003 -0.996543488225396     
  -1.14155401404083       -1.43289126340162       0.364889648874231     
  0.406363778886116      -0.330547903846634      -0.674168133370621     
 -0.230505169168981      -9.175231933430626E-002 -0.103784125052995     
 -0.548168789186752        1.20520729746544      -0.444437567278182     
 -0.774023773152029       0.894229298451988      -0.314810505710892     
  0.148846440445846      -0.242255417048458      -8.444106144092899E-002
  5.560389319490326E-002  0.567061709534315      -8.482381287640157E-002
  9.694929998608362E-002 -0.274637298472954       0.405464330644849     
  6.048792501295102E-002  0.237183457915537      -0.356786870933456     
  0.218210127121419       3.447541774770314E-002  6.335038389799191E-002
  0.291666423892671       0.679943372989309      -8.235850068631467E-002
  0.351172862015351       9.501756336072223E-002  0.558360262189389     
  0.525297428214233      -0.334720920165837       0.252970041636055     
 -0.266625004457920       0.202849581680010       1.712940021096613E-002
   1.01803535998106       0.565726028139902      -0.274721865557697     
 -2.951399295165012E-002 -0.186410080452218       0.614858234825149     
 -7.521533232143636E-002 -0.601661536757297      -0.773522902143345     
 -0.505288664116574      -0.567331975054370       0.213601834389001     
  0.523883731147495       7.858149448511857E-002  0.299272057465706     
  0.338457628239546       0.502709789282781       0.274886773206794     
 -0.157898045977090      -0.745033021030081      -0.562593502110038     
  0.702187297753301      -0.190338584719719      -0.185713920090390     
 -0.368151691523722       0.263209319881773       0.279485130900525     
  2.838552311551187E-002  0.182868180258768       0.157438188193459     
  0.369536502194206      -0.185268415184834       0.270262472891752     
  0.327306509949005      -0.597734082368517       0.158067697974989     
 -0.115099494924016      -0.585011258795189      -0.491452902099109     
  6.133379510941751E-002  0.196282375413765      -0.309883924319033     
 -0.141426313191697       0.229026037861414       0.570799488396852     
  0.297396678054827      -1.251854339504068E-002  0.599160060590455     
 -0.588931912661343       0.466225852773395      -0.224714789993044     
  0.479827035555369       0.638928466124509      -0.281360138058192     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.58459930570268       -11.1541891136655        11.5590631660391     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -13.6624364283619        6.28718342533705        7.32704202179308     
**************************************************
     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
--------------------------------------------------
  1.020466671714427E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.79021315245274      -0.101630143103917       2.852501619615606E-002
 -2.739373263389150E-012   7.82423199440579      -0.108054283641044     
 -1.115774187600302E-012  2.438754826844405E-012   7.89564971397484     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.80916533497650        2.22127908112650        3.40737192134072     
   1.98831764687075        2.29037468505251        7.46640491618310     
   5.70914066578896        6.27379242434161        3.47097210556163     
   2.05995873792381        6.14005246877463        7.47522316512272     
   1.82264269382022        6.31084806834041        3.43498688232171     
   5.93996076848698        6.15114807051477        7.42633974419664     
   1.84491238723900        2.47277959140500        3.46813332103207     
   6.01221755852002        2.19028476321395        7.33020472935033     
   3.91985983283126       0.348450063543182        1.52234222133011     
  1.325010602808112E-002  0.393969381769885        5.43776810746879     
  4.727446003432270E-003  0.475460271279244        1.45526048426571     
   3.85898243267447       0.347007165841461        5.47634683503783     
   3.87804214510187        4.25249195178050        1.53986345630526     
   7.77872146678772        4.25438087197319        5.48035591147765     
   7.76975729747573        4.22314234646680        1.51777187887104     
   3.88605798430479        4.30253319978209        5.47319247753695     
   3.75902985594385       0.150490428846836        3.51387840577224     
   7.53291259971554       0.145795889692667        7.43350644715235     
  0.249952727162412       0.581190373815860        3.39156071152408     
   4.13747711074442       0.558420972155771        7.46738592397540     
   5.86642854841234       0.475310019131649        1.79258581516642     
   1.95509717070230       0.220130967712853        5.78948435321940     
   1.97649480711711       0.175280973960515        1.28632491424601     
   5.79237590398453       0.524245182466894        5.19941023154501     
   7.51035642146802        4.04938643279038        3.52628149535069     
   3.63655166688199        4.05366806555366        7.40968527724685     
   4.22728794029418        4.43406485145731        3.47998659223027     
  0.273689063981780        4.41245236176330        7.43528681399087     
   1.88531448781865        4.55178217588871        1.84391381471384     
   5.80331899777772        4.06889712763390        5.84106413066398     
   5.82775954541251        3.84797632001482        1.20344691196708     
   1.97001363098716        4.57646897630367        5.11517519667216     
  0.238670733061995        2.36232856553584        1.16820034873253     
   3.43617809891757        2.26789476831812        5.33770776537278     
   7.55921496612155        6.19725408804432        1.65156574839114     
   4.14875886864823        6.23909335899939        5.65710932535884     
   4.06421489482630        6.17833627765324        1.18234230651123     
   7.58722476405138        6.20760401582196        5.23218815700509     
  0.180672980411242        2.38232703845806        5.52452317645654     
   3.64050877136526        2.33552247477537        1.77602914336190     
==================================================
     Total energy (eV)
--------------------------------------------------
  -279.511160001312     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.280465316657359       0.817147248415982       0.466730649799031     
  0.395607273974697      -0.418863775627590      -0.633825054715567     
  0.772326799382248       0.314876829919853      -0.170109560936434     
 -8.628782309276866E-003  0.185696322788876      -0.443587038340026     
 -0.104228579391123       0.687637048872437      -2.981800295766865E-002
 -0.263201305012182      -0.396430795131345       2.102050688072143E-002
  1.036791507889142E-002  4.882214628102504E-002  0.213102131441023     
 -0.341068596862983      -1.938557880599583E-002  0.183293146399765     
 -0.464926633235652       0.349129661299483      -1.629658112938665E-002
 -0.197301605212266       0.862474058860179      -0.166860446352834     
  0.462999843922286       -1.73382993980450       0.506452454913882     
  0.111257855458267       0.484391962131713       0.569552617865432     
  0.439382846954136      -0.250777359398858      -0.851569393909445     
 -2.852595698637377E-002 -0.378771274258710      -0.321436077221260     
 -0.689700326544360      -7.058560073087290E-002  0.108805289648875     
 -0.130937015963753       -1.10531903900920      -0.342642636926951     
 -0.436181869805972      -0.280244206282638      -7.369491229583242E-002
  0.174439537189683       0.121403048045213      -0.122715568681145     
  1.263334210825711E-002  0.117991362486597       0.916866460363019     
  3.336924944458651E-002  2.836769401992475E-002 -0.188903851845447     
 -0.162364115738245       2.199613473950296E-002 -0.414733003779009     
 -0.571681202013258      -0.707890672041562      -0.101189448634277     
 -0.334304846268361       7.068989728767873E-002 -1.844617673951893E-002
  0.680908214350465       0.184480039809060       0.165445474493725     
 -6.248534303495616E-002  9.558306924424317E-003 -0.533648982875420     
 -0.281775959918166       0.329412483624216       0.493599174313597     
 -0.366493300477543      -0.340461879040221       0.344502496015041     
  8.493629347450676E-002  0.436099176257608      -0.375585005554932     
  0.845286534372872      -0.379311584859682      -0.483752132701102     
  0.470621881410794       0.109930107020956      -0.575579664491220     
 -5.346211950837833E-002  0.797496657228624       0.521565978942612     
 -0.347431236619780      -0.110199861140939       0.423169752200551     
 -0.352202924685697       0.501096185060681       0.851867416820750     
   1.03568455154598       0.888542796576727      -0.284247035652043     
 -0.133263937573239      -0.204935818573121      -9.366309837347626E-002
 -0.101323183250877      -0.137558758542222      -8.294812279683694E-002
  0.270663920013995       0.404385230939079       0.355818340005970     
 -0.221952153437163      -0.494946740194832      -4.760004680219233E-002
  0.105683601142882      -0.130952580171308       0.340698323278536     
  2.783638130533718E-002 -0.619539327206389      -0.106623866950766     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   4.57441092271202        11.5336821030252       -19.0725273630216     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   17.9485682399098        10.9241002650094       -5.16222548587564     
**************************************************
     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
--------------------------------------------------
  1.021849103570103E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.81620389344288      -6.401235808664295E-002  5.194282690490083E-002
 -2.418369139457467E-012   7.88360953203553      -6.441066698466007E-002
 -8.364438774093075E-013  2.676059608995595E-012   7.89658490106481     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.84220428366303        2.27092633829665        3.47986583072749     
   2.02043271803139        2.21524134780990        7.47776946373455     
   5.77311649430668        6.20539578839926        3.54812519699074     
   2.04583012564213        6.24160058304108        7.49413468894084     
   1.66407658594205        6.47166512070030        3.42906156346627     
   5.94812685972403        6.12836129374110        7.53203337233919     
   1.92026891894543        2.45770790050400        3.46284361217437     
   6.04381193276411        2.31822567127594        7.41240960826183     
   3.86425826173994       0.362614247108887        1.62069829567643     
  1.148154467824992E-002  0.467507694253992        5.41076093940949     
   7.74586127556257       0.322596263874664        1.52870646578468     
   3.94840778575145       0.425713247417425        5.55796596281847     
   3.90652265556713        4.33519941672412        1.54746227334470     
   7.77061962826221        4.30438766478145        5.41049683771069     
   7.80924292992142        4.27337260922418        1.51894003734439     
   3.84258365419450        4.32440676430921        5.56525377214596     
   3.64518689900892       7.913616281459544E-002   3.57468685482040     
   7.62547622205725       0.195572475182473        7.43950919178677     
  0.164396045860452       0.667440041058412        3.50524289881771     
   4.09998212208136       0.659465950981940        7.48196397001072     
   5.81773840989865       0.568952506023892        1.72278433210751     
   1.97064332074080       7.336026073751142E-002   5.63469405699864     
   1.93753524893168       0.214131877314813        1.29880934779444     
   5.87340809781121       0.595229174666488        5.29889611630451     
   7.61434018750738        3.98077148722473        3.47217016140945     
   3.51446761276217        4.24037626822583        7.45553295944552     
   4.16375615191400        4.30644858769121        3.61120458232139     
  0.212765138259719        4.59153616896555        7.36789167121692     
   1.95979557262756        4.60805278674802        1.73684426134330     
   5.85892124207397        4.16982913469831        5.73539606131505     
   5.79307349923938        4.19706449873081        1.28541027917683     
   1.94347091730902        4.54371331431184        5.19457094345712     
  0.187433807897248        2.38112988398699        1.38081778769855     
   3.87535264287526        2.37294802362857        5.32744684476061     
   7.54185095286923        6.23581949191539        1.72938907972475     
   4.13181072902155        6.36890764791271        5.70348147104933     
   4.11228214169442        6.29724483138392        1.36502300464030     
   7.59045870584964        6.26882861265556        5.10854321886327     
  0.210110750553059        2.43526579776937        5.70357653931413     
   3.71025733532836        2.38571861444467        1.81143049158600     
==================================================
     Total energy (eV)
--------------------------------------------------
  -279.341274392438     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.430819722479163       0.524758932603541       8.190617530156780E-002
 -0.116822333085514       9.003368387293093E-002  5.835851023948033E-002
 -0.684668494059016       0.308975500680582      -0.167413865119404     
 -0.109884383986332       0.226508493369915      -0.475773000519428     
  0.778370568006367      -0.468267045343656       0.138451240086257     
 -9.698285467903781E-002  0.478565535056365      -0.509823148401213     
  8.142837666602228E-002  0.276893263690634       0.296395108744068     
 -0.306377587343514      -0.278742767524071       0.236965731762278     
  0.654177757041486       0.349961731406635      -0.610190857928100     
 -8.665733447757926E-002 -0.921534981283498        1.18807567387651     
  0.686869751813724       0.458852468715974       0.468016308195411     
 -0.873676226550579       -1.06989090858613      -0.645129561276295     
  -1.07369433361621      -0.116566926457590       0.764251612822796     
   1.14808587131492       0.248587882419272       0.991939060950148     
 -9.626776555440285E-002  0.239443690800834      -3.552582757708249E-002
  0.993046748351964       0.668948204589407       -1.66360237293599     
  0.437556091485273       0.525314632709265      -0.162156483514978     
 -0.159336662956743      -0.182307902750056       0.208819538544818     
  6.903454102304322E-002 -1.544383053524748E-003 -0.913168721794040     
 -6.925737870176664E-002  3.903577108569836E-002  0.556199336470594     
 -9.776281969499796E-002 -5.223711752852089E-002  8.839109261177426E-002
 -9.308018670992198E-002  0.732269817607422       0.313516681772724     
 -0.437953162529821      -3.678749685736723E-002  0.206612668733826     
  0.152765845457119       7.646827563318057E-002 -0.105854510227209     
 -0.100112688669666       0.337050448503135       0.217607217986573     
  0.429344552886553      -0.354501646473350       0.910061923521477     
  9.783968421447377E-002  0.517462580846327       -1.06651696317429     
 -0.261024676854232      -5.257382817643643E-002  0.111283161075121     
 -0.306445930091347      -0.168406163682041       0.150670111468413     
 -0.514137234671862      -1.278043569784037E-002  0.271814914354054     
   1.09572976799352      -0.593057444269776      -0.244972728378193     
 -0.415030684384170       8.829041976395995E-002 -0.212497690835439     
  9.182104505864409E-002 -0.221920931914724      -0.589048984403129     
 -0.824716174659216      -0.144510527527468       9.650318689166656E-002
  0.127459597188962       0.249983709623644      -1.147230243558583E-002
  0.158462645939893      -0.963599519266790       0.258260496599129     
 -1.808412097131037E-002  0.154787745064622      -0.158724639374202     
  8.047009651985727E-002  0.263748355293956       0.488530451702146     
  0.150953841180788      -0.486522487362832      -0.180151135016790     
 -6.351920985894366E-002 -0.727998293797303      -0.351438351619349     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.08074471403116       -21.3523116180417       -28.4449205262974     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.35751985168281        3.53941487463089       -9.23440958025580     
**************************************************
     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
--------------------------------------------------
  1.021849103570103E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.82114521232141      -5.400949808396027E-002  4.927607786273573E-002
 -2.458917202315291E-012   7.89072482927296      -5.908209000828260E-002
 -8.201887143138673E-013  2.672428990667240E-012   7.89066022183759     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.84158716565038        2.28817184253885        3.48539741104939     
   2.02598989965698        2.20672087029135        7.46828591107108     
   5.77798517875294        6.20809247908779        3.54937122012291     
   2.04428299552321        6.25861685831349        7.48096036709925     
   1.64985955482827        6.49021125934221        3.42529546002482     
   5.95108891086091        6.13726253272773        7.52972735097424     
   1.93019242053187        2.46246859085534        3.46420983345090     
   6.04542054570189        2.33497171022608        7.41339454122881     
   3.86220679200517       0.373892899101123        1.61279421901106     
  1.575178271979137E-002  0.467490972140989        5.40898973254554     
   7.74947660931722       0.320544402823627        1.53629860017423     
   3.95286081159410       0.430428207512862        5.56723319213113     
   3.91078086007133        4.34001710145114        1.55022552171703     
   7.77801831722472        4.30985401225198        5.39657826445135     
   7.82060547165978        4.28854170455421        1.51073354542238     
   3.84141739116525        4.33593851786183        5.55558111556499     
   3.63763754863181       8.129367137653989E-002   3.57584864433401     
   7.62959473366264       0.199127433907978        7.44719917366561     
  0.152018778330085       0.672302888530750        3.48100071714761     
   4.06412527077229       0.666292732487556        7.48043227975721     
   5.82068783981608       0.593337697049978        1.72144055146664     
   1.97779848059729       8.615427671705231E-002   5.61543837839428     
   1.93781781502891       0.201596378270405        1.30968927452734     
   5.86065693994636       0.633143221516933        5.27897435312985     
   7.63021612739249        4.01529495059582        3.48925451619521     
   3.54199755125500        4.25348246855751        7.43104251065517     
   4.14532184473469        4.31516070912153        3.61646940326880     
  0.171791498995954        4.61584479204655        7.36990335506979     
   1.92585615927738        4.62045795057034        1.74180170777937     
   5.84482450462241        4.17169870173867        5.72170955367194     
   5.80595028548130        4.22475808484170        1.27826222028746     
   1.94994845189548        4.55338565635632        5.18192175098910     
  0.165817508954183        2.35685609577830        1.38316846625995     
   3.91723571641150        2.35688937887821        5.31671598067811     
   7.56285600357821        6.25479091456952        1.72030348318129     
   4.11928857090488        6.37173883785066        5.71477410523982     
   4.09845425281964        6.30057055312178        1.40472874684109     
   7.57829698115507        6.29712097851273        5.10667905705198     
  0.220737448545984        2.44182083365318        5.73263998593611     
   3.72170041160185        2.40805045137724        1.79618433894369     
==================================================
     Total energy (eV)
--------------------------------------------------
  -279.230412142289     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.375741948234495       0.548521696901282      -2.173272113817721E-002
 -0.153315548250465       0.180880693594243       0.165707971794798     
 -0.781997173068378       0.342410680980519      -0.227781474047184     
 -0.123087796837524       0.116135874067165      -0.406926662515517     
  0.915075897240133      -0.515920100831755       0.147753638347716     
 -0.165714779943316       0.470281085972680      -0.502173821690247     
  8.208410486185518E-002  0.220847385809100       0.251630294468211     
 -0.323944775962308      -0.293476983213940       0.224415133749157     
  0.753374012878497       0.141794242341916      -0.236644014760265     
 -0.370144378983462      -0.789182150478211        1.03917850754692     
  0.626001343027055       0.660783056856444       0.240734154985734     
 -0.929978927540705       -1.22991050038515       -1.10495605893590     
  -1.27066432422419       0.162071992492766       0.630786423636345     
  0.967436666454139       0.537708217338663        1.49332341525928     
 -0.347717672495423       2.803534873253063E-002  0.190471772758351     
   1.11887826312216       0.428965282369400       -1.68654234142964     
  0.503297559646675       0.585092147921843      -0.172700191713981     
 -0.145899712221419      -0.173341262918260      -3.152252901788476E-002
  0.110682830414056       2.092252409054384E-002 -0.377955304995691     
  0.107104211718312       3.498694835962914E-002  0.600476694216061     
 -0.200917559204504      -0.176388552269372       4.705393260969114E-003
 -0.261755701874107       0.701387792417733       0.412462300659213     
 -0.471733247510995       4.248122212527083E-002  0.138124985727451     
  0.597664524990820      -0.193400868742127       0.101494270901534     
 -0.197043325958658       0.138618478713954      -0.343234628881541     
  0.206365616626871      -0.397008903994893        1.35967840007235     
  0.190957581281417       0.487701996905082       -1.27254700232848     
 -4.922355229753369E-002 -8.087715270913474E-002  8.573632849328539E-003
  0.288394800266683      -0.282659512009102       1.972752511810998E-002
 -9.673161724159837E-002  5.464227952591390E-002  0.212902307267141     
  0.969172338563320      -0.616130422149800      -0.125206807604540     
 -0.680946399862339       5.824715570248348E-002 -0.131518410750006     
  0.203571082668067       0.228189717167713      -0.592185783612174     
  -1.04891069062809       0.359883137210915       0.106880539582671     
 -3.299844002534841E-002  0.149968768392118       7.650952652570571E-002
  0.222834719233589      -0.860114572954747       0.236032698987241     
  5.959314392261224E-002  0.261185894640591      -0.309765655951419     
  0.172360403484814       8.343001949287236E-002  0.553213440030586     
  9.232193266112422E-002 -0.512834226358515      -0.370222996839538     
 -0.165663077224588      -0.918051926658327      -0.300969701409054     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.37295486052637       -23.9070107184077       -24.6255252346172     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.73161821100826        2.50170890806562       -6.69909956900912     
**************************************************
     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
--------------------------------------------------
  1.021849103570103E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.82631049854107      -4.461664160355600E-002  4.749405002913870E-002
 -2.476833963494175E-012   7.89679587753673      -5.556303426641388E-002
 -7.885414841152038E-013  2.672424289068898E-012   7.88481034328360     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.84046908603635        2.30618526350355        3.49049439303831     
   2.03116683268436        2.19889351049625        7.45913815372181     
   5.78183725335821        6.21002810472134        3.55040425370849     
   2.04229294953301        6.27458837249235        7.46548316267255     
   1.63783727152064        6.50645470730545        3.42071429255151     
   5.95350353816608        6.14617188582926        7.52608352944427     
   1.94056434354556        2.46742168431767        3.46566783083949     
   6.04614568496905        2.35118656415826        7.41577862273180     
   3.86186611670189       0.385610434671463        1.60493582480656     
  1.823531055714223E-002  0.465220966306174        5.40963109668022     
   7.75441698414215       0.318623371250263        1.54542297906479     
   3.95575609822807       0.431836997044815        5.57466578549392     
   3.91224947213244        4.34396777698189        1.55391307006069     
   7.78792330461518        4.31544597539477        5.38560448255327     
  5.573858716854233E-003   4.34704778687064        1.45580806470315     
   3.84330420392866        4.34732537642589        5.54255938987288     
   3.63578133824905       9.351839431752888E-002   3.57504557818288     
   7.63201188594407       0.200622394629590        7.45674450787928     
  0.141693053644384       0.677280758188530        3.45139544077754     
   4.02891202735390       0.674220550506960        7.49077963809059     
   5.82339914568100       0.613495030954674        1.72257911047349     
   1.97924611501901       0.107369151054504        5.60076893276289     
   1.93044481456931       0.190947047440394        1.32079216467927     
   5.86048921255778       0.668725679269213        5.25962641658193     
   7.64362867998676        4.05245244919025        3.50242729850130     
   3.57348237182309        4.25863866942031        7.42553970415044     
   4.12731826006509        4.33186242513605        3.60453382623776     
  0.129308200661194        4.63951301496706        7.36849161741201     
   1.89823236461221        4.62764931052353        1.74695426069455     
   5.82756359113369        4.17362355930362        5.71185678834007     
   5.83430756375049        4.24179006475064        1.27041217437936     
   1.94915820272070        4.56246160612227        5.16762227921541     
  0.148432682746347        2.33632921773416        1.37696620388519     
   3.94388952070833        2.34415980463811        5.30874613145125     
   7.58464339030999        6.27508185080981        1.71061336723634     
   4.11245121584335        6.36203310523915        5.72885670559549     
   4.08641633878294        6.30587595802652        1.43863163296086     
   7.57081882605042        6.32535213578859        5.11213762104938     
  0.233195111058098        2.44013179260772        5.75484948734612     
   3.73068877247577        2.41711752888864        1.77590734749496     
==================================================
     Total energy (eV)
--------------------------------------------------
  -279.142110625689     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.325801004018473       0.567298670287150      -0.130470432274857     
 -0.177946809293101       0.282189440054618       0.244650644990675     
 -0.817578933653294       0.382069741460416      -0.270720218173399     
 -0.121190161674170      -2.781788854287387E-003 -0.336201023676408     
   1.04239762477316      -0.539240855994496       0.174019711639538     
 -0.231891997948569       0.450608247320476      -0.480902267788052     
  6.791182824618171E-002  0.150435452605547       0.219383873623954     
 -0.337522887256172      -0.303415708222969       0.198391756789322     
  0.739250572554683      -5.246152585474125E-002  0.107259872398771     
 -0.567274391699714      -0.628168803902006       0.849724372559955     
  0.499125814314606       0.914101650659007      -0.111264734937133     
 -0.851259140752057       -1.31151160046587       -1.39696852782596     
  -1.12018635383600       0.356362384616771       0.442247623771826     
  0.724424193784107       0.711554267795138        1.89661324560159     
 -0.556956971974345      -0.138613883811587       0.334937509254345     
   1.05799779786306       0.190955067603128       -1.44106343184121     
  0.516634005353610       0.567322091637224      -0.123394241159125     
 -0.130749355410903      -0.165127053949995      -0.192534217364580     
  0.163937867319744       3.401616257662477E-002  0.205729206717436     
  0.281628160881644      -3.304585419137914E-002  0.405090941927353     
 -0.232078971986536      -0.279807239584748      -5.679213813568784E-002
 -0.337549056085864       0.605033928290459       0.476891561797958     
 -0.382937367348330       8.499860352134191E-002  9.800269833456188E-002
  0.791839789701794      -0.466766405458436       0.333111400933618     
 -0.278659680673815      -4.556535421386432E-002 -0.678973717479854     
 -1.655973624972603E-004 -0.395290182727623        1.26612362761131     
  0.258518805817369       0.397211709773483       -1.14767521257669     
  0.190289954525588      -0.109964338002109      -0.197837835580727     
  0.773743366993104      -0.361874695527691      -6.353818252983641E-002
  0.275715553033656       9.404467345813107E-002  0.116434684882615     
  0.522221707880085      -0.596773858007797       2.896019543807055E-002
 -0.671507113014640       2.607601948031011E-002 -1.988728686812179E-002
  0.296097519430560       0.616372590334906      -0.572760592397695     
  -1.20910896766753       0.732423116901531       9.475451036528665E-002
 -0.180703577149441      -2.733606324247054E-002  0.187378065818891     
  0.219645048029257      -0.564426468099720       0.165786280763842     
  0.118978492079133       0.258188855127461      -0.423303887969687     
  0.216762695982426      -8.650785140205508E-002  0.544246083525573     
  7.610523441073687E-003 -0.423256735368667      -0.529741820452435     
 -0.243319985558599      -0.890808321884902      -0.210750218279289     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -5.32725662819462       -25.5415784699239       -21.3819810764124     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.58156227172675        2.10026607528346       -4.22254918531161     
**************************************************
     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
--------------------------------------------------
  1.021849103570103E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.83153582982431      -3.589925258992011E-002  4.563593686671770E-002
 -2.477505884067647E-012   7.90044837032288      -5.154228406625425E-002
 -7.908070172354510E-013  2.673959849034521E-012   7.87751154991894     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.83782602910976        2.32507271887023        3.49447177735493     
   2.03635022299739        2.19060338001425        7.44828994156061     
   5.78478639873149        6.21027140834483        3.55037771343627     
   2.03936680604513        6.28828645503984        7.44824353045973     
   1.62904523169600        6.51993276432340        3.41628100203414     
   5.95501288008147        6.15387680958174        7.51992544351286     
   1.95132650589848        2.47095434665202        3.46742637572651     
   6.04547361250578        2.36550719750254        7.41763687687855     
   3.86337122559405       0.396942157910712        1.59797844695117     
  1.973658563293764E-002  0.461243452716241        5.41103505542291     
   7.76024218687172       0.318343886054725        1.55367533720359     
   3.95713078883261       0.429523643060480        5.57792837436190     
   3.91071085838509        4.34673474486092        1.55824959692610     
   7.79906504434597        4.32057639735986        5.37773275807231     
  1.051729486196043E-002   4.34992461214895        1.45114661517039     
   3.84797156883951        4.35752522719506        5.52570826641311     
   3.64091308363669       0.115611471266312        3.56984752241795     
   7.63181995117829       0.198968172070939        7.45940362400652     
  0.132649800641474       0.681189708867753        3.42274083753006     
   3.99992238094609       0.680264090210772        7.50692334212143     
   5.82550386679514       0.627901802102215        1.72463751284897     
   1.97592468745165       0.136160534438815        5.59108905428701     
   1.91687282942216       0.179577731890423        1.33197713884055     
   5.87241979740517       0.696923881827207        5.24456433479508     
   7.65357483716103        4.08800612556985        3.50521444679159     
   3.60280637593205        4.25764241863813        7.43511313022576     
   4.11209190172672        4.35478361436987        3.57491460508773     
  8.895675781801403E-002   4.66138129212972        7.36296660615688     
   1.88377657399019        4.62795483267413        1.75082397584293     
   5.81501664874242        4.17701901333880        5.70266679094901     
   5.86853436323934        4.24890657828777        1.26440681542599     
   1.94138475650295        4.57072910334937        5.15613891412554     
  0.133099957626162        2.32464740040022        1.36064975693159     
   3.95322198693406        2.34102847311278        5.30302309348802     
   7.60209514211886        6.29318874038480        1.70516058793704     
   4.11075607926551        6.34298075029227        5.74592525971122     
   4.07704313677435        6.31098252182604        1.46672341423237     
   7.56662619305167        6.34977772996179        5.12407583150833     
  0.247333695430406        2.43061288001980        5.76887377861899     
   3.73461410680531        2.41157138657234        1.75151070119497     
==================================================
     Total energy (eV)
--------------------------------------------------
  -279.109412163521     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.283623080091552       0.546308164073474      -0.208110899905792     
 -0.181890002025471       0.388743881622694       0.289404749290487     
 -0.795133524614642       0.437884766257484      -0.273813570652021     
 -0.102306002125102      -0.108653456009824      -0.275905488986067     
   1.14473389194592      -0.564364973083113       0.217284100638401     
 -0.305170714614553       0.451636915852294      -0.451214590028688     
  4.380715231308705E-002  8.976989034590351E-002  0.207737671815845     
 -0.347929300845428      -0.328410639947542       0.143171570261271     
  0.655069671721118      -0.287368291394980       0.421567530767928     
 -0.719342718175726      -0.443505133277852       0.667067531650240     
  0.306957374024981        1.17539805384337      -0.522694783741477     
 -0.647272921073066       -1.21987470144246       -1.54984532169983     
 -0.813448485650001       0.439419330600289       0.175166020150043     
  0.452317115861010       0.790925738093201        2.12890316207335     
 -0.649116245574848      -0.243232492739056       0.350964038625369     
  0.870103443527239      -5.735460087233902E-002 -0.990755449415277     
  0.464071090196907       0.492798795270401      -2.677011538759754E-002
 -0.112579069861586      -0.164984865037188      -0.308755785060202     
  0.229341624043117       6.152690603923597E-002  0.819951992944014     
  0.430180953798504      -0.133741349335979       4.502446137221388E-002
 -0.199215472819637      -0.346621031591069      -9.203727190692476E-002
 -0.262170010345477       0.430379974720616       0.489281960703464     
 -0.197334270993730       0.119230148501315       5.774213605710720E-002
  0.692426442209872      -0.660056203241758       0.531349838052210     
 -0.336645334314081      -0.201842692805019      -0.840183453716870     
 -0.156049881327262      -0.365006000785406       0.808199055808876     
  0.287201027600593       0.268155130692762      -0.750367734321416     
  0.443818814557393      -0.177029307713075      -0.295161220927332     
   1.13458636933387      -0.386528486537885      -0.102017170788064     
  0.497726388170187       0.102781512473865      -1.517948790817916E-003
 -0.143077886401597      -0.544348044238935       0.190946575589634     
 -0.414997160065096      -6.132873022136261E-004  8.087489992024592E-002
  0.383862685777351       0.848907210518464      -0.527950279596666     
  -1.27387979842198       0.844548077292047       7.485970850367948E-002
 -0.283415836029735      -0.235883334558190       0.270601518839961     
  0.153022307843445      -0.122524654355600       4.169880342595497E-002
  0.169393729579323       0.282513524569397      -0.507563368291133     
  0.233466907013453      -0.236636231739939       0.451456726784407     
 -8.218597954596832E-002 -0.232449045304452      -0.658221615795280     
 -0.292327675505728      -0.701932483765281      -7.848884705474350E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -8.90767718791995       -26.4196486453173       -18.0032781106789     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.734108071625702        2.43951998253242       -1.50469605981619     
**************************************************
     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
--------------------------------------------------
  1.021849103570103E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.83678972494488      -2.693625377172980E-002  4.386997759457263E-002
 -2.478102196842424E-012   7.90143055995781      -4.854708378153005E-002
 -7.920770394818926E-013  2.669548414685741E-012   7.86885851878959     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.83441406967069        2.34486090905976        3.49698487816166     
   2.04081690419996        2.18248430435371        7.43600070124550     
   5.78512739253245        6.20947163600832        3.54744183650941     
   2.03601601648597        6.29951252150008        7.42895352193073     
   1.62329265872637        6.53033042221956        3.41119305762533     
   5.95564493831530        6.15991613211442        7.50981992357813     
   1.96148990177709        2.47325235666348        3.46869704535715     
   6.04412797261427        2.37908342477605        7.41815207334521     
   3.86680378176899       0.407177134695229        1.59266316936444     
  2.011426106895740E-002  0.456750081285877        5.41253931614848     
   7.76629093144158       0.320903412647141        1.56022713632807     
   3.95740850205261       0.423940871971716        5.57584886090501     
   3.90695587095202        4.34923165010565        1.56231902931780     
   7.81113653965724        4.32638577055402        5.37334171459915     
  1.399355244116640E-002   4.35040508317460        1.44746593606261     
   3.85467454008021        4.36645492006339        5.50645437566353     
   3.65317766863789       0.146839715467609        3.56575612178208     
   7.63011363402430       0.194529581100832        7.45366998616063     
  0.126265525874151       0.686415476944541        3.40390963388676     
   3.97612022954874       0.683531742419716        7.52475417587055     
   5.82525188050084       0.637561941890926        1.72535010641238     
   1.96982703443649       0.169936019038220        5.58823726065275     
   1.90077688684072       0.169821114377816        1.34181760393003     
   5.89498402667477       0.714204454728945        5.23800860902141     
   7.65980350258630        4.11899253986207        3.49168237037858     
   3.62809746558165        4.25018618371696        7.45460237912782     
   4.10173642636894        4.37728258825121        3.53282168066572     
  5.433849940166942E-002   4.67979082590449        7.35312538243809     
   1.88531263205171        4.61778869673727        1.75429760642674     
   5.81000889943431        4.18100320002514        5.69024765716369     
   5.89738519781485        4.24625722692584        1.26149677250210     
   1.92810248625267        4.57882624714250        5.14607491507262     
  0.122725897884425        2.32344882991393        1.33544073485182     
   3.94259741097005        2.34902846728750        5.29573656539734     
   7.61640592013131        6.30493966633026        1.70326956406785     
   4.11276355187188        6.31998670413363        5.76500508020098     
   4.07167379905994        6.31839961471877        1.48690153905130     
   7.56700243439333        6.36713893324037        5.13890375334760     
  0.261200358008383        2.41599378915845        5.77084794489311     
   3.73265121478638        2.39516160168671        1.72530078380639     
==================================================
     Total energy (eV)
--------------------------------------------------
  -279.126669614656     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.241452706695587       0.476625420597652      -0.229492401936280     
 -0.178812477903385       0.495169600702464       0.309202033760219     
 -0.693636309742308       0.493195215353806      -0.244205267832356     
 -9.134384992658824E-002 -0.200778757480031      -0.221614196164850     
   1.21370415837432      -0.597123934523528       0.262631493331625     
 -0.360570323824617       0.456951936364889      -0.398582400472773     
  6.674333559170354E-003  5.304024376899240E-002  0.210602832080296     
 -0.356952311921983      -0.364779898793588       6.548748440629470E-002
  0.523964615226043      -0.516168122670190       0.672996761976279     
 -0.809203675308996      -0.304220293752369       0.539531951808906     
  9.448438840663627E-002   1.38466072694198      -0.920406185578756     
 -0.394451270666721      -0.904252222165456       -1.51444683082800     
 -0.537731387461888       0.399004460319196      -0.180063711108034     
  0.182824364785425       0.765350320068862        2.05217614822639     
 -0.565472124558022      -0.308200229367677       0.313345410936528     
  0.577388408669341      -0.340022420379747      -0.494048898502710     
  0.359465826176009       0.338312176866286       9.085547599859260E-002
 -8.703092060443324E-002 -0.151131982317248      -0.329442126106106     
  0.279940565478593       9.313501593495868E-002   1.26669747544277     
  0.553674207348223      -0.250107707478427      -0.480706878904833     
 -0.130596468336664      -0.368531076417424      -9.545850410045921E-002
 -5.662795121392213E-002  0.201435114950033       0.455021226232102     
  6.749101237633638E-002  0.140196217944207       3.396969359509791E-002
  0.318418709780545      -0.714853040382356       0.630699932205313     
 -0.379534806964312      -0.302497699724000      -0.695335483478724     
 -0.254067415983804      -0.303887741786952       0.133176271420428     
  0.293680361005680       0.156535747076239      -7.918696596244439E-002
  0.673119856461558      -0.267593081030266      -0.296884762900145     
   1.19526353830041      -0.342243040482846      -0.134785475120026     
  0.641427671277387       8.373093765000593E-002 -0.112586293417664     
 -0.679275984830053      -0.453768823158709       0.313155820904388     
 -6.408858374984519E-002 -2.896208311828226E-003  0.157429840948830     
  0.426218213148870       0.840874827502007      -0.459069704217059     
  -1.20095584090285       0.654252190300338       7.196613240312660E-002
 -0.349936597965430      -0.325768620272327       0.324657236902307     
  6.599553744253782E-002  0.390897857299885      -0.126174292921502     
  0.208215833986068       0.228259235237175      -0.549722720495560     
  0.226344008359636      -0.386600557367605       0.309349252163823     
 -0.175514216279923       8.109986343030741E-002 -0.730795880562071     
 -0.306095346230061      -0.307500443811216       8.537610362527905E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -10.9529334923413       -26.5610535511377       -14.8062225505602     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.522026943184345        3.53492890935820       0.821000692236427     
**************************************************
     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
--------------------------------------------------
  1.033624709792280E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.84184428552181      -1.880314590932095E-002  4.281602815396316E-002
 -2.478196380132446E-012   7.90075170609720      -4.563410870787657E-002
 -7.962791140191311E-013  2.664689770518222E-012   7.85964591155793     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.83022154297596        2.36531293272678        3.49932182428194     
   2.04416524792089        2.17519461437894        7.42382885499466     
   5.78304886363380        6.20816367032382        3.54290680290523     
   2.03245402915329        6.30858623286054        7.40947537389930     
   1.62155331125923        6.53801305293256        3.40592786294947     
   5.95450853228279        6.16437345552524        7.49989360983848     
   1.97137557586154        2.47471439221946        3.46987012916711     
   6.04052015213342        2.39153715993351        7.41973789774032     
   3.87067295344645       0.415258909307249        1.58931678425047     
  1.887148216917858E-002  0.451232787517335        5.41495554913130     
   7.77205966431397       0.326336423339787        1.56482584034743     
   3.95666213384863       0.415253198893917        5.57071149060646     
   3.90174751288476        4.35119669285960        1.56602108899841     
   7.82297217715110        4.33220223623811        5.37468599884249     
  1.636951936888346E-002   4.34925363398353        1.44464872210032     
   3.86277406289203        4.37254817908832        5.48635235840496     
   3.67343821838624       0.183877918979992        3.56592743728602     
   7.62617440112053       0.188421858428887        7.44250542000836     
  0.125805018621144       0.690218709147434        3.40283828207405     
   3.96394190375205       0.682536056949587        7.53893119205454     
   5.82006645897841       0.640768503004132        1.72359996289295     
   1.96416557070417       0.204124324478058        5.59339510789022     
   1.88759694534336       0.161855068607027        1.35194355841956     
   5.92198074259982       0.719567007976217        5.24235737896224     
   7.65706644999059        4.14473193227942        3.46694513936126     
   3.65185621409865        4.23762335696077        7.47584343270955     
   4.09546650061867        4.40192687694714        3.49123481572943     
  3.151465098880746E-002   4.69353273457739        7.34178339758289     
   1.90442901467383        4.60085056427805        1.75716899756100     
   5.81659779874869        4.18427033587056        5.67265156661357     
   5.91541300678449        4.23438529957002        1.26282424797608     
   1.91554418170440        4.58574226947185        5.14128676632628     
  0.117608133093076        2.33346815069399        1.30332316467165     
   3.91044609830434        2.36610241951139        5.28822751990364     
   7.62545461379241        6.30600271076101        1.70585874350978     
   4.11752387747792        6.30095629713876        5.78300452615988     
   4.06863253711585        6.32743617185407        1.49977061346561     
   7.56970353034887        6.37543484576879        5.15861396635693     
  0.272021524967401        2.40170033736393        5.76161214162319     
   3.72577397139796        2.37268517996450        1.69938191162231     
==================================================
     Total energy (eV)
--------------------------------------------------
  -279.185170471625     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.197455636267290       0.343917824163582      -0.200737827039669     
 -0.168420064833792       0.585028714600100       0.292294898106722     
 -0.520123265116488       0.555301140773230      -0.194415122306386     
 -8.883850478692717E-002 -0.275031184877074      -0.164139030746623     
   1.23120734055350      -0.639270526729800       0.302172206414553     
 -0.382148609610877       0.449102707131778      -0.325260592936576     
 -6.021810761939470E-002  3.535337336722959E-002  0.221095812552781     
 -0.360012962309607      -0.404544586664344      -2.304228064801637E-002
  0.398621713687068      -0.715173945979734       0.872354571579635     
 -0.805724911811176      -0.224410904321258       0.482151171598510     
 -0.123002138029094        1.46036752124462       -1.12356190393146     
 -0.129965443271582      -0.492858320377020       -1.36438955041825     
 -0.310267035660418       0.252934486112289      -0.582515906757595     
 -5.467844374569444E-002  0.673318773145078        1.66738132055145     
 -0.367061208154067      -0.343116406296365       0.267704417379093     
  0.288605424114738      -0.558332660127918      -8.130315746462884E-002
  0.216132704357775       0.139988855800993       9.923597563352839E-002
 -3.815089874350462E-002 -0.118557158356200      -0.207120381513374     
  0.283316949158255       0.125581114379443        1.29726377858160     
  0.609157025457862      -0.349507407429343      -0.927094876441079     
  5.206384055225896E-002 -0.336536410048239      -5.428439455679799E-002
  0.136205529521248      -3.740212138844607E-002  0.388166442100728     
  0.278556500360749       0.151243979087218       5.101712007047033E-003
 -0.174424226165012      -0.624851150850793       0.601025092234916     
 -0.338271547238537      -0.339984516507544      -0.224306984726622     
 -0.299044290287249      -0.227838569725567      -0.462588735063030     
  0.295698284981661       4.979536479159411E-002  0.607791021953277     
  0.842878051902367      -0.360603026975245      -0.290848485871713     
  0.842890782745163      -0.239881749085836      -0.152924344363093     
  0.604577974433943       2.921752464306668E-002 -0.172259979709895     
 -0.911192805171311      -0.325993417850297       0.364974542288351     
  0.290306922588960       2.570160856137287E-002  0.189730347342943     
  0.423665615186813       0.614957779768425      -0.345063049406953     
 -0.996708346813407       0.301578076704617       6.621518854631381E-002
 -0.360402797096403      -0.200317158073682       0.339389566937411     
 -2.096464043094765E-002  0.814082134525200      -0.290979067446821     
  0.246195268086877       0.158368747258840      -0.557655000073442     
  0.216552972351899      -0.458849742695445       0.141487496160851     
 -0.252223647346614       0.352951004127947      -0.727237574324930     
 -0.306605667092749       0.154880950863228       0.263008006684211     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -10.8327365084582       -26.4955108890136       -12.8310329955805     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.18974348954944        4.69164207386373        2.12702159149743     
**************************************************
     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
--------------------------------------------------
  1.033624709792280E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.84611527851907      -1.089809730149816E-002  4.273594397422624E-002
 -2.553297987654209E-012   7.89840843565352      -4.272165288967258E-002
 -9.162262529294883E-013  2.680594970300616E-012   7.85005006967979     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.82515066589053        2.38561138351507        3.50191135054047     
   2.04670301573293        2.16969684109029        7.41223261552795     
   5.77942669673634        6.20731960387693        3.53830150463667     
   2.02827999336514        6.31594502915712        7.39012668990654     
   1.62352587733004        6.54236999497793        3.40042729028743     
   5.95145705795436        6.16861370434250        7.48976662304883     
   1.98072351775022        2.47610522920134        3.47041678146454     
   6.03462144875934        2.40312566059128        7.42225345608600     
   3.87536593116867       0.420629166499237        1.58923939141045     
  1.568057084958595E-002  0.445644346067386        5.41947884273714     
   7.77757248589489       0.334999061260164        1.56767988617811     
   3.95477644847393       0.405460210460293        5.56358251329043     
   3.89546451589659        4.35266427813216        1.56854490206917     
   7.83298890962019        4.33865595623964        5.38097271542880     
  1.855678819496432E-002   4.34660675696284        1.44192284330540     
   3.87113673904323        4.37690172846076        5.46622707664845     
   3.69885973272729       0.223303476939937        3.57097119511484     
   7.62094694720691       0.180932414086959        7.42905380513512     
  0.128852575925881       0.695140695595823        3.42195165966270     
   3.96314133395149       0.676803216122621        7.53914577619735     
   5.81313461422409       0.640215486177701        1.72198494916434     
   1.96137715529083       0.236297122493587        5.60675941805264     
   1.87941049726924       0.155685912987704        1.36178100078544     
   5.94365456577877       0.716638118706698        5.25626222063358     
   7.64905991954777        4.16717250731973        3.43939019845388     
   3.67283481916647        4.21924501895123        7.48729107670992     
   4.09359933776572        4.42674885923629        3.45895001243577     
  2.408416608117362E-002   4.70023659428047        7.32741894259819     
   1.93605044141679        4.58254559958220        1.75842793457330     
   5.83365234708926        4.18799890578032        5.65196611275567     
   5.91654515289588        4.21487801950180        1.27143350962553     
   1.90922915301300        4.59401812673069        5.13994085885682     
  0.117364710307426        2.35027168931361        1.26475466613674     
   3.86489710509319        2.38926956660912        5.28373259174434     
   7.62702797879965        6.29933739978812        1.71206024289879     
   4.12535008145151        6.29277606442554        5.79738151162583     
   4.06625689399004        6.33480845341545        1.50462167834505     
   7.57580337425132        6.37514463700622        5.18032455268361     
  0.278230381053986        2.39053311038178        5.74228794317955     
   3.71463483567757        2.35251946450652        1.67820621704176     
==================================================
     Total energy (eV)
--------------------------------------------------
  -279.269612695185     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.142517509709966       0.193245269769416      -0.141398750772193     
 -0.133009558771226       0.653572651034432       0.247312526265981     
 -0.313977846936747       0.608894248408976      -0.142003403193292     
 -7.833133749830883E-002 -0.339544343328680      -0.109986720622932     
   1.19529946154287      -0.677753929922561       0.332207171472774     
 -0.351120662958934       0.410157635208325      -0.231412522420461     
 -0.161687305360523       3.368260510208589E-002  0.243149786299188     
 -0.372687797595691      -0.445499797606786      -0.112422757033913     
  0.268142918582621      -0.892653593277006       0.907562268340925     
 -0.703701569480011      -0.200927693091653       0.441481294657557     
 -0.306676272440806        1.41989807376420       -1.06595163936461     
  9.711624348086631E-002 -6.433714134495339E-002  -1.18148782947351     
 -2.791433719407762E-002  0.123032883741934       -1.00202436909484     
 -0.184179531243792       0.558635210374161        1.18589687622428     
 -0.236552138755490      -0.337710888576517       0.199065679399053     
  0.124050816702430      -0.614825019095993       0.245079658018560     
  7.220381589644889E-002 -6.957747778173709E-002  1.744019104195382E-002
  2.675674782191069E-002 -6.763580237274619E-002  2.071585831006459E-002
  0.257340290163749       0.121629235476184       0.891667921170379     
  0.610582863304983      -0.393542291841552       -1.09230352792616     
  0.281477217740627      -0.267986012369610      -1.723082514020756E-003
  0.256217344373087      -0.254940943863648       0.300145835073637     
  0.420270893532146       0.169044821681963      -1.806259545341539E-002
 -0.647659882125337      -0.456804949306288       0.488462428091781     
 -0.232067107753144      -0.364048627447970       0.257193097276674     
 -0.307840236160004      -0.136987852153245      -0.857156052977894     
  0.295566059353144      -4.084937587170112E-002   1.21563886051146     
  0.899011423657773      -0.412510891671273      -0.156061940388590     
  0.183712153370470      -0.128102956788332      -0.131406947797052     
  0.448385967169558      -3.926256159353831E-002 -0.191435679626036     
 -0.810261408939281      -0.183888656049997       0.344254364485611     
  0.472782601096151       5.745181509840100E-002  0.162275396874930     
  0.396856623860099       0.284483836106977      -0.178890851219707     
 -0.730287295536913      -4.652563341526941E-002  4.363008296209039E-002
 -0.325163703106298       6.894248081601703E-002  0.316270247907645     
 -0.108279628665222       0.960835292129220      -0.441320167282969     
  0.265270734890265       1.841869429238806E-002 -0.535737515808408     
  0.197411771133709      -0.412100753948312      -2.770407568160424E-002
 -0.302498536873039       0.525454159197872      -0.642156328331096     
 -0.293948687599099       0.637265907614662       0.399393916166128     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -8.68608204854691       -27.1043201996399       -10.0251911266924     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.05316046615098        5.62107287266598        2.57358917012955     
**************************************************
     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
--------------------------------------------------
  1.033624709792280E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.85013478144620      -3.191098866811830E-003  4.346867906849392E-002
 -2.598024326445204E-012   7.89599664325066      -3.891949164293236E-002
 -9.967162892357958E-013  2.693049813077559E-012   7.84096692010567     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.81945142747093        2.40607201221052        3.50562913309636     
   2.04939611030975        2.16614193313556        7.40276455769400     
   5.77587476634440        6.20791940353997        3.53385135118699     
   2.02238212562425        6.32294237795796        7.37221100250311     
   1.62883278672133        6.54551443511013        3.39675607886447     
   5.94684318439283        6.17358659033271        7.48120519395787     
   1.98910550960063        2.47843980161888        3.47229934597494     
   6.02701508591473        2.41406221732690        7.42582663329414     
   3.88014125566547       0.422900992031027        1.59113120857162     
  1.137484111337526E-002  0.439752172227500        5.42540502432797     
   7.78203784493811       0.346987323558816        1.56889505849649     
   3.95329004441244       0.394769801994827        5.55437598635126     
   3.88905716935504        4.35442032225746        1.56978263804446     
   7.84193649651604        4.34715689463263        5.39207164832937     
  2.144720787027549E-002   4.34360663239629        1.43961927178594     
   3.87952707445696        4.37936735212175        5.44785973667869     
   3.72499751299922       0.259694217414912        3.57926715249739     
   7.61528532466231       0.171337097621732        7.41627478098900     
  0.136918731779802       0.702612950077615        3.45546016859616     
   3.97279248943128       0.664114626315280        7.52175691625131     
   5.80905038602434       0.637255663674811        1.72061933605987     
   1.96261496817794       0.264006258095829        5.62712530964715     
   1.87754221029802       0.151913465506351        1.37005276112519     
   5.95233981537066       0.706176220630497        5.27894969779340     
   7.63937661834284        4.18384541869346        3.41624997412237     
   3.68866054368819        4.19996538611419        7.48583713143639     
   4.09767356684428        4.44996088423044        3.44616845046967     
  3.138091467619843E-002   4.70178540016339        7.31161598984143     
   1.96974036489811        4.56225178927754        1.75932640073957     
   5.85662296941766        4.19151871113573        5.63072486641131     
   5.90400917150663        4.19132607814892        1.28723850459941     
   1.91087962456722        4.60551879092630        5.14135697715162     
  0.122705218730978        2.37157910483340        1.22627326971718     
   3.80992899128860        2.41235271710341        5.28167979462941     
   7.62368529099368        6.29200638373465        1.72469107334026     
   4.13427538211814        6.29977385843328        5.80691926392028     
   4.06595024334638        6.34262225858834        1.50212281174436     
   7.58411028440695        6.36888650363592        5.20470360303273     
  0.278805716178860        2.38558443835395        5.71447819275285     
   3.70045066927097        2.34360314289414        1.66343492466775     
==================================================
     Total energy (eV)
--------------------------------------------------
  -279.376873910078     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -8.525604080906492E-002  3.609708481852293E-002 -8.707136147835808E-002
 -7.745361753003459E-002  0.688522132347310       0.194202972378480     
 -0.112279308616989       0.657909568965871      -0.101740080115235     
 -4.049427726183608E-002 -0.376972822812567      -5.297236048865289E-002
   1.11564034099859      -0.690976844859113       0.342464392897767     
 -0.288873999460554       0.361972677957607      -0.122403782559070     
 -0.279231906699992       2.325984993544763E-002  0.245875785266306     
 -0.393241915471555      -0.503412111741533      -0.184475453486247     
  0.170826211277875      -0.907401971504174       0.714125400296544     
 -0.588001513202067      -0.163527560570726       0.425572577346059     
 -0.382886775476717        1.31316830932019      -0.845323536263896     
  0.250073926577569       0.350980255642837      -0.971727263345873     
  0.307612252498065       2.569225781004080E-002  -1.25554069543746     
 -0.145961014696392       0.446445693405586       0.654422079208300     
 -0.218494166594276      -0.272574013591943       0.103163426486624     
  4.187594324604382E-002 -0.462512283017655       0.548924915542329     
 -6.193437590490723E-002 -0.245400314726701      -0.144340407556795     
  9.942629867759414E-002  2.956192245976626E-004  0.275161786462283     
  0.201135441740988       6.714542749778882E-002  0.254228427526502     
  0.562844183359051      -0.344951379087088      -0.870442721397186     
  0.470491376285972      -0.172593491194945       6.126851499648021E-002
  0.253979208192253      -0.434212548561167       0.187644616873001     
  0.448840699271505       0.181483126791639      -3.046310733123804E-002
 -0.915074096411540      -0.269079172009145       0.311266958290690     
 -0.109489526855603      -0.388551880178851       0.653962558608773     
 -0.290396241459214      -3.967876253673671E-002  -1.02604948217488     
  0.269176818383149      -0.111363613590760        1.46371476387341     
  0.831180756559871      -0.414999544377982       0.110276467172648     
 -0.608056439889340       1.133420206215847E-002 -8.558493242170512E-002
  0.202248719380392      -0.112375729436776      -0.161737924053852     
 -0.448289879891910      -4.469785702175186E-002  0.280470970058134     
  0.470435419554392       7.925520797854192E-002  0.117941554477031     
  0.339276149479918      -6.932278020870955E-002 -3.607218449012910E-003
 -0.440264889203514      -0.338717140833543       1.993913713679511E-002
 -0.255966168530929       0.330091636846697       0.253144573557382     
 -0.181088803293243       0.780019543845405      -0.582547803510376     
  0.263254711351529      -0.178198444408535      -0.484479356149094     
  0.176318662696845      -0.213444937402771      -0.197963314791335     
 -0.312850620778757       0.504164559120466      -0.466626957796303     
 -0.242522992528120       0.898406728388897       0.458354352561967     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -7.91412801306341       -27.5953940500039       -5.94186347825460     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.06481018177589        5.78011757179775        2.13813318670553     
**************************************************
     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
--------------------------------------------------
  1.033624709792280E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.85276131634422       4.536479017786027E-003  4.565237709796138E-002
 -2.599419184835918E-012   7.89261081537707      -3.505335101879743E-002
 -1.000699886960484E-012  2.694055413922709E-012   7.83202598950361     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.81243515482297        2.42646955221917        3.50953180642916     
   2.05247528271554        2.16453135368563        7.39383228483591     
   5.77035707454289        6.20931342542177        3.52982130835338     
   2.01579730349329        6.32816987866204        7.35460766398504     
   1.63610162589209        6.54595047251936        3.39471802511473     
   5.93921153820817        6.17967741643199        7.47389778979900     
   1.99598807658896        2.48109892629558        3.47501341152778     
   6.01735838020605        2.42297993392391        7.43064844935564     
   3.88436462920163       0.422745727505012        1.59522138629420     
  5.598071064390220E-003  0.433474531392246        5.43240108108759     
   7.78357483362731       0.362703140497182        1.56966432624367     
   3.95150891025112       0.383848666471115        5.54298948721150     
   3.88263318754336        4.35453227696108        1.56812461716107     
   7.84938186672924        4.35571506022349        5.40613764465344     
  2.425159637676711E-002   4.33957853973556        1.43797167798128     
   3.88758652554144        4.37967222183346        5.43187870196869     
   3.74665581952245       0.292855759117571        3.58672935853862     
   7.60673540840608       0.162261874744716        7.40805734237199     
  0.149540880713006       0.712739429170447        3.49334494115881     
   3.99068300410234       0.644793029890746        7.49136429731271     
   5.81182817793934       0.633990413366135        1.72126891223115     
   1.96274036657334       0.284904173644910        5.65121788087664     
   1.88273507952812       0.152844207682423        1.37738761726332     
   5.94453057177313       0.692508229725712        5.31061339641763     
   7.62711986824926        4.19427725647273        3.40357921041510     
   3.69959833092740        4.17933563027945        7.46748068996346     
   4.10390891943705        4.47046077434992        3.45462680736886     
  5.111564006842294E-002   4.69982958172726        7.29792201906962     
   1.99255330478584        4.54288163652480        1.75650927428270     
   5.87765121675949        4.19184484304850        5.60919887484930     
   5.88346347648527        4.16784985656178        1.31084234768881     
   1.91917615759680        4.61958751382491        5.14654927637130     
  0.132140388037645        2.39014832644094        1.18842747747725     
   3.74905997740564        2.43133543155202        5.28250647910764     
   7.61566736200403        6.28902009841284        1.74011292053421     
   4.14007683865903        6.31931040441277        5.80973675966546     
   4.06909336304081        6.34785098223210        1.49262624392871     
   7.59111500116204        6.35650909727961        5.22942344429236     
  0.275205199122980        2.38805410095094        5.68016513896796     
   3.68286014403925        2.34768886904440        1.65753141872503     
==================================================
     Total energy (eV)
--------------------------------------------------
  -279.478726775018     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -2.408449847256078E-002 -0.112384098220995      -4.400752604819218E-002
 -1.932514948734820E-002  0.690745972508017       0.148866386592910     
  9.285163024922582E-002  0.700563985670372      -8.509839731966046E-002
 -1.421627096697739E-003 -0.389702460171586       2.755371754055197E-002
  0.989489167387579      -0.677774853299651       0.327401809778811     
 -0.191422868637389       0.314654735764563      -2.046546280561362E-002
 -0.419249445525032       3.877302576298630E-003  0.227166827920844     
 -0.405281044691335      -0.568286537510679      -0.242644767148177     
  0.133802709424560      -0.755973172743372       0.319570377812981     
 -0.534497830054294      -8.327146512169679E-002  0.410547073113376     
 -0.304598572163539        1.16883776262159      -0.585331950254734     
  0.294093557581603       0.755307462605004      -0.735434540275440     
  0.622318758202980       6.498073328441139E-004  -1.24897507208251     
 -2.793156800612744E-002  0.332060258405436       0.131824222477013     
 -0.299443132594773      -0.162810656839350       4.950840481888480E-002
 -4.098286542249280E-002 -0.227107527125442       0.852938388672653     
 -0.182893368788727      -0.380016687843889      -0.335859014069447     
  0.174277687044610       6.086250163096994E-002  0.524914561280920     
  0.117955658383995      -2.741520943859052E-002 -0.436006934883381     
  0.477147886798221      -0.207889736984452      -0.349248615538195     
  0.529312900936852      -6.143565124943162E-002  0.124869966804736     
  0.193144546001812      -0.567748898861787       5.046343689356125E-002
  0.340439026266712       0.172146674976540      -4.086844712728212E-002
 -0.888131143342095      -9.818661575812322E-002  8.191401017860474E-002
  2.084724534873818E-002 -0.404106265862610       0.938295006922340     
 -0.246266690340418       6.719957631822787E-002 -0.938068431151644     
  0.184512853377131      -0.162822261213122        1.20407341520441     
  0.663911069379349      -0.382970826046824       0.360546823838654     
  -1.19566255183663       0.161124887966440      -2.564769268059800E-002
 -0.109952101893263      -0.168917489458700      -7.717660235145794E-002
 -5.666127823852767E-002  7.597683557869686E-002  0.189135990889499     
  0.421297558631522       9.791040204543745E-002  6.535121497259938E-002
  0.254130600700540      -0.374107717793680       0.158249783755744     
 -0.133986145242437      -0.550590644548668       5.353902256928513E-003
 -0.174615446627888       0.506434684212598       0.190884011003030     
 -0.215619022330281       0.343432699475048      -0.690808823375975     
  0.231431350481394      -0.374264205441507      -0.402765637280023     
  0.144934668133199       4.812453818131990E-002 -0.344076185434095     
 -0.290061704917479       0.377615509029543      -0.221328672947922     
 -0.131631542320300       0.861961229678944       0.431536212592667     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -8.27744980946179       -26.7704686410845      -0.696285486837621     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.35976829233164        5.31895406907644       0.724962284140807     
**************************************************
     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
--------------------------------------------------
  1.033624709792280E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.86866030852832       6.473197778980901E-002 -2.342862815996040E-002
 -2.557043115039787E-012   7.85001434774131       1.331562495508879E-002
 -1.019591337557078E-012  2.715255305180612E-012   7.86419664860599     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.81324449604577        2.41192869927658        3.42418399472953     
   1.88316200173043        2.37787918472600        7.45860310639744     
   5.88787201969785        6.61625600098048        3.43171788562271     
   2.05860515512863        6.20429264635593        7.56492367700005     
   1.92239489104845        6.29514617179232        3.64812214533922     
   5.87399646842398        6.39667646270446        7.34825968178569     
   1.85683691479542        2.47733416068200        3.47236180769077     
   5.97682104485440        2.34224426305693        7.39889106089815     
   3.84099149616933       0.508015701950145        1.47507342731464     
   7.82523643531374       0.478363960526683        5.48138485785677     
   7.81641415714123       0.488604171152706        1.47149265583388     
   3.77143643167367       0.499423243301669        5.47701667984596     
   3.91380947448226        4.42729336607123        1.56223127425551     
   7.73879141098761        4.40601086108500        5.42948005025970     
   7.78925983861533        4.39291124572780        1.54795304135444     
   3.78122943865771        4.34230461999038        5.52797885280528     
   3.58083976353111       0.138048672217661        3.53141170989662     
   7.71282883829011       0.129084315320458        7.36434959903972     
  6.130537724115101E-002  0.676588600659473        3.46672630837826     
   3.99144749954374       0.819733357874320        7.39931631426865     
   5.81189449758303       0.692648720279713        1.70487436890449     
   1.87838564270685       0.405865258655358        5.72072791076965     
   1.88606537184271       0.334526991442291        1.23783900449792     
   5.80803401152370       0.565046252345434        5.21321305030921     
   7.61316318153660        4.16896599213724        3.45756564297101     
   3.58683792641818        4.12229370435855        7.46668755184641     
   4.05457226753362        4.68208708411426        3.59682635219743     
  0.222887040765785        4.49501191041388        7.37912608251849     
   1.94479620838681        4.46256180677155        1.85786708197779     
   5.77689829115204        4.30923398199289        5.78608034167445     
   5.85135206095346        4.15557159734043        1.30820504911419     
   1.85732675655702        4.44848145118534        5.36481549007445     
  2.736346439125827E-002   2.40899861341501        1.24367842952830     
   3.80369950371580        2.45346505209762        5.12177628546346     
   7.59096513967716        6.36314184557863        1.62003816646908     
   3.94859635116299        6.38298052707443        5.82011251105106     
   4.18833874854610        6.43037820468433        1.17684627578047     
   7.55735795883652        6.33258618851075        5.23123791991141     
  0.124410213102867        2.37735467872638        5.67456408809429     
   3.69410718444584        2.45045766421262        1.91317642928713     
==================================================
     Total energy (eV)
--------------------------------------------------
  -279.242362787616     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.212144844998155       0.459452739695674       0.417749231363150     
  1.069244049619101E-002  5.925875799899004E-002 -3.755852310145320E-002
 -0.722055463338219      -0.594934265176958       0.135049396874013     
 -0.573552185159349       0.238314088739447      -0.302720483625498     
 -0.464980861026328      -7.595411467324099E-002 -0.257124247925430     
  0.376493605064719      -0.626654545108052      -0.151767261871317     
 -0.238096392909370      -0.183934644087783       0.333956529605731     
 -0.254078943723635       0.384995476358571      -0.145007816576550     
  0.101504789373080       1.059296551520710E-002  0.920249086682064     
 -0.809158974022793      -6.632729781276152E-002  -1.38409912846831     
 -0.181402391737355      -0.128932974635806       0.132900829443500     
   1.49951092971966      -0.439219189388930      -0.415407769284810     
 -1.672257616516294E-002 -0.529728825751824       0.411454609100263     
  7.093324003662638E-002 -0.250352194871801       0.697252233112098     
  0.207909536382669       0.766510774450078       -1.39585777787535     
   1.86996369482432        1.08233130953638      -0.489627944347718     
  0.446760298844567       0.458239113915085      -0.748883627993652     
 -0.361481707085730       0.687939796367767       0.643936475981193     
  0.223047772950380      -0.255773785490332       0.270011822294792     
  0.302976247400626       0.186458204514263       0.321280383091289     
  0.229973812663359      -8.803603377260164E-002 -0.364121839447469     
 -1.213177303370726E-002 -0.472008111526734       3.875321517344199E-003
  0.249391283910873      -0.188427933653138       0.318653948871662     
 -5.982008101463566E-002  0.244713679943970       0.354393205268360     
 -0.158708040705853      -3.211536894017637E-002  0.535631485261568     
  0.189719188133386      -1.579415264926027E-002  0.359527193677073     
  0.218196635444447       0.315226466536031      -0.735477205904175     
 -0.322123622150422       0.171903092981044       0.975942424273637     
 -0.463655863090365       0.642593464786407      -0.234800651166877     
  0.176832807021327      -0.325971180775383      -8.081888758997294E-002
 -0.281786099717984       0.226423828134729      -2.237115259297270E-002
 -0.277908746482733       0.258409178035625      -0.606381761386444     
  0.368185075254464      -0.674037825101959       0.178121911209058     
 -0.319319419405560      -0.463798848387512       0.121460376332284     
  0.240073151611388      -9.878167411355589E-002  0.443560648924960     
 -0.547152697621678      -0.328231923214834      -0.170616509109340     
 -0.846715847224512      -0.676118835829589       0.715493204853155     
  0.536822552668961       0.504641950380346      -0.265886471436864     
 -0.452950447224565      -0.103767538462964       2.441044531634381E-002
  0.245659444022444      -7.131544533529342E-002 -0.502470353952858     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -6.04889314719263       -17.5996495102251       -21.1581974133561     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.05506560784137       0.673858356701498      -0.720141974849324     
**************************************************
     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
--------------------------------------------------
  1.032968046763796E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.83743663766640      -8.279416209263556E-002 -0.137771321792522     
 -2.576787447842125E-012   7.86439255338727       3.253912398735142E-002
 -9.892372749725794E-013  2.768851943098036E-012   7.76535460809335     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.74218748992324        2.38303420859038        3.39683804955758     
   1.94257299977921        2.26428717368749        7.22116855904646     
   5.67166228439315        6.28548562743409        3.39062104727427     
   1.90000630651455        6.32476675170329        7.38282952838477     
   1.78617740309462        6.51513751723115        3.55241804885962     
   5.79720816561725        6.15396000013595        7.35040727422589     
   1.81557163086470        2.36902977787606        3.46819721863828     
   6.00996241134541        2.40118416807476        7.25579284827516     
   3.83821109997125       0.412497252900511        1.49631710280777     
   7.76719527105811       0.304816892614520        5.29034743337416     
   7.76783533299218       0.361731072918525        1.35775243467523     
   3.87689704002333       0.446899682585372        5.41286280677269     
   3.80371076054827        4.34070775215188        1.47518458142689     
   7.83349028435751        4.35006247585421        5.20602493338183     
   7.78107872020174        4.30944869135868        1.44516642791067     
   3.88584115726846        4.34389051517127        5.34479475572765     
   3.69326192326768       0.148112326909650        3.42186282816008     
   7.50763012099673       0.208996438761138        7.19743912870130     
  0.148370454030160       0.552301457352345        3.44127646094285     
   3.81072546003894       0.599541406642464        7.32090714581422     
   5.83481318812118       0.573757769035147        1.66147870288303     
   1.88363462198087       0.350268768989898        5.58190936953571     
   1.88200820788135       8.445264827321602E-002   1.46624162741320     
   5.81592760845952       0.542180924414852        5.07847389159889     
   7.47105120415803        4.25028108868105        3.39238042232262     
   3.56665144496138        4.23298136890853        7.32689105548011     
   4.15239181217506        4.38790970639137        3.35920771214469     
  0.117717231928592        4.68064281767122        7.43447045094986     
   1.85625140077505        4.51542788886990        1.92754077947945     
   5.82852165706879        4.24534047419382        5.50024184657794     
   5.78846991513443        4.11689654197740        1.19747773300948     
   1.92278283112867        4.45851232869921        5.14181598285819     
  0.183801326976717        2.37584986692136        1.29367546698999     
   3.75558108308945        2.37054175283851        5.22410141520805     
   7.59980470772708        6.25629545682971        1.64314047269331     
   4.12907967138239        6.31424314131486        5.45130855053092     
   4.16733441011353        6.24248622327594        1.23831087353746     
   7.56985219118398        6.29773527858012        5.17521594954737     
  4.120497265227723E-002   2.41030022804694        5.48428795637122     
   3.59691917485556        2.34637561289346        1.77797041389990     
==================================================
     Total energy (eV)
--------------------------------------------------
  -279.112726542251     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  4.553847700233836E-002  5.922843859567251E-002  6.598538219232125E-002
 -9.400542860959857E-002  0.634730995957246       0.348867678630105     
  0.550280374366522       0.448694156291118       8.750571368230163E-002
  0.377099877618767      -0.149945351787911      -5.739288526572765E-002
 -1.176384102706979E-003 -0.754617951403511      -0.160457485478448     
  0.801590614852371       6.776217663763358E-002 -0.792958049213653     
  0.161376328565397       0.324346320804497       7.007845467034271E-002
 -0.335931148542945      -0.412873241934181      -0.418203259081244     
  0.376946563477240      -0.390632675135863      -1.875017660536926E-002
 -0.818705986795908        1.78066550890588       -1.00865065850834     
 -0.128967800682150      -0.709025272354580       0.877834169633190     
  0.439344377908717       -1.25142807461843       -1.49331177046229     
  0.116603705868714      -0.816647588664261       0.394056054957842     
  -1.03165683937687      -0.493784455620713        2.60803684674979     
 -7.868238422056556E-002  3.062325008882314E-002  6.696238389179092E-002
 -0.288453194883253       0.163258466482126      -1.481644381800698E-002
  0.121432620128058       0.284818921845638       0.343387564287601     
  0.104138578589621      -4.117690626948448E-002  0.365778013679354     
 -6.036757759306385E-002  0.285438390832806       0.463408556706309     
  0.777909793960621       0.226053734116673       0.530325160613103     
 -0.506310933001157       0.196465683408174      -0.387448195739263     
  0.161503118129209      -0.517159740493640       1.514438041653654E-002
  0.128017289976077       0.304886877334523      -0.673510257971535     
 -8.624098341208698E-002  8.902951466642055E-002  0.317357536248421     
 -0.128269398314924      -0.586878501236217       -1.51837523883580     
 -0.241066486028774      -0.203526150430534      -0.661205478834371     
 -4.267093398848487E-002  0.229998162243414        1.01763439744941     
  0.124836168623492      -0.527537447487511       -1.00074891017793     
  0.518238894898227       0.260922838813400      -0.395098999630493     
  0.375545825213487      -0.394194852410840       0.492746246047085     
  6.279188474761421E-002 -0.222658991310248       2.542942233268300E-002
  0.101672991842737       0.311630344121649      -0.113550681878041     
 -4.474045026101313E-003  0.675586678388495       0.128825927300214     
 -0.207401216658637       0.439779113092155      -0.182851160124911     
 -0.315247449947024       0.113792879551997      -8.377131526784669E-002
 -0.648801434158968       3.414000372515796E-002  0.455042630059060     
 -0.964944996546571        1.04130400222179       0.726364347515979     
  0.319206374331605      -0.863723834618055      -0.216403706542074     
  0.223621107316938       0.301957655622305       0.362239906589392     
  9.062461752255208E-002  2.685577467763911E-002 -0.563463939507274     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   6.58152836836194        6.87283180615171        41.0024317096923     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   11.3514290279497       0.508202461546934        8.98577634645745     
**************************************************
     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
--------------------------------------------------
  1.032968046763796E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.83546354052662      -8.961177108458765E-002 -0.139549447920982     
 -2.577485805529765E-012   7.86269940651494       3.626146709639332E-002
 -9.958702961826435E-013  2.772770592845982E-012   7.76768440203031     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.73453315558094        2.38856032176775        3.40882688452786     
   1.95038894316876        2.25769573515899        7.22369131755275     
   5.66229966857908        6.26484312208961        3.40060075455093     
   1.89174527023089        6.33436120602489        7.38576148461209     
   1.78203828235668        6.51840144171440        3.54464514400077     
   5.80664914103491        6.14348167139396        7.35902682765085     
   1.81352695072354        2.36541816479770        3.47592829008931     
   5.99359104486555        2.39677134782702        7.26098949225281     
   3.83586676589480       0.407904447512019        1.49695259873343     
   7.77421094741128       0.303722615850915        5.29599925864296     
   7.76587879059332       0.366067606176946        1.36245357713025     
   3.88194334972853       0.438208905251269        5.40445675738470     
   3.80765236309080        4.33274180239153        1.46446351140516     
   7.83139548437767        4.34141339679543        5.21703603487106     
   7.78211323390894        4.30451811178907        1.45130778066340     
   3.87991338378340        4.33754333312617        5.35262320620853     
   3.67471226480515       0.139251863441755        3.45807010284292     
   7.52053598958054       0.172112591243618        7.18215835072632     
  0.152318933619668       0.558724700914746        3.43207107441263     
   3.82258063742379       0.598571348006677        7.31094197193200     
   5.83150853795864       0.585575032684219        1.65658578461706     
   1.90049361066344       0.335870131944016        5.59098828413345     
   1.87827901295880       7.795593528037667E-002   1.43968216303332     
   5.82716439197825       0.536107819670046        5.06737682307478     
   7.46994104316886        4.25267942554730        3.39680643109293     
   3.54643724258510        4.25939275336787        7.31076680291679     
   4.15385523682377        4.36722841255032        3.35964591816081     
  0.115650302656991        4.66590347083430        7.43497490412862     
   1.85201802100154        4.50273291223447        1.95464328538575     
   5.80656321921368        4.23303523340356        5.51176159877136     
   5.80181337762765        4.10898323020286        1.21401863465837     
   1.91851411534923        4.50140229160967        5.14192549393616     
  0.151042682137264        2.38631600914881        1.29120083443004     
   3.77211638723168        2.38746754410188        5.23061604007981     
   7.57563325956710        6.25761945311313        1.63991725924137     
   4.12827536629561        6.29213916943928        5.43800365608147     
   4.15798740897606        6.25186608390219        1.27537477453789     
   7.57650565191873        6.27232472199071        5.18627744602031     
  6.977161292458926E-002   2.41481279780977        5.48643751158836     
   3.57824151763531        2.31886419887842        1.74421392800951     
==================================================
     Total energy (eV)
--------------------------------------------------
  -279.187038819320     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  8.946326931886650E-002  1.780169326682080E-002 -2.821807389423193E-002
 -0.113697798837453       0.616387841357671       0.431843437034556     
  0.606177300015090       0.508845790052182       5.438271240818150E-002
  0.348612053175892      -0.248797704026860      -0.119851161704999     
 -5.703081226108656E-002 -0.834072277144141      -0.123136698847616     
  0.601140178925908       9.870664792190696E-002 -0.689331193536249     
  0.259148022039051       0.409976835722313       2.868220493584073E-002
 -0.274097715937182      -0.470490334535950      -0.375569289833017     
  0.386634698413117      -0.602659277533537       8.281118651758515E-002
 -0.774270408644831        1.36507570669565       -1.37578334756459     
 -0.240337604736221      -0.857046930036586       0.528187098303047     
  0.501256769973551       -1.12334898601735       -1.20003094745727     
 -2.701232430200949E-003 -0.712422357423460       0.667017150480953     
 -0.996685297953162      -0.507108590431636        2.42331737910247     
 -7.068539414911770E-002  9.290346955084997E-002 -3.830204569564983E-003
 -0.473771859317960       0.393318023647710      -0.296935115048986     
  0.185542186703687       0.471644404688678      -0.412335801364917     
  6.533677257985319E-002  0.112496848508324       0.854384176682970     
 -3.296089540510122E-002  0.291336970079799       0.657890100747827     
  0.823854922626702       0.175273009748402       0.755666653726883     
 -0.561917307337442       0.176702976728767      -0.345103345166147     
 -7.134307669849742E-002 -0.414952066143724      -3.862935408309957E-002
  0.177366770407500       0.410246963533554      -0.520638297221109     
 -0.137854691772327       9.412922683265004E-002  0.354939663353675     
 -0.162608349914719      -0.617991678448515       -1.37085095454279     
 -0.163007474181001      -0.248799329757920      -0.274725439915361     
 -0.100100068269181       0.152691029338588       0.873958276443798     
  0.159493454943411      -0.477679418240355      -0.845687562426833     
  0.580487877312570       0.253265596375229      -0.540238183581844     
  0.761612335176944      -0.409052800297661       0.485834433962133     
 -0.203770622797408      -0.211358243375074      -0.102315055699926     
  9.192225298528844E-002  0.150804081406941      -9.931459811563421E-002
  0.181678770712716       0.594182797389795       9.360605641502358E-002
 -0.334611077212957      -0.132477370430022      -0.152592697175439     
 -0.225412075470293       3.939875788808713E-002 -9.182209961815592E-002
 -0.540753484709041       0.361573349873782       0.561688854873551     
 -0.780652771258490       0.782336372953716       0.475006880683284     
  0.256090280434248      -0.311265758896885      -0.238037534632774     
  0.157587327327103       0.178481094960023       0.367125272566714     
  7.717318115523659E-002  0.433093096125253      -0.448270964929025     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   5.77651149502972        8.82799036940002        38.3104994210118     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   12.0459941445755       0.339716417777141        9.83475743957482     
**************************************************
     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
--------------------------------------------------
  1.032968046763796E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.86627005389834       9.206115380121831E-002 -9.633715928280143E-002
 -2.851271759396646E-012   7.87348247010940       2.121504971009476E-002
 -1.033896140277837E-012  2.776221745838809E-012   7.87517829191976     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.78593271113479        2.77177838236696        3.46011532325484     
   1.78645268285743        2.53379851584081        7.74268701997290     
   5.80316844781808        6.54744009122164        3.45453681655322     
   1.88433865768267        6.49471046297107        7.54601237042280     
   1.78296381341693        6.58474740637759        3.57412522742377     
   5.71817782254898        6.69192340955703        7.40147811709137     
   1.65498793996701        2.51691962511182        3.68668285220278     
   5.69489984588283        2.65642871220065        7.34049849927038     
   3.74845530412865       0.687833861734722        1.56222666305026     
   7.71756857428924       0.799482777361084        5.48886248341013     
   7.67561925586622       0.710400695369673        1.54088948243267     
   3.80973687978430       0.706475699388768        5.48075120718785     
   3.70916935324968        4.59577962297904        1.55173786048188     
   7.77885284477072        4.70434984911189        5.46385593001534     
   7.67325984438702        4.64798683001187        1.53384035408723     
   3.82009427064773        4.60681716355056        5.43046444183347     
   3.63211828619079       0.393567746810591        3.48780063244464     
   7.49199424926639       0.693066478942857        7.46412378364480     
   7.80115015058887       0.793007835286649        3.50717118429448     
   3.93220484722715       0.993736477540190        7.45813115526825     
   5.68514978155429       0.842404248964267        1.65561421016469     
   1.87188627515234       0.959928377006687        5.60064464757318     
   1.78244614227411       0.414656282958077        1.40478408226488     
   5.80341701687393       0.375162845447357        5.45064378591838     
   7.64033062578895        4.61333888582099        3.54843205351519     
   3.58860933389007        4.27131254936839        7.45128451549469     
   4.01701198608962        4.86212275997575        3.54166988855751     
  0.115640740854615        4.65526219384953        7.56059460122445     
   1.77512955873775        4.78934255787891        1.83062485708479     
   5.72138650466451        4.87399849031538        5.64521291706451     
   5.68839657701312        4.35571012652615        1.33243667376997     
   1.83836637179757        4.31016262065850        5.35605722746425     
   7.85993921400041        2.60909112186641        1.66991263404689     
   4.17877440186948        2.69996163097758        5.13333140628620     
   7.34069444217881        6.53543341882840        1.56480872086197     
   3.58748569980002        6.56606460102981        5.83127870776174     
   3.93835049614192        6.55928229442971        1.27187291617721     
  0.162451938420019        6.57378816114024        5.55540021983416     
   7.45736873472082        2.73749819999076        5.45422158238222     
   3.52027560443618        2.61814486676043        1.80913296104933     
==================================================
     Total energy (eV)
--------------------------------------------------
  -279.374122956207     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.353782186836302      -0.318086779936440      -0.750100569797425     
 -0.108839126520199       0.258558828379772      -0.691056133688223     
 -0.264655042627037       0.613709974745103       0.377742713971517     
 -0.423228600857390      -5.842886672581427E-002 -7.101479239850646E-002
  4.993773911317222E-002 -0.135564045399314       0.237977147595613     
  0.185170849892272      -0.325359620878286       0.249219262110178     
  0.644553727255240       0.469897381251302      -0.453991727921249     
  0.205608790952514       0.363868239725318       0.174973407388424     
  0.378360737586905      -0.576957287884837      -0.196423587104973     
  0.321372241488295       -1.36095705962829      -3.225984970717079E-002
 -0.586985372063732       -1.01464608839631      -0.265627682763554     
  0.323587746262729      -0.229274338635591      -0.187762148692320     
   1.00969746166073      -0.168787180070988      -0.100349552715533     
 -0.717226633469386      -0.138245009711112        1.06866029807424     
  9.361748771270152E-002 -0.617197909632200      -8.518293343353636E-002
 -0.926666501709917       0.164515907236790        1.51981087037697     
  5.769583965671377E-002 -0.105390242971643       0.590757782968945     
  0.327792131696852       0.302535505032930      -0.226394529269888     
  0.117295234040918      -0.501504883110238       0.253176231868673     
 -0.351700256525626      -0.232860707527580      -7.509525362788844E-002
  0.435461596867386       0.275025626679225       0.325204096030573     
 -0.484141553623148       8.999140038299498E-002  0.439413003032969     
 -0.217759235501436      -6.788187444551606E-002  0.158906706800288     
 -0.725760232030996       0.349085140060138      -0.575788239479819     
 -0.623768164450067       0.182372617747565      -0.961700348901169     
 -0.120552729555633       0.159801853000088      -5.075622194639914E-002
 -0.209524731654886       0.228089336074382      -0.889178741557341     
 -0.152307782584740      -0.420636141858485      -0.253655786392484     
 -1.749305680956920E-002  4.893288929443928E-002 -0.124918049680502     
   1.20849112756869       0.206419379934961       9.297331554503938E-002
  0.253247580805156       1.105841441046308E-002  0.238889602405958     
  0.393100255183784       0.201613407864532      -3.695161298538027E-002
  0.285109123813843        1.29524331370585      -0.593030934429936     
 -0.853625854829476      -0.902799062349018       0.769892393253000     
  0.493878060433076        1.15310724889299      -1.373578549135449E-002
 -5.351148520076245E-002  0.308947574083136      -0.502550706084255     
 -0.102943118448545       0.158186632588203       0.148504093357970     
  0.120217490301535       0.118301203969620      -7.586516788934596E-002
 -4.240327411085815E-002  7.850080595686255E-004  0.242869390941385     
 -0.283018482313523       0.230921554689670       0.333508354112436     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -21.6812462152130       -30.0225624065292       -14.4812936247228     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.844774486130504       -2.17204443019020        1.38396062973443     
**************************************************
     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
--------------------------------------------------
  1.032968046763796E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.86388344819520       9.072457934639364E-002 -9.223522577472792E-002
 -2.848205897158396E-012   7.87059862720319       2.851119513287051E-002
 -1.040593927571328E-012  2.782681745692926E-012   7.87057399915726     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.77419019760723        2.75272159377812        3.47395327293023     
   1.78572597117282        2.54180495098876        7.73048118063090     
   5.79685382773429        6.54812478295927        3.45973307975340     
   1.88768403374773        6.48708023045435        7.54080399375990     
   1.78600515077265        6.56736660570281        3.58768872218974     
   5.71949708640584        6.69481249076532        7.40801259716710     
   1.65125032159190        2.52993480529032        3.70256157193234     
   5.70293850800866        2.66519874726160        7.33832231189351     
   3.75670538605774       0.687578834594084        1.55302393477233     
   7.70960341262943       0.795272326486892        5.49403921540004     
   7.66769162727107       0.699719129609982        1.54595130545711     
   3.81148960541920       0.701574401467120        5.49094251216041     
   3.70163207973648        4.59376504924257        1.55905260621089     
   7.78976910834551        4.69834892429170        5.46932001978292     
   7.66970835207337        4.64346481473644        1.52975457922194     
   3.82881117248759        4.60561495448001        5.42947775152393     
   3.60957515705447       0.405668048719492        3.50630941636055     
   7.49943127175237       0.679352785001656        7.45761530251566     
   7.78857499300559       0.800216330367087        3.50410577731626     
   3.92864606857632        1.00676406517178        7.44029725498034     
   5.68730095887316       0.817844688835197        1.66606139643116     
   1.87669293128560       0.950264675764918        5.60506900340576     
   1.78369873641310       0.410235425081641        1.42813351393896     
   5.78494193117790       0.391919447882232        5.43912980202548     
   7.61853790489612        4.63067995111935        3.55118246712413     
   3.59735961390609        4.27056516680147        7.45453067809642     
   3.98865366031361        4.86122821011708        3.51795633566054     
  0.119212653461650        4.66579634854079        7.58033971712793     
   1.79840952881878        4.78335676401411        1.83146491413229     
   5.74921717748169        4.85526250741784        5.68722157210248     
   5.69728559107801        4.33365513575355        1.33259901381023     
   1.84356400537586        4.28926454988001        5.34634179358354     
   7.84283017916912        2.60999562921302        1.69123772022972     
   4.17889298954447        2.68840199286901        5.12191133618517     
   7.33560152830430        6.54898946081403        1.56235917887789     
   3.58480139985385        6.57251431101285        5.84306368789110     
   3.92541712340933        6.56849783144328        1.28711937039061     
  0.165377548390756        6.57860133700895        5.57469044183707     
   7.46970503155223        2.73842241012022        5.46498097945151     
   3.51684631371826        2.59145697883764        1.81566517803411     
==================================================
     Total energy (eV)
--------------------------------------------------
  -279.394919395374     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.527112368568362      -0.262965549534382      -0.918615332949203     
 -0.113852045559367       0.172046139599176      -0.584927635762384     
 -0.262292457813638       0.555460373348580       0.347828296053821     
 -0.465711700844293       4.430335247302001E-002  7.308977657848451E-002
  4.924043697539977E-002 -1.196922417264070E-002  0.174046330880545     
  0.177876596436719      -0.378450041913742       0.247506885723081     
  0.650551314060291       0.218553839765897      -0.637827526071912     
  0.181374303333175       0.360923105478036       0.166548111412062     
 -1.007152684213223E-002 -0.723462503857435       0.206447245788720     
  0.481515073493353       -1.31281447393460      -0.222673927216642     
 -0.276664365921701      -0.702172054645371      -0.321437639417791     
  0.125020516837707      -9.253411380394359E-002 -0.540328377339101     
   1.39481764024422      -0.309253047161821      -0.304549759790601     
 -0.903074469062308       1.007441317934091E-002   1.11505818039510     
  0.179009362404537      -0.492459506694221       0.339795250206358     
 -0.809665405095884       7.100050889880156E-002   1.43388937534242     
  0.180065020317508      -0.164922409727164       0.226956500045870     
  0.260118453583929       0.373335307355059      -8.035657490542344E-002
  0.110860802894745      -0.551645047965979       0.435944106874642     
 -0.277006056962984      -0.242847172661583       0.300317633688887     
  0.372656115300642       0.328197178192154       0.279993375316253     
 -0.641002461221589       0.129225222244705       0.466170326700128     
 -0.262685728839493      -7.314426178859734E-002 -7.888048952781558E-003
 -0.442587446363625       0.229279846511246      -0.506145631926368     
 -0.555997834334498       0.176892374743179      -0.871933560965653     
 -0.168455189952978       0.143356632373325      -0.170283357372516     
  8.001327021305368E-003  0.250964868653068      -0.280768654044046     
 -5.647903831154429E-002 -0.491637294699159      -0.681398415273488     
 -0.572330631156083       3.505291080072299E-002 -9.514804405382245E-002
  0.765426473972740       0.230012360970786      -0.101512832319633     
  0.108232665433358       0.142505240022327       0.297362457055124     
  0.499476603683052       0.408710889033974       0.108002194510900     
  0.333970381676599        1.18143628276548      -0.711125997458008     
 -0.962401417742985      -0.702383130333433       0.951267068979047     
  0.488907892466266       0.776713330637266       4.684017366773201E-002
  6.392309879549159E-002  0.134862672217841      -0.573102909755404     
  2.186002159054226E-002 -8.105580994405863E-002  4.450284264732605E-002
  9.132751098908427E-002 -3.588618136245712E-002 -0.140648038169106     
 -5.471806968789698E-002 -5.741950914982370E-002  0.229374173735141     
 -0.249189472825988       0.716897896485894       0.268351837926091     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -19.3784476328100       -29.8478236540270       -12.3289753028199     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.504493456133466      -0.510325396677871       0.183132347263084     
**************************************************
     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
--------------------------------------------------
  1.032968046763796E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.87670866360334      -6.541909015767498E-002  1.370620136412386E-002
 -2.855812005783432E-012   7.88944524309890       0.167367839818487     
 -1.059407387410228E-012  2.831721883858195E-012   7.82316136181061     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.70589565987909        2.72494520316172        3.59684828894869     
   1.83431583346949        2.47891917104149        7.53753838014131     
   5.77894142557173        6.55069273402913        3.68212065106026     
   1.69188059734101        6.33469367708026        7.71029489867666     
   1.83521268461793        6.44982288136027        3.81348124778340     
   5.68676623876972        6.55116866620537        7.60326139542262     
   1.93966398979250        2.42464225004589        3.61052850925351     
   5.78839457830876        2.52037338218652        7.49034780536474     
   3.87367676894093       0.612788751781038        1.67030879124699     
   7.71597027335825       0.552354951655284        5.56021814028272     
   7.76214089590181       0.558670450534556        1.65425629198018     
   3.75775466785421       0.539277420327315        5.57737461244982     
   3.78197735699151        4.54769781035687        1.73050174529638     
   7.65979488933823        4.52861153845349        5.66679478651035     
   7.67772491660874        4.49869059795951        1.73460196784801     
   3.72211059554002        4.46807626949659        5.74105645228227     
   3.56298732762229       0.508214673199117        3.59885961451669     
   7.48961709418009       0.731801870161455        7.50815849874549     
  8.822101451151855E-002  0.382081441258788        3.58112390670976     
   4.12805387363216       0.707438039635053        7.52817409239540     
   5.80186363685863       0.806067951842639        1.86507966238130     
   1.86260249096679       0.703926717205485        5.68346306350228     
   1.88544726477322       0.384053389871637        1.42579345244644     
   5.75834384338341       0.374297594238339        5.39556290166530     
   7.51194428867089        4.81261754431257        3.70941905467185     
   3.44202142956232        4.41456361432970        7.68777729045714     
   3.89766797056977        4.77505260163241        3.77836058526848     
  0.100019589784090        4.25866189200129        7.59778284492910     
   1.74311105213728        4.70537123387416        2.02189122445817     
   5.66482497365886        4.58656005018716        5.99321838168049     
   5.68845313370073        4.32830396984832        1.50052113486335     
   1.72486306031539        4.33671612689840        5.34123635315913     
   7.85079078862424        2.43071270133174        2.03373022345798     
   3.89163553129587        2.49523065809379        5.51452309695013     
   7.57974895374164        6.41765464830095        1.30950963869265     
   3.59556710245705        6.46853629316316        5.83797656307902     
   4.00973235053547        6.52502033918964        1.50553172567611     
  9.423924336734411E-003   6.52679342654260        5.87006413332019     
   7.49626474466070        2.53951441148983        5.29040722949516     
   3.66711740807055        2.55736533360548        1.89788681495413     
==================================================
     Total energy (eV)
--------------------------------------------------
  -279.359403274095     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  8.619796244339700E-002 -0.368911923220375       0.153585792678858     
 -3.041240139260370E-002 -0.257857678177011       0.128116676715268     
 -0.316230894490143       0.262133663256605       6.619978238247194E-002
  0.726564148919723       0.464824079337153      -0.100747158757670     
  7.784416648401377E-002 -0.104407291959626       3.409553388898669E-002
  0.164851359225373       2.629090416973776E-002 -0.468579058139743     
 -0.838111875639487       0.507397557044365       0.475453039809015     
  3.518031931336616E-002  0.209318613216612       3.208533914916042E-002
 -0.963260052741560      -0.849727187628507      -0.851347905396323     
  9.548005223096109E-002  0.165467883533887      -0.526133284729658     
 -5.055430956723618E-002 -0.858757337474360      -0.233774491387432     
   1.29859958556535      -4.974913380719358E-002  9.215612170605662E-002
 -0.977807176019867       0.259323179684740        1.34008119561086     
  0.383742890539652       -1.21857169028175      -0.397756731132074     
  0.440159303850161      -0.696831066141292       0.251122198048686     
 -0.374729080747185       0.887138830255326       -1.03325238510829     
  0.215126089636790      -0.571693496856036       0.325945511154621     
  0.352031383864683       0.380813655036336       0.121488396888458     
 -3.362518535654276E-002 -0.485042678213156       5.604613825666031E-002
 -0.476157509786640       0.247377764411147      -5.703654626736473E-002
  0.136430538184088      -0.274544879940309       0.322775839057950     
  -1.30382403751844       0.319720746847629       0.522796940885698     
 -0.365847615689230       0.273703580647986      -0.173348479241194     
 -0.113421640499877      -0.167974571770743      -0.352208833958000     
 -0.668900471133496       7.577756756486631E-002 -0.272309908681578     
 -0.179393978709578      -0.441214910400770      -0.909431589974797     
  0.661122144673115      -0.303779901794204      -0.755071037856709     
 -0.223340345481452      -0.145521974424601      -0.113921131352794     
  0.591574966249473      -3.756929987815999E-002 -0.263048159692026     
  0.594215002631409       0.186745680742209      -0.147751756606422     
  0.853510907119596      -6.945449610937431E-002  1.610594714916251E-002
  0.457452679650936       3.753109734012333E-002  0.549555391670089     
  0.235957076243388        1.48140670967164      -0.384857342259692     
  0.180823939558992       0.577707317786598      -0.108841560171219     
 -0.233624867811099       0.496814564899208        1.14032623892066     
 -0.174032730203031      -0.222590970966660       0.256240144528120     
 -0.172443352905526      -8.721589027869210E-002  0.848251184281469     
 -9.850599481999925E-002  0.109935380866512       0.190552742568501     
  0.132436862259843      -0.106326868562637       0.527790232443922     
 -0.121936586382515       0.344503306501877      -0.296545917383278     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -16.6192049172936       -27.3911743117682       -12.7369455530738     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.98274922497232       -11.9360602855317       -2.59373537001531     
**************************************************
     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
--------------------------------------------------
  1.034627702202361E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.87883624182872      -6.426572874033944E-002  1.523129587454548E-002
 -2.856028057589666E-012   7.89224914665289       0.163952184323631     
 -1.059440696674106E-012  2.837523719508522E-012   7.82498992201464     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.70886489736149        2.74060684143373        3.59954300957998     
   1.83802955248917        2.47372433748746        7.54499218697061     
   5.78231141402777        6.55076684633189        3.68472861831543     
   1.69114737006772        6.33206752249252        7.71862528687437     
   1.83064643126196        6.45607963651509        3.81566221775539     
   5.68274855427291        6.54601852513873        7.60531580682666     
   1.94156409065256        2.41284047236123        3.60982816156270     
   5.78729150896146        2.52052898594786        7.50163737499357     
   3.87538696550688       0.606134908022399        1.67323171333917     
   7.71331432256678       0.555123247805102        5.57662267701357     
   7.76020991459858       0.557533853862002        1.65499194941061     
   3.76568221994490       0.530537142748644        5.57547686637965     
   3.76823512170070        4.56991459791170        1.72092986247070     
   7.67478921279304        4.54134999668055        5.67479338940235     
   7.68043396104952        4.50188096692656        1.73632750536851     
   3.72716949012821        4.47504226522287        5.74582158346481     
   3.57247167443542       0.472041396868768        3.60263127241470     
   7.50370985694304       0.733236311547469        7.49447653234258     
  8.637661172461002E-002  0.358367188353502        3.60061846558210     
   4.09362696596064       0.678396814273119        7.50009743701609     
   5.80391121458075       0.803995113305120        1.86811363497674     
   1.84506715628467       0.714567833862171        5.66835597296720     
   1.88776109065367       0.378727696141182        1.44151340429855     
   5.75887354015341       0.343343812947949        5.40252630492990     
   7.51993610202241        4.81561065079880        3.71257109827552     
   3.42784499368161        4.39637792033579        7.67806695019073     
   3.91062255388513        4.77113695455640        3.75199819264902     
  8.188100080519795E-002   4.26290777563840        7.62526587589379     
   1.75681669178363        4.70122968786692        2.00385935409709     
   5.68561672787102        4.59157740746117        5.96350141740405     
   5.70064860796891        4.35150352939140        1.47281729321674     
   1.70788791261422        4.32923638062183        5.34079721442074     
   7.86281968428286        2.42786189675654        2.05043686206515     
   3.90319474063652        2.48512005928531        5.50969323684792     
   7.59679162121654        6.42043179571856        1.30786911700651     
   3.59662047812071        6.48260080751109        5.82782812987418     
   4.01470941619870        6.52043706998203        1.49994916871051     
  2.398912561279311E-002   6.53850549473974        5.85725758506141     
   7.51712585841144        2.53573546503630        5.30843659615615     
   3.66812277323875        2.54191486572088        1.87939234297330     
==================================================
     Total energy (eV)
--------------------------------------------------
  -279.368281153616     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  9.699927058138028E-002 -0.334106513245569       0.157476008591769     
 -6.395176531987673E-002 -0.276692977043679       9.149525325007440E-002
 -0.305658536995571       0.238968072918113       5.823043656764324E-002
  0.764376096972369       0.526918850386156      -0.179317373389855     
  9.425420430228784E-002 -0.159285447708240       1.367427602920079E-002
  0.264696555138731      -1.179896872109010E-002 -0.481970355154684     
 -0.748808735975538       0.479773220041031       0.489741394965751     
 -5.926010091616741E-002  0.203906387238947      -1.561884067483489E-002
  -1.04297011556167      -0.869069617091807      -0.962276713469560     
  0.208944545870455       0.130504002103122      -0.968571900399850     
  9.879597011096281E-002 -0.886616935974947       1.838253979542773E-002
  0.840751303020728       0.148591231468611      -3.710930061784492E-002
 -0.497160590884958      -0.332037010292381        1.35256562886188     
  0.140700303723789       -1.37408934271889      -0.405679778255012     
  0.500800806499984      -0.657643594986488       0.434671617321111     
 -0.387647431286905       0.730025240184208       -1.42843716023028     
  0.227725465261637      -0.423249504979843       0.117442103856572     
  0.236170728619847       0.406713734797102       0.624351536371991     
 -0.134062297721218      -0.319040323943255      -0.310817786724037     
 -0.236921026135181       0.387623390295825       0.532855758292546     
  0.121369506121969      -0.265663403331552       0.217202748481586     
 -0.820282550506633       0.306304092648682       0.530369327562575     
 -0.406991139559706       0.251341784889140      -0.194572070025914     
 -0.103031101548982      -6.363846680434496E-002 -0.300165465520712     
 -0.647672274220563       3.836463101289401E-002 -0.274956734133062     
 -6.539556093507322E-002 -0.309794163341798      -0.837290606037126     
  0.557125420572021      -0.290562608116254      -0.421522564649286     
 -9.011852468752107E-002 -0.214121677872228      -0.549196674501620     
  0.386006930383631       2.128838341196350E-002 -0.149432869460371     
  0.306848603469768       0.192308938330082      -4.305844703237171E-003
  0.516109278633641      -0.118296661199894       0.123058723293901     
  0.898874235902147       9.913534392447050E-002  0.573068496525872     
  0.144726067254132        1.48372960373525      -0.443801799041186     
  0.188922019814703       0.731966066472821      -0.110133346924116     
 -0.346015728632642       0.538390225084514        1.11367032888475     
 -0.219477560639530      -0.584481701500526       0.291497064579981     
 -0.216364575939993       2.674849055479629E-002  0.796666918914047     
 -7.981999895212723E-002 -3.356713357749319E-002  0.329723530810088     
 -4.082398271196061E-002 -5.861120074144789E-002  0.449178171852037     
 -8.661683781163547E-002  0.636856171371713      -0.234735948477137     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -19.7638903919929       -28.8151770288082       -13.2087106011220     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.29085318236900       -10.5292167849118       -3.66760441240813     
**************************************************
     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
--------------------------------------------------
  1.034627702202361E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.82866643996205       7.624986932763643E-003  7.485849174233493E-003
 -3.084607425291254E-012   7.84839681611063      -3.274185069893003E-002
 -1.289069842341914E-012  3.035278644394687E-012   7.77562574416577     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.58397943683836        2.57885035283205        3.57712645557779     
   1.79317735876802        2.41255078978617        7.59655645203676     
   5.68458742331871        6.46781574865500        3.55678759840874     
   1.59755161760961        6.24565680873494        7.58785820786164     
   1.80194629313622        6.32050722339478        3.52445058133198     
   5.65050798785847        6.58260850575953        7.38554735558734     
   1.83101847992543        2.51097430496515        3.60382925588931     
   5.62509301698639        2.63907700996831        7.46207373724482     
   3.69291711913789       0.440252032217265        1.59782512161844     
   7.67553936186237       0.570258576334722        5.55650740515288     
   7.59865493129565       0.505934126198208        1.68200561854606     
   3.74655133340310       0.555542548488355        5.57414741475869     
   3.71270000880797        4.42692386403359        1.60667247761036     
   7.62372206649928        4.42450821930339        5.54440668430305     
   7.63197997546794        4.49375924971353        1.63182232569984     
   3.71268204615745        4.56279215239047        5.53845352508840     
   3.62199954564912       0.193012300437028        3.56517637746199     
   7.40157810587153       0.872511839126439        7.50306188135771     
  0.113772065716500       0.225095683769552        3.57881937478613     
   3.97355625199943       0.802479606702667        7.50242490701956     
   5.66758191905473       0.671390399851072        1.92470716731213     
   1.79288052071545       0.842081561072785        5.56340810828941     
   1.70946743348737       0.284296334488258        1.27946305695249     
   5.69989268715166       0.371793343962805        5.39260637418770     
   7.55994590242983        4.76538320199797        3.54851596239234     
   3.63323996178465        4.29700112207767        7.39466808717131     
   3.72278585100910        4.65972460501924        3.55543698254652     
   7.65796426812133        4.22545423394456        7.47772525855869     
   1.74576224134387        4.60837762545175        1.59756852881571     
   5.64327043243901        4.81722521146250        5.58787592051552     
   5.68402801555248        4.27881274797088        1.48236905712376     
   1.74031670439539        4.18961168121651        5.38443600439889     
  0.100008023877204        2.43848530187181        1.87178594826824     
   3.88793558406616        2.59911623759119        5.35888363947741     
   7.36940282931728        6.43182511910118        1.39536797443154     
   3.43934645968169        6.50297916551151        5.83909897059602     
   3.88872871486840        6.37494023144163        1.29071113926035     
   7.81285348445918        6.44934491776960        5.84005557850649     
   7.31692398899314        2.51759431607057        5.23838392303756     
   3.54892346596724        2.39662341216951        1.82985340492483     
==================================================
     Total energy (eV)
--------------------------------------------------
  -279.436375342222     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  5.966943480085125E-002 -4.140669187285979E-002 -0.480894775645659     
 -0.180123550674097       0.202228996910889      -0.230722938637773     
  3.600225045166137E-002 -7.378118587395629E-003 -0.204762013766250     
  0.776000084532299       5.147303992474121E-002 -0.844842937444133     
 -9.086229343996395E-002  0.113915245986728       0.564043818775590     
  0.184849808865591      -0.190302111104317      -0.210872057394690     
 -0.177907118754945      -0.364216239135424       0.334401251281853     
  0.203769867207798      -0.280606757688716      -0.396908245606346     
  0.268445072623583       0.612956064191055        1.01749298057295     
 -0.341050612436991      -0.236125657404633      -0.337939489466573     
  0.511443402721442       0.866435934930375      -0.397742483415567     
 -0.625172510130705       0.446124194837797      -0.859627255406182     
  0.362693649493156       0.229153366782458      -0.600301870142148     
 -0.140073121724701        1.21015252255346      -0.797995522581443     
 -0.693033756011044       -1.34406142398625       0.255180164880980     
 -0.604168937229939      -0.728349434724840      -0.727207975489185     
 -0.377555483029818       0.195597812484337       0.398321158711119     
  5.567872678838761E-002 -0.208673936344169      -0.155514594904521     
 -0.472307506817848       0.225591353809475       0.298837479202067     
 -0.118938224742452       1.401767754846728E-002 -0.604351500811438     
 -9.119379967280358E-002  4.672488999231902E-002 -7.443578021397990E-002
 -0.154061973253624       0.161015876854613       0.591249157722400     
  0.580852078672380       0.180585835688508       0.583275338524001     
  6.676058004945019E-002 -0.228288757032305      -0.211521851433600     
 -3.834468179390849E-002 -0.123280704757672       0.744211831541013     
 -0.262021783139574      -0.525179703967513        1.41229929469506     
  0.395165278731828       0.232416147041703       9.399739302706410E-002
  0.355414750182922      -0.351670926857242      -0.385184770757122     
  0.349774318266455      -6.603823516009240E-003  0.480598757282021     
  0.397589611148961      -0.186875832931023      -4.675636329500433E-002
 -0.365338515145682      -0.156408536761969       0.612147322125059     
 -0.115470032662705       0.431825038060504       0.315693369134913     
 -0.486635435468989       0.676961888659321       3.158604962466609E-002
  0.425045335450181      -0.802343841525034      -0.193692658930523     
  6.865847915991863E-002 -0.215705032049280      -6.263916694304827E-002
  4.477379400024090E-002 -0.258166733522078      -0.302104430206546     
 -0.175243328817570      -0.170775708179443       0.439372210131444     
 -1.453745339662320E-002 -6.129307279630083E-002 -0.394242603873295     
  0.478687978852193      -0.191127306941069       0.314905124647808     
 -0.104487868608150       0.776836447565236       3.845513350952588E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   15.3099757022782       -4.98344695441405        34.4391750261534     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.25125770979748        7.39353511444157       0.755497106491822     
**************************************************
     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
--------------------------------------------------
  1.034627702202361E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.82022622909642       1.029518705655875E-002  1.558714248679659E-002
 -3.082378124662405E-012   7.84784490227104      -2.735647958834045E-002
 -1.289731029311849E-012  3.037958232208003E-012   7.77706621838432     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.59225020428645        2.58252408074827        3.58439584173057     
   1.79560628935658        2.40349781115974        7.59527850113524     
   5.68692067611062        6.47608544258532        3.56413205491168     
   1.59133382719548        6.24284793524100        7.59821884809039     
   1.79034537440461        6.32192952149158        3.53276483683711     
   5.64987830892660        6.57708792023843        7.40013245125239     
   1.82028379047517        2.51222483567180        3.60217728995238     
   5.62054857659692        2.64003590248467        7.47275838781038     
   3.69385079983056       0.443101361475119        1.59729136389065     
   7.65775622353691       0.561118933763075        5.56353900563001     
   7.58318612006281       0.495089463658101        1.68680691481137     
   3.72922158773961       0.551155107724152        5.58606410313529     
   3.71101990213287        4.44457132345961        1.62054472758641     
   7.61397884696218        4.42131398253728        5.55525782350033     
   7.62864997207920        4.49980529837116        1.63825231326603     
   3.71687155055503        4.55992482391999        5.55121497582803     
   3.59174180006621       0.175985842669361        3.55744092014625     
   7.36726003809229       0.881272871032595        7.52631814835397     
  9.922939653344717E-002  0.250725942770261        3.56633178088116     
   3.97355106448257       0.786052328723967        7.52230456331857     
   5.64640275988706       0.661284679824284        1.92325169489463     
   1.76546616811155       0.831737133185495        5.55837984044618     
   1.70588755956400       0.272900551158855        1.28445100694635     
   5.70820145395772       0.350393536672244        5.39329847763571     
   7.55304784328965        4.75639159279875        3.56231791662291     
   3.62004331058684        4.31970931272325        7.40762896460273     
   3.69419524522394        4.66163181589098        3.55693289030456     
   7.64495366990787        4.25162550936607        7.48080087546140     
   1.74876271986884        4.61008774688079        1.61732301212313     
   5.63680439285672        4.80945661541759        5.59123875079552     
   5.70323229502750        4.26881400432004        1.48611997117850     
   1.74598983168562        4.20017030269524        5.38813678193248     
  0.118438327223884        2.47430991942550        1.88451382438898     
   3.89602564576788        2.60524029679736        5.37134088293860     
   7.35601513101830        6.43873313982340        1.38919765324508     
   3.44004752298525        6.47876713248796        5.82995698722222     
   3.87629572531812        6.37629845982108        1.29091325293994     
   7.80113202983725        6.43217917962063        5.83752198226182     
   7.31454536491906        2.53822733902825        5.26449952848527     
   3.54722806408833        2.41450434523057        1.86052699890115     
==================================================
     Total energy (eV)
--------------------------------------------------
  -279.347200586206     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  3.035600322830795E-002 -8.345656311908721E-002 -0.476660687303429     
 -0.227254915995442       0.248993776159514      -0.170563207161280     
 -7.444368812580332E-002 -6.121233811168814E-002 -0.144109202508461     
  0.833115684124848       3.655956290139652E-002 -0.976060958598831     
 -0.103513130897764       0.136091645841188       0.625357809042726     
  0.105822272688275      -0.191981486453422      -0.332776305986156     
 -9.578878035742822E-002 -0.346018292119138       0.435087074382465     
  0.148287468878304      -0.280851400364227      -0.423011440375478     
 -1.812052315217676E-003  0.607571677801270        1.41195643176363     
 -0.349833524266497      -3.675282786303439E-002 -0.241797421474759     
  0.578309033762529        1.49056124614509      -0.432570048805493     
 -0.348338123300919       0.304538085787130       -1.06685056657190     
  0.481748241077212      -6.615572733054409E-002 -0.697907816085288     
  4.193412986864372E-002   1.40373409663105      -0.854695654460171     
 -0.540884846962122       -1.39842595571169       0.387709963378105     
 -0.801165007406831      -0.770245365274002      -0.957419774586877     
 -0.244518804585614       0.304019233475637       0.556949209255279     
  0.211063895047488      -0.303645698615518      -0.394864862026021     
 -0.405079471618298       6.849181050298644E-002  0.486200099814332     
 -0.131423297622637       0.153255541486916       -1.00899434428874     
  0.103145001337200       0.119434003979524       2.225568815877923E-002
  0.216540457848414       0.173567180878612       0.679337518428202     
  0.532328423109419       0.279826126978648       0.533166280564876     
 -0.390929524786601      -0.113262504542837      -0.177677806352022     
 -9.073219977548140E-002 -2.906769869415275E-002  0.614306401350191     
 -0.211919237028940      -0.641737792555411        1.44613627285560     
  0.546008107720949       0.241209192773118       0.279067842919000     
  0.400591030419308      -0.437437066509296      -0.235082381984344     
  0.307354244053716       8.070951693603115E-002  0.381138750012353     
  0.475415484475796      -0.143611531673867      -3.880488244655248E-002
 -0.800878209948155      -6.805339413407019E-002  0.662313053111936     
 -0.229478974032397       0.329623122078790       0.340287532090682     
 -0.669321065024796       0.127076940358300      -0.175399677014052     
  0.370903042141397      -0.988950590640417      -0.130557035569150     
  9.459209231288199E-002 -0.321428959328342       6.584455296371237E-002
 -2.126321437732825E-002  0.177783186902010      -0.205671185145741     
 -9.740315293805216E-002 -7.005860267902377E-002  0.434772657927306     
  3.223449811931916E-002  0.163322664785784      -0.333829630746875     
  0.364941838499414      -0.651862487220627       0.274032103279000     
 -3.936978748534372E-002  0.556262556375138      -0.160007036983378     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   19.4989979419318       -2.79000971664968        37.5156470581344     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.11477834225382        6.78611699501697       0.631521147500034     
**************************************************
     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
--------------------------------------------------
  1.034627702202361E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.81251408802991       1.192308528328422E-002  2.392965877160103E-002
 -3.082343044892620E-012   7.84702187337680      -2.094680317545616E-002
 -1.301274048467356E-012  3.049813752464443E-012   7.77926445183262     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.60049172246469        2.58530127610256        3.59114069183143     
   1.79908889522228        2.39581182341953        7.59551730259692     
   5.68980161996558        6.48242249628126        3.57301833942135     
   1.58760996389047        6.23914248204208        7.60877939084967     
   1.77917318637017        6.32207318331544        3.54451247928050     
   5.65028327319911        6.56923232331477        7.41587325318342     
   1.80963412313962        2.51214210267089        3.60236007955765     
   5.61738482099039        2.63977594594776        7.48344619013620     
   3.69539274604977       0.446768159890568        1.60030883161565     
   7.64104270913448       0.550261466899893        5.57077564886201     
   7.57078788949461       0.486516053257055        1.69127280013995     
   3.71171770466624       0.546661795696125        5.59523742901748     
   3.71126842063285        4.45912556812845        1.63366914533433     
   7.60526163097646        4.41900984260627        5.56585306976076     
   7.62538772164590        4.50154738044684        1.64644877241611     
   3.71877943737628        4.55428357911884        5.56320398183047     
   3.55967256796638       0.160508397383057        3.55732763432805     
   7.33969942885459       0.886600495337662        7.54120785064901     
  7.905716573526070E-002  0.277452010632990        3.56371359316244     
   3.97179636599159       0.771691889286102        7.52906405148347     
   5.62674642620279       0.651566738166312        1.92067425382196     
   1.74013543097123       0.822310981220682        5.56553360707385     
   1.70832548798300       0.266202748627923        1.29651788133733     
   5.71137474308150       0.324121691413138        5.39350256980931     
   7.54362874655257        4.74659532958029        3.58653258281351     
   3.60265185666550        4.33140313610245        7.44188354337231     
   3.67316355580411        4.66306390190460        3.56223364921818     
   7.64187521904141        4.27183803205895        7.48465343230647     
   1.75616732105219        4.61375711380545        1.64471015473258     
   5.63948671571103        4.80030590702460        5.59548650030299     
   5.70790101392437        4.25805105976380        1.50220691501590     
   1.74875410735426        4.21676772387720        5.39702605004384     
  0.126809180557973        2.50943133973574        1.89596724509635     
   3.90853716646916        2.59514422229870        5.38137614473528     
   7.34406703450492        6.44037437453619        1.38680416253417     
   3.43872818185033        6.45614564714029        5.82189048349245     
   3.86481978259708        6.37791049023367        1.29783789045584     
   7.78870757453641        6.41178772929119        5.83271489869863     
   7.31749584293571        2.54753553499083        5.29655586244947     
   3.54763887693302        2.43893056966842        1.88653264641361     
==================================================
     Total energy (eV)
--------------------------------------------------
  -279.315816787657     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  4.010527715642614E-002 -0.117692899536770      -0.456490668180225     
 -0.266761861156573       0.281877938599969      -0.110797390824340     
 -0.175796889172454      -0.126008805362901      -0.115053171793285     
  0.868567783575939       4.815873910821462E-002  -1.04553962555757     
 -0.132607604336725       0.150217039674139       0.655999212044158     
  8.894607903969143E-003 -0.176903144253763      -0.426902442307120     
 -1.957966749979611E-002 -0.319753011756373       0.520320517054415     
  9.398241975721747E-002 -0.264779158063193      -0.419541291551002     
 -0.243562765238132       0.624251901455524        1.58415976474500     
 -0.368172797933964       0.109321391438815      -0.131040106199521     
  0.591028358548237        1.84609538839573      -0.442522083109050     
 -0.113693185866338       0.113378752659526       -1.22092320380921     
  0.487676300766413      -0.295802557622767      -0.583134710892867     
  0.208455349159072        1.48115340876862      -0.850416346101728     
 -0.433889680035007       -1.34306603931860       0.548430888189830     
 -0.863423754961986      -0.882118758562921      -0.841476642858575     
 -9.757073234578782E-002  0.436178079594934       0.581958353925717     
  0.347033521309405      -0.401724967499308      -0.426017168353772     
 -0.305621467658603      -7.783719619143009E-002  0.461518909803795     
 -0.138096042014561       0.248989856567107       -1.05444315521839     
  0.310495595781504       0.190806703921261       0.111750580137604     
  0.498976071067110       0.183006105937962       0.705018906060972     
  0.395863681981138       0.345255666748522       0.456900410618752     
 -0.702679435746526       1.575926595019339E-003 -0.132835979777766     
 -0.120282131629751       2.568698660662188E-002  0.274984552918263     
 -0.124473768076836      -0.701147613947765       0.872365424542151     
  0.663952294790419       0.241487376279743       0.483235331618238     
  0.388817547629438      -0.498023337801599       2.814696969632300E-002
  0.128517439385008       0.162479990578648       0.285705205489142     
  0.348277128133918      -0.137525352857191       9.159317507371877E-003
 -0.907298206960830       7.472032693725775E-004  0.632893282949857     
 -0.258061940499307       0.167621695124662       0.322611989056622     
 -0.762452002008369      -0.339896044739734      -0.331326531568159     
  0.267005240242805      -0.933857143056263      -5.632202204931645E-002
  0.132298813432080      -0.347212918106383       0.187474521663469     
 -6.931807777178488E-002  0.530348116884599      -0.102424023826095     
 -1.279199228796082E-002  8.279846363363015E-002  0.395562775378023     
  0.106051058446637       0.411807333435665      -0.238881821889290     
  0.221261462496382      -0.935949065702972       0.176313521840565     
  1.231851896274940E-002  0.210971283881443      -0.309147745802642     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   23.3936140501098       0.479392929036605        38.2887921187405     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  7.148899503699518E-002   6.28555209748856       0.580543151081823     
**************************************************
     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
--------------------------------------------------
  1.034627702202361E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.80487370652074       1.329151998608616E-002  3.363879166049456E-002
 -3.082765327177224E-012   7.84741077623444      -1.491179873391836E-002
 -1.299695206263871E-012  3.047985077842504E-012   7.78242806989035     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.60809851093726        2.58868065252704        3.59832289069686     
   1.80237392385684        2.39009534637136        7.59712383962379     
   5.69242372659463        6.48994552364454        3.58183758721488     
   1.58558470702713        6.23502235299239        7.61874192229412     
   1.76849654101065        6.32270648409448        3.55912412738312     
   5.65071890987362        6.56194818341240        7.43185083242283     
   1.79922387190325        2.51164652857590        3.60461177568055     
   5.61508323802657        2.63840271577906        7.49480879266437     
   3.69673327318105       0.451544233726171        1.60710013425587     
   7.62353772402886       0.539771993852845        5.58041430720578     
   7.56067611070022       0.481857146706033        1.69711025440528     
   3.69420969798434       0.542181157430448        5.60242328488118     
   3.71202743519315        4.47236205809321        1.64524140500368     
   7.59750760013654        4.42064416485029        5.57694464616352     
   7.62133222275870        4.50074126117820        1.65708560778751     
   3.71821179428001        4.54674038003451        5.57483796100299     
   3.52806856789607       0.149868262977731        3.56528485910484     
   7.31819614649493       0.885812040523033        7.54961958225341     
  5.559828691796707E-002  0.301815382722279        3.56924247524379     
   3.96795560366049       0.761394230508661        7.52293250313839     
   5.61166356769158       0.642624273756680        1.92193766554828     
   1.72008568605867       0.816494129038138        5.58466868186194     
   1.71711436855786       0.263424114655503        1.31275319818267     
   5.70372135332920       0.295494554507804        5.39158037797223     
   7.53107665117339        4.73795503785188        3.61667750158040     
   3.58461766676800        4.33227763457970        7.48882302501222     
   3.66051925134247        4.66579635647166        3.57347250038182     
   7.64531122654013        4.28645222194710        7.49307448044953     
   1.76504839270796        4.62021653558616        1.67589065492420     
   5.64638611154777        4.78923447285359        5.60263280481936     
   5.69773611000335        4.24938899304307        1.52979151486060     
   1.74847976909912        4.23841952060254        5.40960942576204     
  0.124482282555754        2.53922372008444        1.90150382732571     
   3.92387920343624        2.57297821019532        5.39203760726623     
   7.33566700943780        6.43585403762171        1.38857064515246     
   3.43575337379494        6.44047913021290        5.81680558542979     
   3.85435470609286        6.38065633197238        1.30974122377489     
   7.77968768285723        6.39852575289922        5.82611070134094     
   7.32355430435286        2.54123744798506        5.33220831115050     
   3.54851532249602        2.46552407098939        1.90440255186140     
==================================================
     Total energy (eV)
--------------------------------------------------
  -279.359975507035     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  6.357389238550341E-002 -0.140598497772056      -0.412573728826550     
 -0.296716372714833       0.298254317953239      -6.097226108724553E-002
 -0.269207270722731      -0.212385439010525      -0.111546206781036     
  0.894616901310856       9.050491177238115E-002  -1.05848551965005     
 -0.160731469731769       0.154937005048983       0.658684962106511     
 -9.244136203991639E-002 -0.149328039778329      -0.488742273440551     
  3.829675477821950E-002 -0.293340537970012       0.572711354817362     
  5.268143175311562E-002 -0.232401762402547      -0.390971632928298     
 -0.429431986270914       0.642195589365777        1.50032450966129     
 -0.389994942787752       0.228870550603374      -5.282962402556454E-002
  0.610074568308531        1.94424822092147      -0.439107256998114     
  7.357099720949176E-002 -8.191633742266954E-002  -1.37322975999712     
  0.422054619706141      -0.478613464795414      -0.239730167810580     
  0.305272317740295        1.31686847685322      -0.758434626367384     
 -0.428223929307187       -1.20584358817100       0.683470620299565     
 -0.833556526724543      -0.955296077875461      -0.591339725456380     
  4.359206593566565E-002  0.567179960115826       0.484869467156407     
  0.433251944439900      -0.494806403094439      -0.333629181391413     
 -0.188533327665117      -0.185591889223581       0.322913080228932     
 -0.131971186539751       0.282549816835572      -0.694884084711129     
  0.463012310217052       0.252544684445812       0.163895141929723     
  0.693896373335466       0.179297318699987       0.672549024989217     
  0.182444048456882       0.379311184162858       0.369545872520379     
 -0.842352042058873       0.114535192321753      -5.270974082103132E-002
 -0.121829164592404       3.914510735134828E-002 -0.143234968567771     
 -3.813331664944299E-002 -0.709867722045210      -5.829645791251510E-003
  0.737457660641451       0.230621545612536       0.614261822346682     
  0.336016430572665      -0.529607308378185       0.268394509797981     
 -0.130865373851736       0.215839862111990       0.207674352481850     
  9.866812062466623E-002 -0.137719032213205       8.265261961559063E-002
 -0.710963886913756       4.915981911734712E-002  0.525666840873171     
 -0.193040002371696      -2.353612027919757E-002  0.275522087300140     
 -0.757481433600883      -0.747849381129905      -0.399927444367288     
  0.130032147135975      -0.674439101379096      -5.129292797124044E-003
  0.163206267946501      -0.216984686022624       0.297508647545593     
 -9.781536619902881E-002  0.687247644344476       6.055080918696722E-003
  7.517417022058265E-002  0.257743197358226       0.335807779025558     
  0.164326427264099       0.593855933531355      -0.128876264240137     
  9.826231139518088E-002 -0.903595958295420       7.425774006213721E-002
  3.643012280812438E-002 -0.148641983862263      -0.379048251336718     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   27.0776230979156        2.38941029799576        36.5684090712873     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.636254938331411        5.62083920441830       8.481522974601985E-002
**************************************************
     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
--------------------------------------------------
  1.027844682590170E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.82871702918017       5.048195878198329E-002  5.483286876733433E-002
 -3.396446262918306E-012   7.88179610217137      -0.132429598980383     
 -1.061222209169820E-012  3.022173117840230E-012   7.82733734303208     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.56428818664954        2.40155121548793        3.46375632441094     
   1.67408013838344        2.12538712603169        7.53247689277383     
   5.54809950843306        6.32928580780470        3.28992972397858     
   1.72956968338739        6.08240080746003        7.51079196676687     
   1.69975294345476        6.03702409588293        3.73830226440879     
   5.63031480587397        6.38438596546620        7.27492516359705     
   1.60348305375005        2.10611753694626        3.69832315538015     
   5.66919904402606        2.31518090730944        7.28764736132495     
   3.66437175488474       0.324004134946727        1.61593922631561     
   7.62603778864535       0.290343283492062        5.54190805415766     
   7.56623504832626       0.245640648018671        1.63560231418692     
   3.71419800694345       0.281067600686845        5.56056634206842     
   3.62458889890775        4.21783272713116        1.51291500375653     
   7.63818780305419        4.31666061815257        5.53107715689091     
   7.54629576780782        4.25603545773590        1.62233437646672     
   3.72325260392750        4.24642176135882        5.47336439354833     
   3.59254130602027       0.111987965853860        3.61879168925258     
   7.48339023547306       0.583368276935232        7.49670539815603     
   7.70986021649188        7.87015506852781        3.47820199879925     
   3.98791101747882       0.556233494684691        7.49627156936269     
   5.63603193193664       0.574319753885535        1.80916889582957     
   1.73891789828338       0.463622024826695        5.74192084872794     
   1.74807548473356        7.83395529216507        1.36302439556786     
   5.69147874959845        7.76390751968528        5.29978759374274     
   7.30661271138991        4.53822298271979        3.57169353022238     
   3.44614911008498        4.00770229974804        7.42582406014904     
   3.94288698673531        4.51495265865211        3.43705386199566     
  2.488771716362713E-003   3.94795728004408        7.44218828217902     
   1.64888906569913        4.55491482064281        1.74051219969683     
   5.65075188848621        4.26423130853204        5.73420061320136     
   5.65795184243128        4.05563696887258        1.36661707127798     
   1.80074384445808        4.10156848201426        5.33565072994492     
   7.79718571034422        2.27782068415188        1.87627374584451     
   3.94174140051775        2.28951449153689        5.27876174007765     
   7.19961291125853        6.14080087968894        1.19657801843885     
   3.50285486570796        6.18787525263253        5.77218603553676     
   3.93569549507235        6.17684705734609        1.18738824016992     
   7.80631872470398        6.23124269499699        5.75596943015248     
   7.45065620876806        2.26940653381415        5.22881966443286     
   3.34914584207102        2.31945982148324        1.84250504442015     
==================================================
     Total energy (eV)
--------------------------------------------------
  -279.434929370113     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.361064524669866       0.162356148222773      -5.973003280685668E-002
  0.226185419070675       0.289386529617895       0.360941839295406     
  0.310655835184460      -2.440010717151157E-002 -0.108824655431893     
 -5.809347964096905E-002 -0.223120309246514      -4.272767527734942E-002
  0.352802304180159       0.619942476667790      -0.654572345188904     
 -0.195657420313166      -0.610068645360598       4.728272420762633E-003
  0.604238812389479       1.798400213356717E-002 -0.410141626122365     
  0.206685542573631       0.313504693938416       0.405975853857389     
  0.344781939268325      -0.523476718010729       0.131919884732549     
 -0.640304849203438      -7.949244270937700E-002  0.329221261508109     
  0.392501524322968       0.577151125064708       0.173091509747170     
  0.210831645919489       0.115986270198733      -9.815256179733264E-002
  0.727695833794903       0.923573478189359       0.399930583110974     
 -0.963252427111632       -1.36462829791318       4.516973148721384E-002
  0.419843172286629      -0.228391041049235      -0.634227202580466     
  0.227775420754940      -4.567236392991046E-002 -3.580478815201244E-003
 -0.527483802450999      -0.332639017717523      -0.391040422068609     
 -0.181758432262433      -8.740570749329246E-002  0.308115194231562     
  0.380222108124400      -9.955676010351258E-002 -0.443718031591020     
 -0.620005371688047       2.563669480377888E-002  0.116364580298058     
 -0.273628902910007      -0.145374841478120      -8.462951652340203E-002
  0.354715624042090      -3.078859442433973E-002 -0.360693820551869     
 -0.579976993508505       0.437920424051889      -5.249214482379895E-002
 -0.391912976427278        1.01498152689200      -0.247333609342174     
  0.360835023644607       1.134914502881779E-002 -6.943355652900052E-002
 -0.121503022603744      -0.431825065397206      -0.256732206032501     
 -0.470701964093898      -0.173363631349688        1.05384864823657     
  6.973739626076846E-002 -8.123831149843225E-002 -0.178000932093515     
  0.577317238340401      -0.137767943696320       0.173453767147332     
  0.536384890712332       0.706902058889506       9.768546440313677E-002
  -1.28907144270800      -0.816669024383428      -0.109064505085193     
 -0.929789471341944      -0.387250939687937      -0.601658206399696     
  0.195646945704120      -0.195727899378514       8.364607114046962E-002
 -0.328534636294333      -0.740187338883154       6.800899419371234E-002
  0.926442032844302        1.08396860972342       0.799784072667191     
 -1.682027536477517E-002  0.437750818632485      -0.517787245286837     
 -0.303582592966160       0.604356185652044       0.460757153344875     
  0.292685746666135       0.114685793437607       9.384483121219260E-002
 -0.213497745563375       8.684908434326828E-002  0.249515520935015     
  2.978703136677033E-002 -0.800447149001005      -3.524858695703965E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   4.29509597657975       -24.8028724554094        2.23698585072729     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.57707785065237        7.42686229343546       -3.48509689591145     
**************************************************
     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
--------------------------------------------------
  1.027844682590170E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.82667173047656       6.047720801634520E-002  6.241031595927572E-002
 -3.398070294737351E-012   7.88083273148116      -0.129792976780117     
 -1.063448482814751E-012  3.024083971883411E-012   7.83120865781128     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.55751324459698        2.41941249844352        3.47368175036123     
   1.66160563116258        2.12435364168220        7.52976088339122     
   5.52832581893814        6.34103185705673        3.29715611073015     
   1.72188046103957        6.07982645269442        7.51659726556749     
   1.70717813486404        6.02933775913973        3.74321000716375     
   5.63925482282815        6.39055583157939        7.29055717833092     
   1.60832300230615        2.10127710611370        3.69292600052354     
   5.67206104393713        2.31031150186197        7.30860028863009     
   3.67555674893511       0.322903970971654        1.62466077395390     
   7.62515671420627       0.284081978095562        5.55116991100755     
   7.56366431286328       0.258917674699891        1.64179298878265     
   3.69998651306439       0.273700844898980        5.57694756301304     
   3.63017243689043        4.22557652098110        1.52757387205881     
   7.62758580667820        4.32123068077530        5.53574256003433     
   7.53572333184687        4.27033765459094        1.62912848213198     
   3.71836310574160        4.25373148469519        5.48363506295949     
   3.56980003811360       0.108863213926980        3.64281973702561     
   7.49555036627103       0.603249658636785        7.49227200804999     
   7.69442048030919        7.87276172887727        3.49442095219957     
   3.99321897899993       0.555193998448677        7.48622885351417     
   5.62717543948047       0.550049545070552        1.79446824024629     
   1.75097875369557       0.447910745235024        5.72798538236269     
   1.74461402023819        7.83360771053211        1.38926372353479     
   5.68486693047632        7.78807327850318        5.32753067947656     
   7.29352209282095        4.55708779440348        3.57431219220677     
   3.43072583148869        4.02689943823165        7.42775561173251     
   3.95372973943186        4.50794969925552        3.46005592831932     
  1.452744796109146E-002   3.91586492819774        7.43385549303236     
   1.63658862924884        4.54381292660177        1.73326867529302     
   5.64296568739673        4.27517861948646        5.74593193101878     
   5.64133514807796        4.02197381151358        1.36020327349216     
   1.80360952002592        4.05464640942267        5.33948751947443     
   7.80604231951257        2.29952307007839        1.91337249762317     
   3.93948133776285        2.29815652120548        5.27983672346356     
   7.19533125180580        6.12949613843019        1.17856940905210     
   3.52790743985846        6.20415067656777        5.77574676109158     
   3.92840817326365        6.20036387793910        1.19333273328619     
   7.80678418453955        6.22490503916632        5.78198350882138     
   7.47651740985448        2.29725597200123        5.21423747244583     
   3.32364286923057        2.31749424665162        1.86331010460969     
==================================================
     Total energy (eV)
--------------------------------------------------
  -279.416360909243     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.431786451169828       1.739734471398150E-002 -8.308067942943290E-002
  0.376628248701245       0.279446734916087       0.372960708586119     
  0.429788253516361       3.340346947274374E-002 -9.127287946928235E-003
  2.348397710448567E-002 -0.205482569306388       6.091092877609656E-002
  0.254342678564552       0.587476604109407      -0.690355750255577     
 -0.351406969161532      -0.591188082950555      -0.111103749521630     
  0.638732412636475      -4.198609709408397E-002 -0.361758492611485     
  0.170736514181849       0.365203322922563       0.225602746462663     
 -0.176434351740650      -0.363914513334413       3.705039775066413E-002
 -0.601031273526466       0.302817397298280       0.170713889458442     
  0.505989803063641       0.501745423915327       0.224554118134691     
  0.592572000800940       0.495347700189682      -0.357056716948649     
  0.404254618078500       0.656418248834433       0.112672417341889     
 -0.753187409801671       -1.55124183662501       3.671919419997012E-002
  0.471855064099650      -0.546455618926690      -0.686838289323528     
  0.276231802268856      -0.235388814365376       6.165451265992881E-002
 -0.398538400820824      -0.348101173909537      -0.657618178426901     
 -0.180985190117630      -0.138894965750009       0.516341508815123     
  0.346523853265446      -0.179559389995359      -0.499120805534498     
 -0.707058506760860       5.786860643753268E-002  0.575989322210324     
 -0.109351280769892       0.101710033225755       5.127158927331758E-002
  1.943563144522462E-002 -2.723109942544510E-002 -0.217223474514554     
 -0.509057799595432       0.374213028136821      -0.149989890724625     
 -0.298269622908250       0.874137182007057      -0.365606343922194     
  0.319874541716080       9.042276008482766E-002 -8.742448637652143E-002
 -7.668355029159521E-002 -0.419265482856504       2.376298401055345E-002
 -0.514866455032401      -8.758257516833130E-002  0.821084792944684     
 -0.117763096673360       8.851414641846048E-002 -1.253667507748930E-002
  0.671448061820177       9.472628001638280E-003  0.277604557717222     
  0.594641823460113       0.668489084104931       0.137100058155763     
  -1.05732039493306      -0.629179354436164      -1.450389225428570E-002
  -1.00779672351686      -6.527575021793182E-002 -0.629171916749699     
 -3.758843379858430E-003 -0.370969996578259      -0.109556251325068     
 -0.319458347489216      -0.803798699501406       0.154516766057535     
  0.970525313106929        1.29362535258311       0.938476295851529     
 -0.239274481312003       0.111082165786315      -0.433177459857992     
 -0.230168419005557       0.231666488125500       0.500453712502868     
  0.277590928984330       0.272928484822449       2.720856215303382E-002
 -0.396464718056082      -0.217514327727393       0.371365888068719     
  0.279397839685489      -0.591573948451968      -0.226635622802567     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   8.00173361106492       -25.8663790646444      -0.463660729846189     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.56982295962339        7.19534663476723       -3.36302284582553     
**************************************************
     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
--------------------------------------------------
  1.027844682590170E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.82516687820223       6.944936611140272E-002  7.033599124118931E-002
 -3.391328790441214E-012   7.87895327951105      -0.127040503222457     
 -1.056754490075360E-012  3.020107630705248E-012   7.83518006450864     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.55258249102359        2.43617503306768        3.48323675362679     
   1.65035899228188        2.12245522863579        7.52883156491623     
   5.51070109930485        6.35109791150102        3.30412980013426     
   1.71440165010410        6.07579009835803        7.52234569038198     
   1.71395931551687        6.02349061885408        3.74644917239934     
   5.64632693328162        6.39340482801873        7.30489683530712     
   1.61467002080479        2.09529199762687        3.68705727762436     
   5.67532740847176        2.30508910140654        7.33105133674970     
   3.68783321470008       0.321144083258458        1.63252230605793     
   7.62416590809843       0.277172465651353        5.56213757674568     
   7.56308447890771       0.272777695671025        1.64911047806982     
   3.68711650324468       0.267924251609144        5.59299239254697     
   3.63751566883909        4.23387698666564        1.54229891491042     
   7.61571306020669        4.32078072513592        5.54065480307305     
   7.52623237581321        4.28142842508689        1.63500258307004     
   3.71432430519846        4.25878398591513        5.49467741358646     
   3.54227156393462       0.100600006463908        3.65878418102658     
   7.50724811935038       0.618283849074408        7.49611649290784     
   7.68769626466698        7.87113936643779        3.50699325590485     
   3.98988657474439       0.553770353611378        7.48657370736610     
   5.61783081339106       0.524594062806903        1.77978476019997     
   1.76009301433514       0.432335152350027        5.70973205099281     
   1.73357945728194        7.83624590345292        1.41312571210622     
   5.67487551423175        7.82405302037806        5.35269940442962     
   7.28860170241235        4.57776269557471        3.57617025573245     
   3.41386212209798        4.04024595353549        7.43043666888974     
   3.95778061185266        4.49876400142783        3.49229918240946     
  2.304955276415376E-002   3.88418202841998        7.42461410058530     
   1.63364098309749        4.53018998521655        1.73088688094255     
   5.64362041752734        4.29583484900251        5.75977487488671     
   5.61200777457750        3.97784631593559        1.35508326519445     
   1.79210019382331        4.00448892984760        5.33754346230156     
   7.81468238606926        2.31706533130287        1.95066357482393     
   3.93239125281569        2.29249458291725        5.28492113091476     
   7.20390899061623        6.13660903695044        1.17626704412370     
   3.55162221120469        6.21936678245912        5.77410374817460     
   3.91802019745658        6.22640191615015        1.20660471146790     
   7.81385224874067        6.22077915626057        5.80746570528233     
   7.49625386228795        2.31867920082340        5.20518603154304     
   3.30102788331745        2.30756500781032        1.87973829029303     
==================================================
     Total energy (eV)
--------------------------------------------------
  -279.423326384207     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.471049953028872      -0.126952812232946      -6.987614063325359E-002
  0.547913052098374       0.245971644162806       0.369017892919870     
  0.527305530399047       8.003667239499661E-002  0.123855743341833     
  0.103244963091687      -0.179736018140680       0.169630128884444     
  0.167694077437339       0.547774887256611      -0.714294957890142     
 -0.438691100332423      -0.535550435037351      -0.180558858661920     
  0.665732565795535      -0.109069012306822      -0.291415836591073     
  0.107315920193249       0.363026493158023       2.688512465148398E-002
 -0.848488442875461      -0.147173848159007       1.901222988436176E-002
 -0.565488696221485       0.626583978200468       1.032597186362814E-002
  0.576267083382507       0.460388516628710       0.300552454887490     
  0.888427689035035       0.831705546391236      -0.637731010609337     
 -5.054985147830783E-002  0.309500890288345      -7.491649762742607E-002
 -0.499846637846695       -1.60671719981807       7.644519444985169E-004
  0.524098887272687      -0.754505562466610      -0.685633858203844     
  0.155993548720763      -0.506636756810519       0.138859270730046     
 -0.229286783699186      -0.351149314560536      -0.815677713220003     
 -0.191621119076528      -0.180551629261158       0.585752779449306     
  0.263817624158736      -0.215037610518927      -0.431255352227789     
 -0.734172857119899       8.663635911674057E-002  0.869040186768050     
  0.167765789376976       0.329364452296199       0.185083814538280     
 -0.278912389714510      -3.687264708720607E-003 -4.922688122587798E-002
 -0.342375855679688       0.296336869432971      -0.254531933898950     
 -0.167959906945914       0.656918143270764      -0.438532270628085     
  0.242504783233259       0.126594968093823      -6.139004484404915E-002
 -1.386136496381666E-002 -0.363295507947293       0.303110459129091     
 -0.495433885104041      -4.615380072768978E-003  0.418989462306725     
 -0.330723544522375       0.298402770484149       0.153022304223869     
  0.582675952438307       0.126251615049277       0.317330454240562     
  0.438855460866433       0.562595972866941       0.167292322681731     
 -0.501958541587845      -0.311781814481825       0.119192524149067     
 -0.756509279563710       0.266308647538453      -0.587413692751953     
 -0.228633464145664      -0.451566017017783      -0.321683767385153     
 -0.264564399862455      -0.630672010718740       0.221960142486219     
  0.871361695272937        1.17498936058911       0.930873224201083     
 -0.415414599959740      -0.274213749376381      -0.307381862557899     
 -0.113868804349362      -0.206584589756825       0.475198832008556     
  0.205431910269444       0.313260133208461      -4.133298836002099E-002
 -0.578553241926637      -0.433304702871158       0.454848658215426     
  0.539316222690418      -0.319170514157669      -0.403929653144000     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   10.6349767743928       -26.8602876587718       -3.81257668509422     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.73587235195111        7.08382307456719       -4.17935548404509     
**************************************************
     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
--------------------------------------------------
  1.027844682590170E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.82429593545960       7.802278186949548E-002  7.793762480482461E-002
 -3.393158525715681E-012   7.87632498320899      -0.123571232142105     
 -1.061473022326931E-012  3.024818253008831E-012   7.83860831331397     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.54908968833304        2.45190598913122        3.49157021320384     
   1.64009528382582        2.12089520526530        7.52906334365509     
   5.49456189532119        6.36120617338439        3.31197319974547     
   1.70683418501418        6.07133514791301        7.52863993440322     
   1.72071495779517        6.01873560871514        3.74773499874877     
   5.65238656958438        6.39306288803256        7.31682039249895     
   1.62288014476862        2.08852894191316        3.68008638041871     
   5.67997915672157        2.29907316901249        7.35314789783718     
   3.69856417361226       0.318950529740268        1.63992506445297     
   7.62128028530352       0.271975410435115        5.57286049413443     
   7.56379974352245       0.287464900986918        1.65697163919914     
   3.67780875746917       0.264084924576639        5.60789161673237     
   3.64484675545894        4.24359250342717        1.55645767644935     
   7.60268719322854        4.31559983752318        5.54404990592257     
   7.51881567132820        4.28870894531182        1.63893002564486     
   3.71040550781597        4.26248774342551        5.50566143227481     
   3.51390081607806       8.592669124160174E-002   3.66328146010906     
   7.51703591506182       0.628401033206035        7.50841618568529     
   7.68492260287933        7.86578910405211        3.51358714988260     
   3.97625755785088       0.554510334229494        7.49953325127569     
   5.61229227966215       0.504001512160039        1.76507220731423     
   1.76434408557248       0.417996631062679        5.68981620357822     
   1.71623529001607        7.84513848963992        1.43546218031102     
   5.66363426516694        7.86748281573751        5.37174131498137     
   7.29052285695294        4.60117862135060        3.57794727108783     
   3.39523777571999        4.04781017950050        7.43881485999274     
   3.95439027470364        4.48702084171999        3.52976021963287     
  2.459223924031273E-002   3.85748895865147        7.41462844702079     
   1.63993523819985        4.51596060001783        1.73335503912147     
   5.65166106788932        4.32525924633749        5.77783679803296     
   5.57542016810308        3.92626352594473        1.35121874511262     
   1.77102433400232        3.95808034535733        5.33019061208979     
   7.82067331728208        2.32924681902319        1.98112019028525     
   3.92150007631909        2.27825321195245        5.29272727932924     
   7.22555495360509        6.16065289311374        1.18858064046950     
   3.57002003497131        6.23063365059445        5.76883868517883     
   3.90876900885895        6.24966352603367        1.22847715626628     
  8.330061506631155E-004   6.14191428167092        5.75187216594212     
   7.50684557317873        2.33130465215764        5.20048892820051     
   3.28720452631418        2.29326165432795        1.88948809881059     
==================================================
     Total energy (eV)
--------------------------------------------------
  -279.426823823393     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.478810500385856      -0.262861870162400      -2.917099372515434E-002
  0.719879198890827       0.201114507754270       0.345109201846249     
  0.618757452080026       8.431258076111917E-002  0.260049502399112     
  0.169642153493292      -0.146912827598693       0.261235050195101     
  7.542262754912578E-002  0.514602624030580      -0.710190641711983     
 -0.443872207164787      -0.450213768613587      -0.174595386310723     
  0.667800791262771      -0.175744792831479      -0.212179125653101     
  1.373039592013574E-002  0.309844039124714      -0.175540488067724     
  -1.49547950116293       0.144043888997525       5.331683969164600E-002
 -0.480570701350841       0.857173694753028      -0.144066594510266     
  0.601539121772729       0.426741932294517       0.408788867162425     
   1.01988391876656        1.12086100456131      -0.894630336277778     
 -0.568760023758315      -6.230526263847683E-002 -0.150792669656227     
 -0.191673372228588       -1.49484601198234      -3.018124666559156E-002
  0.596608222233528      -0.797462063803236      -0.639769826326385     
 -2.230871444812966E-002 -0.820271403713088       0.295952717253252     
 -4.248468292603151E-002 -0.314494246814090      -0.787576378267828     
 -0.208842780476453      -0.202823268573568       0.513480921897404     
  0.155907768955220      -0.202633730051257      -0.254155842052620     
 -0.699485347879037       8.387995604318675E-002  0.895247835593511     
  0.405945296732861       0.505198115510964       0.301302228657148     
 -0.510158605791932       2.946729127296870E-002  0.106060839562995     
 -7.622854889990333E-002  0.192082450520063      -0.362910174666726     
 -2.795591622671719E-002  0.416854009347038      -0.439309807697323     
  0.140588739160454       9.669862049471274E-002  9.935657201237501E-003
  6.121238094817969E-002 -0.274347241497782       0.398528761020281     
 -0.400356612425174       8.637598895979391E-002 -3.839954491175106E-002
 -0.512717346990785       0.489226198906526       0.284656840876902     
  0.382773278052549       0.201927770998231       0.309552816446196     
  0.127233690057317       0.408142037708582       0.162223735678992     
  0.196059532758092       9.245662363222491E-002  0.277367494655712     
 -0.378972446708543       0.558798772882257      -0.490047518201993     
 -0.431685070976341      -0.435885829127046      -0.502808681002000     
 -0.186563151223570      -0.339434806248364       0.267194968438907     
  0.647015307412774       0.802621804624735       0.784769170632796     
 -0.519234562841891      -0.616069804409133      -0.153176369478466     
  7.777689123618882E-003 -0.648055581860552       0.379385364096966     
  9.702650028471160E-002  0.252619665778460      -0.106051647441641     
 -0.723912458641301      -0.578265987920231       0.489175612944770     
  0.737588092967971      -5.812353395886184E-002 -0.512718137434830     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   12.5052678132662       -27.2918112699712       -7.09843137854405     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.23241368363655        7.17284163207243       -5.80043134550704     
**************************************************
     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
--------------------------------------------------
  1.027844682590170E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.82276555371132       8.990944048562120E-002  9.023367421281313E-002
 -3.384718621325935E-012   7.87198948732724      -0.115461419420256     
 -1.060094770011056E-012  3.016266146726994E-012   7.84415455753128     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.54356041960409        2.47395621350232        3.50505304601595     
   1.62498699115343        2.12052318182669        7.53170329472875     
   5.46587236667159        6.38131895408828        3.33024309950387     
   1.69420372824177        6.06002103220117        7.54167450273722     
   1.73230995126909        6.01199654811676        3.74611826856799     
   5.66252904152783        6.38832977635831        7.33748808627105     
   1.64021647648372        2.07140657413590        3.66611773061522     
   5.69112938203177        2.28456831847251        7.39316517180024     
   3.70796310011077       0.312386852863731        1.65471632085982     
   7.61304330495109       0.266002610079448        5.59058970772599     
   7.56937305234452       0.311135453545844        1.67104257979584     
   3.66887513897891       0.263088811188632        5.62765434641471     
   3.65476284248923        4.25864654299914        1.57954437159020     
   7.57817386388862        4.29151687526633        5.54821293452861     
   7.51001895999481        4.29263664376036        1.64332762900966     
   3.70211483096329        4.26189273141219        5.52759528639094     
   3.46170698526127       4.524229302523653E-002   3.63833894565306     
   7.52753125401361       0.630821417782867        7.54834291019385     
   7.68470667249135        7.84216593698463        3.51422132785884     
   3.92066666403570       0.565292585502601        7.55466878679660     
   5.62061635777189       0.483201190295465        1.74734581804593     
   1.74868219498492       0.392397549680718        5.65334558127319     
   1.68895215909065        7.87541276553519        1.46279831569556     
   5.64630424189628       9.122559773304346E-002   5.50828683982459     
   7.29714621932377        4.64406736406816        3.58335034620702     
   3.36212949182551        4.04636227615553        7.47138131783910     
   3.93540993497051        4.45788072844945        3.59030995708033     
  8.145489428996392E-004   3.83267428260117        7.40504510079232     
   1.66552540381184        4.49071588525217        1.75366458005356     
   5.66018599870360        4.39445180755097        5.81750985804929     
   5.51513428616096        3.83601714105095        1.36006632081754     
   1.72226084302018        3.89767022935517        5.29746558892154     
   7.81513384317722        2.33552455989396        2.01544202435642     
   3.89669274778411        2.24538464287431        5.31292042769444     
   7.28406811487362        6.22695027404004        1.24175471419533     
   3.58172029315063        6.22178437451928        5.75737321634771     
   3.89354236109849        6.26596100510007        1.28744204845664     
  2.263825697851751E-002   6.12703391794483        5.77148877777446     
   7.49889696089178        2.31908262826732        5.20659883958739     
   3.29180494801870        2.26256048909838        1.88911895309486     
==================================================
     Total energy (eV)
--------------------------------------------------
  -279.388859150666     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.445516491748727      -0.452649246155244       7.323979752853370E-002
  0.940054490886486       0.155264160841241       0.273536530347100     
  0.789200258894952      -5.164216471977513E-002  0.479463818179567     
  0.266505239958047      -8.176686250001747E-002  0.349804935710907     
 -0.116664838695305       0.420511248898798      -0.607161541699651     
 -0.356606131831695      -0.253662731185169      -2.822852051563732E-002
  0.596193940362655      -0.220491802110815      -0.130919758273804     
 -0.209534042083153       0.178045899191160      -0.487604034031280     
  -2.07449622794330       0.627933255812945       0.131815818900175     
 -0.345680488501574        1.00577880044275      -0.392066459479655     
  0.589799347363897       0.367438720556252       0.729419488845990     
  0.735468851990929        1.17728593113326       -1.01732145779065     
  -1.31611160623935      -0.651209583450306      -9.494998612754435E-002
  0.295202148291725      -0.933797491023705      -9.285502606194040E-002
  0.722553060476195      -0.593680064433661      -0.371441551005970     
 -0.364477974599907       -1.29563162562828       0.644573309899000     
  0.292290419309586      -0.100590795277888      -7.772399751849740E-002
 -0.236782333102448      -0.188544832890234       0.106513958277635     
 -3.220097541929174E-002 -4.263625453213796E-002  0.192776444865631     
 -0.491179524125248      -4.036061130197140E-002  4.365412225560872E-002
  0.231206266672985       0.627190079120449       0.412242786807348     
 -0.453967314659529       9.786032166498995E-002  0.303955447418658     
  0.491242325642616       1.211568222725633E-003 -0.518752949845571     
  0.155509699094224      -6.404536332522795E-002 -0.301707977533215     
 -5.395982324236693E-002 -0.136316632342877       0.125082731837772     
  0.160207022413204      -0.120575214863094       6.221345747816854E-002
 -0.125456141441562       0.244098114237454      -0.614484723565971     
 -0.561175544765421       0.594644665308835       0.419657156168106     
 -1.660271805859368E-002  0.238939527268977       0.203728385389499     
 -0.399323626570889       3.256790501766739E-002  7.021588454015655E-002
   1.17906268743485       0.780001999046654       0.456078913745624     
  0.295761366848262       0.861500817521376      -0.176117410952632     
 -0.594550065087964      -0.280484493948584      -0.655109289657008     
 -7.637290184434029E-002  0.155651096333874       0.263905113986072     
  0.119257012889580      -0.139076598238245       0.268490599899673     
 -0.518550591077248      -0.554570901170448       8.261852703382833E-002
  0.228838804870398       -1.12717202646926       4.425067935448286E-002
 -0.151798879894643       9.371414098501483E-003 -0.193225874844605     
 -0.812520090373632      -0.521527443741023       0.446604659048307     
  0.767385467681538       0.264638735715562      -0.417747208738947     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   14.1300096620019       -24.9843234426770       -11.2546217339152     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -12.3296419179687        6.89809542790887       -9.10573484760664     
**************************************************
     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
--------------------------------------------------
  1.020193943397836E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.82158341109422       9.361664192804268E-002  9.513373729553191E-002
 -3.379894544639972E-012   7.86984500682677      -0.110111435550514     
 -1.054922711918318E-012  3.022083086065053E-012   7.84685065217946     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.54160891854614        2.48090879456459        3.51066635953393     
   1.62104488500903        2.12116532726020        7.53352709662017     
   5.45289648569561        6.39106830446218        3.34137627323493     
   1.68878539654039        6.05250674202168        7.54923601006904     
   1.73723331744726        6.00950538930036        3.74302740207727     
   5.66687772257961        6.38422764521989        7.34737439521384     
   1.65085237671940        2.06034561156753        3.65789585262265     
   5.69732458602231        2.27549851657227        7.41116213096719     
   3.70591714064644       0.309325134712991        1.66122277162542     
   7.60723393339409       0.265292147021651        5.59712543835682     
   7.57484612790697       0.321765794758123        1.67824924589019     
   3.66796104662536       0.265818622055863        5.63337494949096     
   3.65522388739426        4.26308579810911        1.59043838777280     
   7.56598223168271        4.27306558035353        5.54902635642581     
   7.50795544614455        4.29034993033983        1.64381330984532     
   3.69714609141472        4.25716610332801        5.54117522316235     
   3.43908079265913        7.88837343796311        3.50946903750432     
   7.52723159467864       0.624262478243791        7.57035759971935     
   7.68157448185361        7.82445919039111        3.51418616385175     
   3.87892454024970       0.571792789160870        7.58720899986795     
   5.62843869436188       0.484577182059483        1.74649682140915     
   1.73001909675144       0.379643628706650        5.63731931872766     
   1.68266413705236       2.376776244991247E-002   1.57676536262155     
   5.64064909833457       0.141401150231449        5.50743063656968     
   7.30031307989127        4.65933487231268        3.58705564252576     
   3.34833737106658        4.04153595682037        7.49289945580228     
   3.92112722300080        4.44676740486930        3.61152264542545     
   7.79297912087062        3.92703857651339        7.50608627950932     
   1.68066763895158        4.48125518989460        1.76900804463134     
   5.65552244532164        4.43113374396335        5.83909739949136     
   5.50516241108999        3.80504721656071        1.37697274763720     
   1.70117460202360        3.88344537063445        5.27657159280497     
   7.80058957258825        2.32993661629903        2.01776644688115     
   3.87875999622378        2.22842167038525        5.32825419027564     
   7.31957080101659        6.26068409787811        1.27725123587481     
   3.57891519676905        6.20389169376201        5.75260203493530     
   3.89076894735382        6.24976129889425        1.32077141690315     
  2.981495075238180E-002   6.11714354702681        5.77862749876184     
   7.47965273260553        2.29910900088528        5.21691877881390     
   3.31028949597836        2.25206243846232        1.87946620593748     
==================================================
     Total energy (eV)
--------------------------------------------------
  -279.384293276635     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.411123184377656      -0.509653121621758       0.118473238429886     
  0.940253030469583       0.155773249310924       0.222702344469195     
  0.886319126363221      -0.152079151189956       0.557837305056213     
  0.292855333515493      -3.389007341895259E-002  0.341374044091823     
 -0.226576559031281       0.359328281223649      -0.509147828028812     
 -0.281375203414702      -0.155389258597621       9.418438869871122E-002
  0.491405230756901      -0.189373947625990      -0.117709185120448     
 -0.336912959311097       0.152539923246023      -0.527802234499341     
  -2.01041918914941       0.604159332088630       0.155189062227988     
 -0.316444099871113       0.911547937040689      -0.452622724000671     
  0.474882944065519       0.311549241450251       0.858417814173896     
  0.376384936649260       0.880785391348822      -0.924427684714631     
  -1.34327762834440      -0.912175374271063      -5.021370638069311E-002
  0.408317803221793      -0.530939430633747      -7.788789318453371E-002
  0.728191434506964      -0.383859539614543      -0.120058538948791     
 -0.477667670017301       -1.40852123740109       0.682004932650349     
  0.423661059119197       9.119298053726484E-002  0.364995521126171     
 -0.230012363372021      -0.151198585137204      -0.160012670810553     
 -7.221605964792047E-002  8.403199398560975E-002  0.409257820111232     
 -0.311257636065185      -0.114910562106562      -0.574604667307721     
 -1.797432340583788E-002  0.585748906055867       0.412576986101314     
 -0.159040616577936       0.142276295794367       0.357146088735817     
  0.701273677209979      -5.129446386042551E-002 -0.541560650517416     
  0.148038180587280      -0.287164796921260      -0.201573446606016     
 -0.127455500144567      -0.305664220859212       0.118814305807142     
  0.187344722133561      -7.327120673632660E-002 -0.124726952988761     
  3.861024353013634E-003  0.251504414597774      -0.765275913141436     
 -0.397075195350543       0.489737469528867       0.371640341889760     
 -0.236002147182092       0.187678682864697       0.120930934887702     
 -0.505727044096268      -0.200826784978907      -3.312757085088622E-002
   1.30277621107679       0.986266439095334       0.440730457937366     
  0.488037736072899       0.859537395535607       7.066098606918581E-003
 -0.493839021533758      -0.194484597121332      -0.579386560573996     
 -2.590014933541455E-002  0.393137454448153       0.193553681760462     
 -0.138658750339242      -0.575772929849223      -3.623957929922751E-002
 -0.479754898914016      -0.205293655596239       0.170928071249964     
  0.303373980763967      -0.937068395713348      -0.128572119979376     
 -0.265102853041449      -9.466473402564084E-002 -0.220976801229585     
 -0.723600361871207      -0.314042907298328       0.380586546855837     
  0.608452661744148       0.348191768304972      -0.239157952900146     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   13.8788425752558       -22.5788768390822       -13.3462676442289     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -13.3535056084953        6.16132113722617       -10.2552223667997     
**************************************************
     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
--------------------------------------------------
  1.020193943397836E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.82119735222675       9.654149623812162E-002  9.890615167511060E-002
 -3.379469148665563E-012   7.86734906482431      -0.105055217236069     
 -1.057398444587722E-012  3.023047161138931E-012   7.84942249175151     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.54225034601318        2.48632777051585        3.51509170621228     
   1.61962665847348        2.12129044136722        7.53555441716703     
   5.44273529023078        6.39978782054158        3.35305133728999     
   1.68371517731942        6.04399308130870        7.55719066349013     
   1.74153778171651        6.00765270371870        3.73759227569418     
   5.67085841039885        6.37868070761895        7.35667863424542     
   1.66270756875305        2.04787866860014        3.64845503065308     
   5.70421501173258        2.26679277198323        7.42551772664329     
   3.69959294428754       0.306139808053948        1.66613634780267     
   7.60178103841986       0.266784919020972        5.60210750208853     
   7.58285447044416       0.332335233561426        1.68578032400278     
   3.66981094844120       0.270584898517523        5.63689001237579     
   3.65355832747879        4.26520986974083        1.59937796887907     
   7.55544994132505        4.25226187489452        5.54869394201438     
   7.50785329636136        4.28649163022759        1.64276117991787     
   3.69185501420034        4.24914278053272        5.55433528864833     
   3.42393131158614        7.85810790499571        3.50054890255072     
   7.52477081367479       0.614743857177746        7.58770411053736     
   7.67761863216151        7.80736086374274        3.51948686064296     
   3.83275058088705       0.575005361176524        7.61140530398379     
   5.63700920631617       0.493625498956968        1.75320581006479     
   1.71056914546202       0.368344424565083        5.62646911096679     
   1.68587860709625       4.192286794522844E-002   1.56686928586274     
   5.63571710415066       0.186130439696687        5.50260328961256     
   7.30198746889456        4.66778428319599        3.58983494419906     
   3.33568944673949        4.03528122434862        7.51215026444226     
   3.90668731725916        4.43865859314067        3.62045669537938     
   7.75742884922525        3.93782115869287        7.52291679062175     
   1.69151433516437        4.47627827179305        1.78572655613436     
   5.64261002133663        4.46552563900924        5.86110070021829     
   5.51148340419683        3.79049432487720        1.39945847005101     
   1.68573598791766        3.88123443783413        5.25669608736303     
   7.78074147358447        2.31963148127261        2.00947169737210     
   3.85815575869375        2.21628919001724        5.34662416130642     
   7.35582742394556        6.28469698042190        1.31232064253565     
   3.57035535697243        6.18156226827634        5.75020069163454     
   3.89296558115255        6.21929859539964        1.35397482851613     
  3.544547910877573E-002   6.10272864065697        5.78172666414806     
   7.45120540185201        2.27379078960633        5.23104509212818     
   3.33815070577917        2.24479165181354        1.86872963183439     
==================================================
     Total energy (eV)
--------------------------------------------------
  -279.388582684805     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.347037604748677      -0.554544806932862       0.154874097590625     
  0.884858761585932       0.151724556558313       0.167464953544845     
  0.986606032050381      -0.249359164017205       0.617017867975101     
  0.300413229554359       3.041466321892444E-002  0.284228767227924     
 -0.336492945875228       0.303083848944128      -0.380699536427700     
 -0.204799580875347      -4.934012061298098E-002  0.213138404282013     
  0.363763918073458      -0.130347658977016      -9.029823285068533E-002
 -0.468135973559749       0.154135132936319      -0.474348134852895     
  -1.72283006835649       0.421765646454016       0.149958038125428     
 -0.317450958402445       0.671886166909172      -0.472976765101810     
  0.280222438557469       0.191288677438774       0.929570214980776     
 -2.626095424635099E-002  0.433782785184487      -0.795403010598203     
  -1.14526718048972       -1.21104658674234      -1.919020499903966E-002
  0.387937360391954      -0.108752831476968      -3.035293338126152E-002
  0.679432740860937      -0.169201482260081       0.178301558704301     
 -0.562013084518707       -1.40979246232456       0.598600558647413     
  0.490466459276485       0.321308601534545       0.673931076222728     
 -0.215658028989023      -0.104538237134764      -0.362658497596945     
 -5.899845209676669E-002  0.213208795977118       0.520266836334675     
 -8.885145299366350E-002 -0.164331300507926       -1.01982217603283     
 -0.233707524104492       0.478983113709266       0.368284308956799     
  0.145149521451800       0.197675287487092       0.371110776434510     
  0.721980965391682      -7.575261240520191E-002 -0.505473481066821     
  0.148254561689326      -0.471417700211345      -0.104112480750026     
 -0.174068747334594      -0.478556210159308       0.149197582414854     
  0.210147879640927      -4.333795437958647E-002 -0.232744398965339     
  0.102318073767220       0.217894658258197      -0.740164510327982     
 -0.161818145832899       0.318188546273392       0.172787970394245     
 -0.420673763904764       8.193645837369061E-002  1.664885726880039E-002
 -0.405382172744481      -0.467023149173988      -0.183893746412255     
   1.18862970156140        1.10807208042558       0.334088968587494     
  0.535856054720015       0.737609448420006       0.150956638672936     
 -0.295311126108344       9.644442495186636E-003 -0.417552329579466     
  2.681073517962981E-002  0.586116012086686       8.439263520290821E-002
 -0.344746637652150      -0.963447828838654      -0.287656948690698     
 -0.436046975747151       0.218464322216466       0.226511159118766     
  0.343623619117882      -0.464796195680886      -0.289543700100523     
 -0.364843209779890      -0.103159882081439      -0.223826669622299     
 -0.543963036579724      -1.433789783176694E-002  0.304277838678599     
  0.386066919653847       0.408512240978539      -4.212353172185630E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   12.3365608839744       -19.6688446484769       -14.5382383227965     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -13.2418926661907        5.95864671877575       -10.4239197496458     
**************************************************
     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
--------------------------------------------------
  1.020193943397836E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.82128459474774       9.805886703664561E-002  0.101413821319280     
 -3.321088914112656E-012   7.86521434672084      -0.100859369826443     
 -9.890407413012413E-013  2.977464501146422E-012   7.85123140325463     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.54527348753665        2.48870308397781        3.51901127521503     
   1.62033068687037        2.12059169877627        7.53675551372749     
   5.43418007181784        6.40770879294139        3.36580370870354     
   1.67917359212684        6.03550748338321        7.56381448731407     
   1.74456736367705        6.00730128862049        3.72896400329440     
   5.67586319767574        6.37141515086040        7.36376646464793     
   1.67561914718095        2.03523317703172        3.63871169547404     
   5.71014804791651        2.25667416290951        7.43708523535786     
   3.69029710614504       0.303041263772880        1.66917502765955     
   7.59652940904176       0.268846354439557        5.60438746739050     
   7.59180500338966       0.342126307790547        1.69424188265693     
   3.67222308227310       0.275931881429546        5.63826505625026     
   3.64943838915124        4.26329731322740        1.60648442798748     
   7.54640364626093        4.23001145589607        5.54556964625725     
   7.50999063298437        4.28097898586864        1.64045644127179     
   3.68563020115431        4.23738340235391        5.56749651780927     
   3.41960976730626        7.83367252811814        3.49829470384221     
   7.52071669163887       0.602472511975169        7.59637417208769     
   7.67336251597466        7.79217337668122        3.52951396702693     
   3.78477382175178       0.577649551867356        7.62050738253610     
   5.64555058006272       0.507648195989472        1.76485053714866     
   1.69492917750131       0.360532456709565        5.62107693343245     
   1.69975385878221       6.322623455812705E-002   1.54891270488110     
   5.63168763222245       0.222993168205584        5.49438093665642     
   7.30252782597123        4.66671958266353        3.59401883009198     
   3.32559053470575        4.02981072722675        7.52636904909372     
   3.89496783256998        4.43341391069444        3.61593718082257     
   7.71978382994268        3.95115442704374        7.53928640858080     
   1.69635756183838        4.47095886093692        1.80037740194050     
   5.62315074308274        4.49264502256267        5.88070599650149     
   5.53631967168202        3.79076842456803        1.42609826405886     
   1.67787373684450        3.88811273572885        5.23676031631016     
   7.75821930575730        2.30984940640566        1.99263848422738     
   3.83781037237926        2.21280777233682        5.36425293606642     
   7.38992882373029        6.29188878628204        1.34504882100068     
   3.55629780307242        6.16263601235186        5.74986619858566     
   3.90165185243022        6.18129323103854        1.38289868441351     
  3.794885484042141E-002   6.08798940475791        5.77773203210828     
   7.41548793635786        2.24654674375588        5.24715095558246     
   3.37207195691554        2.24326213321761        1.85968158342256     
==================================================
     Total energy (eV)
--------------------------------------------------
  -279.400644468638     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.270376651747408      -0.572401025683126       0.171610721536161     
  0.784752649990822       0.143068574571458       0.117183069392540     
   1.10130094599857      -0.358133536422024       0.647218298403713     
  0.275530330723474       0.105419855184462       0.188388524038986     
 -0.430431263205543       0.244122879987938      -0.234423717576743     
 -0.132598374006087       4.993352030631473E-002  0.318956415736971     
  0.232244900108592      -5.124743149693860E-002 -5.538820350256803E-002
 -0.575863287004303       0.194038940996825      -0.357081341292618     
  -1.26518513337749       0.213427303704523       7.702364587791569E-002
 -0.303899392516595       0.349840029904822      -0.443838262936037     
  7.780780546124721E-002 -7.050786356451896E-002  0.877050106445452     
 -0.368425672716601       3.194504229094827E-002 -0.680149522833203     
 -0.751043928426924       -1.51437527348919      -1.206672799143868E-003
  0.310769118274546       0.301531968440805       7.222478487474905E-002
  0.601959662671373       3.529577913092084E-002  0.501004624939267     
 -0.620137878783677       -1.24482899195438       0.345003116527948     
  0.479500602078058       0.530979842150651       0.798386735269501     
 -0.198350906820154      -7.878822555114234E-002 -0.431226109259764     
 -1.923903203223460E-003  0.343472576359367       0.509432510235429     
  0.145444535336983      -0.210214839288217       -1.16247133160704     
 -0.415175488129493       0.326986056911347       0.286966449897251     
  0.403831822128440       0.258653453875098       0.346948864932784     
  0.523984670535159      -0.109541642852663      -0.415091598601573     
  8.675810651355691E-002 -0.623751111168793      -1.673244313154308E-002
 -0.196006766344368      -0.602527857180708       0.126286881250313     
  0.214194017997637      -4.000580710440105E-002 -0.281610217901576     
  0.155062070074510       0.166420731181061      -0.492715668570058     
  9.622892918982263E-002  0.132558898258760      -7.522713311766009E-002
 -0.481817767315204      -3.271769321697543E-002 -9.383733492481512E-002
 -0.164430879476119      -0.725084365290556      -0.352135270815155     
  0.759993272337516        1.14090018020331       0.160682789434556     
  0.442801656123691       0.547451538185689       0.260314510331271     
 -3.331908352297450E-002  0.196293646949082      -0.203840915572959     
  7.103863619026413E-002  0.670073792676088      -2.507645640439814E-002
 -0.481593954166020       -1.07830564716597      -0.459535801692550     
 -0.382097169265091       0.515467887503083       0.247730887503715     
  0.329133300664730       0.179039363072784      -0.428137983709123     
 -0.432387637118823      -4.434624473492876E-002 -0.191409144108490     
 -0.305017597771436       0.300380081309914       0.226046399832160     
  0.171212446662692       0.389134093183466       0.120648917075828     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   10.4141062043445       -16.9004664816990       -15.6133933117469     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -12.2620587470147        5.96230179210226       -9.74021537898491     
**************************************************
     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
--------------------------------------------------
  1.020193943397836E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.82178046033446       9.927271390310144E-002  0.102658228314053     
 -3.289745492679448E-012   7.86337611088625      -9.684338273063885E-002
 -9.477909595148165E-013  2.949532186585179E-012   7.85190781332801     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.54964620820898        2.48924592712040        3.52235697565068     
   1.62308156000342        2.12057510781647        7.53580097692014     
   5.42934645537448        6.41502209374248        3.37923734956612     
   1.67416655845820        6.02808259603303        7.56957235815767     
   1.74700323203933        6.00793362495429        3.71908301023179     
   5.68093856482891        6.36439501733868        7.36978247304895     
   1.69041241711352        2.02350950866816        3.62746580877331     
   5.71549691298371        2.24656865876895        7.44564901415029     
   3.67803033748804       0.300247517994778        1.67121331431036     
   7.58964809751252       0.271133664452670        5.60474468507556     
   7.60145932852358       0.350684863948954        1.70335475395768     
   3.67362241850452       0.280472059649047        5.63687330780424     
   3.64464878180234        4.25598877031321        1.61271410665753     
   7.53872596482567        4.20766199687117        5.54062453072704     
   7.51334446831428        4.27519760596730        1.63818200560923     
   3.67842231877918        4.22195731880989        5.58033085141341     
   3.42496806872558        7.81764190412989        3.50669705848117     
   7.51408647395000       0.587439163657077        7.59600067696880     
   7.66791616315222        7.78140774546981        3.54674749402678     
   3.74109146645051       0.576131426456903        7.61019885612250     
   5.65083414909754       0.524942525728944        1.78019119983957     
   1.68878165377094       0.357444630630435        5.62092257844296     
   1.72263935713806       8.468642365088656E-002   1.52425493922415     
   5.62772027056511       0.249667445158429        5.48513684049024     
   7.30114699382401        4.65609240130853        3.59979675792620     
   3.31890703628141        4.02449415237589        7.53496568575996     
   3.88729982212209        4.43231509017950        3.60212961215583     
   7.68380823902107        3.96674728532031        7.55015940016717     
   1.69411575083964        4.46514714472545        1.81028180013687     
   5.60182734407197        4.51076475891022        5.89363850539696     
   5.57275404276962        3.80765208474607        1.45299147779257     
   1.67646186885826        3.89998095993155        5.22122503756495     
   7.73701214005478        2.30534841549491        1.97125780623437     
   3.81867859856553        2.21791394477281        5.37745788891858     
   7.41270583400262        6.28445787681868        1.37149090961613     
   3.53804307772417        6.14876335620848        5.74983261829167     
   3.91587588768859        6.14680959096557        1.40407921580134     
  3.402611995298514E-002   6.07232018482278        5.77025590070967     
   7.37437984725646        2.22329967852651        5.26598978974370     
   3.40845532941355        2.24708056636899        1.85022900615096     
==================================================
     Total energy (eV)
--------------------------------------------------
  -279.413114363044     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.190214384728019      -0.559552785259996       0.152438498418792     
  0.658823708038305       0.127289299469202       7.549161425330002E-002
   1.19452409584228      -0.481455428999336       0.627845721186886     
  0.244248592896174       0.167556250331290       7.470706215178134E-002
 -0.493387143076734       0.179171318052998      -9.002532381223398E-002
 -8.866828216445893E-002  0.108282844023919       0.403017630459003     
  0.106166991950601       4.998040091841217E-002  9.443137620509097E-005
 -0.666635820758996       0.258364656206846      -0.196974285598131     
 -0.627330114961824       5.485920154468714E-002 -9.887105782518679E-002
 -0.164069658089186      -1.283466384208670E-002 -0.358350695305571     
 -0.155092657206331      -0.429248153160960       0.725649410909879     
 -0.595731875453050      -0.261926668332652      -0.592701860689628     
 -0.328232418083947       -1.62147469996531      -2.039640327349605E-002
  0.234860561283286       0.734026103867737       0.218749560591106     
  0.551407695067215       0.255110221386151       0.775010706168937     
 -0.639179796934285      -0.870713288447462       9.664245245690102E-003
  0.402503736922167       0.691210833389261       0.700876466259749     
 -0.165801546913664      -5.540584103316754E-002 -0.340446035195955     
  9.397928460494656E-002  0.464206774711563       0.330106253044655     
  0.367179321414337      -0.229830485607570      -0.936939053256587     
 -0.493477191275278       0.160338117980047       0.187748623536741     
  0.458792159112464       0.317034459268908       0.295214658545365     
  7.141179904463658E-002 -0.154220372869349      -0.274219394552238     
 -4.037868775426710E-002 -0.729948488278483       5.485390646031450E-002
 -0.183997650765844      -0.668611521823440       7.918655158489739E-002
  0.195297117437655      -6.140635242272969E-002 -0.323893848853685     
  0.164379288857809       9.292904296394286E-002 -7.974894945971378E-002
  0.341214317951178      -4.627595263999121E-002 -0.304555652962996     
 -0.384830800467768      -0.133967807228359      -0.184846867971086     
  0.103617358023721      -0.939503537183590      -0.492066372511296     
  0.121589396109920        1.03477660317838      -4.087799192905251E-002
  0.255050644520982       0.309590853722607       0.310040421836862     
  0.237990387671821       0.267654036864429       6.836790098589457E-003
  0.121856395088323       0.574359140579489      -0.124009184481224     
 -0.515509498803963      -0.908102489801263      -0.523143937738974     
 -0.316393116610233       0.666760851166757       0.244456457937552     
  0.242636404030188       0.784846659101049      -0.516203718770087     
 -0.452394683710320       5.734718407144985E-002 -0.158909425792772     
 -3.915365214854838E-002  0.572214523262999       0.137790792351663     
 -1.781206550293498E-002  0.264369523768341       0.243878653035493     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   8.89132405254061       -14.6787497418115       -16.7417218028524     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -11.0170613806232        6.12821537452334       -8.39106974035805     
**************************************************
     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
--------------------------------------------------
  1.020193943397836E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.82294182088653       9.933777298650123E-002  0.103221189743212     
 -3.283482541399835E-012   7.86228169964133      -9.260077861184238E-002
 -9.405902217466361E-013  2.944622306022313E-012   7.85227786806496     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.55319440344106        2.48780867359941        3.52592128801121     
   1.62812263253426        2.11986561705716        7.53433604627360     
   5.42845717566977        6.42093598905395        3.39354633529052     
   1.66864068839836        6.02109992994443        7.57483817693982     
   1.74783041744936        6.00863773114392        3.70949191095846     
   5.68589070758137        6.35831670456101        7.37656175745382     
   1.70567630432347        2.01246738316722        3.61647955806014     
   5.71959429113698        2.23748870631951        7.45307118837798     
   3.66464213535018       0.297523675521483        1.67324745946692     
   7.58179664165525       0.272729539543121        5.60329565139410     
   7.61218199033707       0.357354763839006        1.71353019684887     
   3.67338563938146       0.284445036682964        5.63286796292791     
   3.63994800533100        4.24401390038850        1.61871926347959     
   7.53135790743298        4.18715118550195        5.53618081704057     
   7.51866465691941        4.26942370895512        1.63654036306305     
   3.66983570226758        4.20459220474071        5.59343511332181     
   3.43602912499139        7.81128677937757        3.52512421300869     
   7.50452768091710       0.571530018322213        7.58942663798107     
   7.66601788119005        7.77612374627723        3.57090028999310     
   3.70187191850673       0.571126913125913        7.58694396362085     
   5.64908047906004       0.543074205573591        1.80005901085619     
   1.69127320233977       0.359229188086894        5.62409253401179     
   1.74703100710694       0.104153803179381        1.49364614637915     
   5.62193628219859       0.262547144608425        5.47866464617489     
   7.29713774097256        4.63413433510861        3.60513310528368     
   3.31572109172551        4.01976675095680        7.53956115706486     
   3.88380293727058        4.43305884437594        3.58935091897322     
   7.65264039738199        3.98126417765593        7.55332324073559     
   1.68876954706447        4.45520072117628        1.81745924740216     
   5.58298121416836        4.51572210827639        5.89566004735473     
   5.61328007310793        3.83878232992388        1.47842526761217     
   1.67910337664224        3.91631096727164        5.21408120315201     
   7.71999954047025        2.30352972697117        1.94974537891912     
   3.80191485939159        2.23217842407830        5.38725791811074     
   7.42762801859595        6.26060319251651        1.38896787208589     
   3.51437156874645        6.14339996296533        5.75378191405331     
   3.93212391271287        6.12403705372843        1.41916331759734     
  2.292114544958021E-002   6.05810625776013        5.76011630489593     
   7.33466634814377        2.20876239198876        5.28804786958451     
   3.44350321406766        2.25546379307606        1.84556964152363     
==================================================
     Total energy (eV)
--------------------------------------------------
  -279.400321252968     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.124982280287438      -0.516708775599775       0.108774513050576     
  0.512152430058659       0.110454434361564       3.895864287065248E-002
   1.24287886839053      -0.604580806461850       0.561765315176968     
  0.212699134436866       0.217146613296660      -5.390033540474062E-002
 -0.505639305889229       0.119800990717000       4.273416830499228E-002
 -7.767405260112027E-002  0.102682879950967       0.444271560620932     
 -5.008500477445901E-004  0.166306863884582       6.709336493493724E-002
 -0.730984407925341       0.316328399746982      -2.587641346994295E-002
  0.104467840644304      -4.166032267004098E-002 -0.301372005251860     
  7.800377896971962E-002 -0.310092012927004      -0.185449638614556     
 -0.433022581454155      -0.830136387612913       0.504134959735318     
 -0.740944014320492      -0.424947956420536      -0.503528994741203     
  6.401863231457267E-002  -1.43807348258239      -5.535957148583200E-002
  0.222232700787561        1.09928437501315       0.341615858137806     
  0.575877853810896       0.390040116713921       0.959616073652871     
 -0.619911104606244      -0.304457508284256      -0.313920508504281     
  0.272331991117466       0.771062458154444       0.422463682614337     
 -0.128534567521104      -4.458678959732527E-002 -0.107953711177810     
  0.184323767509411       0.545287966424613      -3.169737656220214E-002
  0.577348101118968      -0.203106519482456      -0.468415365089794     
 -0.406571847896520      -1.237121732232968E-002  8.222703380054815E-002
  0.264821523526714       0.365500165395316       0.224010363106543     
 -0.520172178233381      -0.203010655142415      -0.104979405085870     
 -0.109789308039017      -0.778050226151597       0.102886008912652     
 -0.139032611661013      -0.655369154125061       5.164119121480015E-002
  0.162442151005995      -9.758942913020908E-002 -0.314690910818865     
  0.139077975203038       2.748862288784781E-002  0.293414947905027     
  0.537739779310403      -0.196687984134022      -0.445467680837361     
 -0.234396578041747      -0.198353407316084      -0.247601599586065     
  0.283525188935458       -1.02400319028992      -0.533518126888464     
 -0.582990650188987       0.818593873798036      -0.235451473395426     
  3.425237718061643E-002  7.054955781129357E-002  0.299356266035027     
  0.475102199109701       0.260902683973721       0.174575014143348     
  0.187845723209970       0.266876859833090      -0.205823677441803     
 -0.494750478047627      -0.479437917048477      -0.488776744034582     
 -0.212515646712875       0.627222589443381       0.212337548865329     
  9.147737761275702E-002   1.12616421345893      -0.546344315404050     
 -0.427142144734692       0.174552627906685      -0.118282089534938     
  0.190659318475288       0.721322521750013       4.596544567923908E-002
 -0.169333689990890       7.271337115012433E-002  0.305765486688266     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   8.68853642982185       -13.5050904352262       -16.4900813498763     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -10.1579499275166        6.50676185957884       -7.21638526807169     
**************************************************
     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
--------------------------------------------------
  1.005468871507527E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.92325155833384      -5.799316157109442E-002 -2.479851685900661E-002
 -3.810836211400840E-012   7.77948144254280       1.083199483073415E-003
 -1.339673511583720E-013  2.649716021282178E-012   7.82775137503049     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.54465475792413        1.77999948609442        3.28949958176102     
   1.50752693694235        1.83026875866410        7.46209070761856     
   5.60901387595686        5.84053719395334        3.24154671824243     
   1.66823200774301        5.65307684573952        7.36203704512363     
   1.65470771865838        5.59591553468212        3.45330202584952     
   5.37593971671339        6.02775307262962        7.16718753501499     
   1.53281325107257        1.75343115801206        3.50427491633614     
   5.62919467348173        1.92205179815817        7.17501249147342     
   3.54329946302275        7.64112295316030        1.37457620047188     
   7.55354289583048        7.64306283481186        5.29118535364261     
   7.52473075876121        7.64220588882618        1.31444698189184     
   3.51982035206578        7.74636245326010        5.30656768248971     
   3.53213044392083        3.76258937637778        1.45954208194092     
   7.51808329843932        3.82343127358096        5.35273921910560     
   7.50559655920552        3.75763866292549        1.36427061739075     
   3.56669876599624        3.84798130747876        5.33179495240809     
   3.41115982035586        7.47358652580294        3.33915092113888     
   7.28110899100611       8.382774751039124E-002   7.23899973106724     
   7.69525002750258        7.38938480006823        3.35240327388291     
   3.71751523114371       0.167557045809525        7.21937696886954     
   5.53412157872086       2.102313581903766E-002   1.48883774598335     
   1.59227460166856       0.186385564020183        5.51881553877402     
   1.57775430128595        7.57672473754948        1.11376595498794     
   5.60744266241361        7.41457212845142        5.11898458054979     
   7.29716281357124        4.02685916999854        3.39018148920121     
   3.42749059238900        3.61190810087858        7.31531519194788     
   3.69715814424316        4.11614878408808        3.39803091116422     
   7.66077520991611        3.44043247367725        7.28283147054492     
   1.58741489180652        4.11162574713322        1.54709883099838     
   5.54461793206740        4.08078822596855        5.50648268125138     
   5.52767633524181        3.43052794974785        1.26259423170238     
   1.56777168096998        3.58243042927322        5.14260702300317     
   7.74642155057741        1.81934647209531        1.55484715727339     
   3.83808767380205        1.89338320053554        5.02427035404287     
   7.20428952561265        5.67296323563857        1.16750353087533     
   3.43225466233692        5.79806847516016        5.65921713024068     
   3.74238515492366        5.65399802537405        1.12513233967781     
   7.72640002824990        5.69794198130515        5.54999738867173     
   7.33154367025738        1.80459899738685        5.03038592303015     
   3.25307273030382        1.79627443158364        1.67911547733676     
==================================================
     Total energy (eV)
--------------------------------------------------
  -279.594345868441     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.164707803628093       0.379001176677311      -0.222070831990890     
  0.736176945412465      -1.228335194200531E-002 -0.386641895265188     
 -0.251514504483979      -0.481090036913281      -1.891207558269282E-002
 -0.452027636761800       1.520241502778157E-002 -7.925598858689066E-002
 -0.489715913698236       0.601681789986364       0.190000091094761     
   1.01247902505837      -0.890138895384292       0.212290813704297     
 -1.552617757225356E-002  3.284895536022086E-003 -0.377713213480038     
 -0.702349978683190       9.095812841430755E-002 -0.241713574828999     
 -0.182538056246885       0.557516614660501       0.108240085523763     
 -0.278604198406719       3.997387902641578E-002  0.146819580428358     
 -3.184654667150298E-002 -0.505078927969642        1.23737291508206     
   1.02258730861123      -0.258720615116611      -0.452139578498021     
  0.979926397261174      -0.551728373713428      -0.666049889555990     
 -0.571323943261989       -1.27854995423881      -0.968387114139269     
 -0.499260035547481       0.267262501090686        1.16290357292179     
  0.481753291367308      -0.678922590223286       0.401996676408106     
 -0.224835975344779      -0.391853892466445       9.789522398396810E-002
  0.218134865311423       0.159870601194655      -0.419573066546784     
  0.388640562332377       5.529758700413592E-002 -0.696596892349388     
  0.178783567615037       0.333196366784807       0.718340980951913     
 -9.555763181289216E-002  0.206486043566437       0.191447823667757     
 -0.166473186389008      -8.910309716085946E-002 -4.191001487831302E-002
 -0.250725349383699      -0.612182088877621       0.192907820623475     
 -0.876955810169756       0.508022430457903      -7.987303545877747E-002
  0.356680038150031      -0.179048258900969      -0.492670136097398     
 -0.428940482652779      -0.560215642687179      -0.299095853479985     
  0.123936374160055      -5.089366142879755E-002 -0.222204186849900     
  0.201385612332826       0.399577158230752      -0.404764314343689     
 -0.593420167011301      -0.394862966629918      -7.607872025878655E-002
  1.618358846230683E-002 -0.233615079830537       0.161779718991136     
 -0.145717646409603       0.192593159221299       0.398859443413681     
  0.250052138527529       0.439158530595283       0.263051377340659     
  0.127601062102282      -0.221374550753522       0.433752702424654     
 -0.275650670884055       0.208008258945788       0.236608528441350     
  0.270566220996661       0.337613622366086      -0.326687229662528     
 -0.738219898884034      -0.157369865391774      -0.525182348664880     
  3.536274132840820E-002   1.08877353728024       0.296200648016433     
  0.625834862631893       0.575514388619453       0.386069229428030     
 -0.121002359485110       0.493542414054302       0.179567973215006     
  0.197089342209390       0.572060075467841      -3.298217657321907E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -27.4715166189383        13.1437141707819        7.25307314317645     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.60428169730155       0.843323026917192      -0.864657033768701     
**************************************************
     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
--------------------------------------------------
  1.005468871507527E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.92074156019476      -6.366799670156126E-002 -2.446148018882388E-002
 -3.814205777939187E-012   7.78349436814399      -4.378764479209286E-003
 -1.342769974441714E-013  2.652895653710231E-012   7.82699254196823     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.53663840563762        1.76982774035039        3.29173583363390     
   1.50552992303518        1.83178381462741        7.45034084618325     
   5.60316224259690        5.84727339224984        3.24649274669956     
   1.64294305799612        5.64229722038465        7.35113677312909     
   1.64360596106200        5.58898934164110        3.44730918308994     
   5.37470335624158        6.02569567166210        7.16772453758283     
   1.51758308185065        1.75579487466511        3.50146047531745     
   5.63260426358747        1.91293281758362        7.17680401202208     
   3.55025910722081        7.63635252933180        1.34875975545336     
   7.56112885697843        7.62977608531329        5.28386956004962     
   7.51875412207520        7.63944522687212        1.30155633846356     
   3.52195693876894        7.74974320510272        5.29438147378859     
   3.52421798229815        3.75140019420609        1.44935991397132     
   7.51233539750890        3.83047438875679        5.34477814996849     
   7.50554393348623        3.75599500553866        1.36475961992343     
   3.56087020193237        3.85731536076868        5.32465888620440     
   3.39493554021527        7.45549595601330        3.32528789829265     
   7.28667319460757       4.490277532130840E-002   7.26541566852084     
   7.72836152424314        7.38116055416793        3.37242136791254     
   3.74474886390295       0.151437953159247        7.21241874324232     
   5.53625051386866       1.042239823960517E-002   1.48591661148081     
   1.60430016422311       0.185938211109194        5.49060150071416     
   1.58207346030647        7.59202680870327        1.10978627734695     
   5.59028298083496        7.41789110057747        5.10501029851869     
   7.31203216451285        4.02532977593948        3.37985353510113     
   3.42667801583294        3.58984806214912        7.32766194506534     
   3.68698210452913        4.09877115922913        3.38847355128571     
   7.66424831264261        3.43871913667344        7.28873186538103     
   1.61595669511004        4.12183622323800        1.52540368548100     
   5.55987364458454        4.04118022462845        5.50906176483028     
   5.53568038440170        3.43443324091148        1.26417490490718     
   1.55076137261721        3.54182952695661        5.12891159770370     
   7.70609760521997        1.81331474717554        1.52692843405013     
   3.85356430829443        1.89542042361944        5.03985281750130     
   7.21273185562644        5.67818948576204        1.16012630976918     
   3.41809419841652        5.82942300298836        5.64406437095827     
   3.75224687821063        5.66956746878431        1.12064710149411     
   7.73032020734456        5.70881658626586        5.56528209720334     
   7.29978858902404        1.80603586791296        5.01382097650214     
   3.26180733246922        1.78611081734319        1.64750260728951     
==================================================
     Total energy (eV)
--------------------------------------------------
  -279.470620412059     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.127030198820452       0.438759452887619      -0.260326188707480     
  0.731070103279579      -4.114609450631646E-002 -0.412758161986300     
 -0.257407119592093      -0.585404317375024      -0.138283027570756     
 -0.297337314273848       9.288282889451892E-002  1.443925995428015E-002
 -0.389162127958927       0.610596481698828       0.169550157457059     
   1.01672377496737      -0.995009952030339       9.469430846767091E-002
  4.141804899667206E-002 -0.102126748545631      -0.543527584886029     
 -0.646110953132401       0.130158185191816      -0.271657028347347     
 -0.354811252047379       0.637127777004254       0.451514897775837     
 -0.528984829283750       0.529883215047328       0.392823686061236     
  0.196000560682790      -0.559089793550710        1.77949336431062     
   1.03294112136439      -7.824072168540880E-002 -0.538648646782983     
   1.43016038716511      -0.211036172405401      -0.575713404565865     
 -0.496358034191046       -1.56633605524844      -0.839975017865122     
 -0.515807631710358       0.302900512896791        1.08221011023307     
  0.522401260243178      -0.856159629203447       0.491999705448867     
 -0.114276419787425      -0.238526256610617       1.572060548798339E-002
  0.135985116374299       0.342974271598912       -1.16867853196163     
  0.200747735904509       5.504839831741203E-002  -1.10343423207074     
  7.760907277810994E-002  0.412912253571558       0.667581546919699     
 -0.118582591692524       0.191170652004264       0.273887363105821     
 -0.317760036767786       1.109581872888939E-004  0.152373862837841     
 -0.290150275099916      -0.664752433157963       7.868971542417305E-002
 -0.546485157915895       0.447025686856371      -2.040244508198830E-002
  0.308490307506095      -6.934912461356865E-002 -0.382737833296045     
 -0.404172408014805      -0.386912038552874      -0.710914089997104     
  0.168066667397406       8.990261453376398E-003 -9.895248060890446E-002
  0.219961988212545       0.459709086395765      -0.687249021724789     
  -1.13818751244225      -0.461545305027633       1.126761305549392E-004
 -0.327587714839848       5.908947967267194E-002  0.172445183074370     
 -0.216646071423029       0.211315915982327       0.379017065601603     
  0.468458912231180       0.717979417653149       0.424746058372184     
  0.330804216889251      -0.229478331797308       0.576843945121100     
 -0.380147648855774       0.156082954440847       0.181530538941031     
  0.277047861385058       0.197012447060144      -0.249099172514105     
 -0.688441722273486      -0.734972865086782      -0.444205064534013     
 -2.953828371100429E-002  0.597380036800627       0.282883859250693     
  0.572728751915200       0.218808579142207       0.285695706582242     
  7.341888387000664E-002  0.301696904905494       0.343150860331830     
  0.124284295717517       0.640188592377851       0.127977948712215     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -26.3546785657245        12.8256727480033        9.82641955213918     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.09506687668352        2.09919458381286      -0.830988572675315     
**************************************************
     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
--------------------------------------------------
  1.005468871507527E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.85597708546727      -9.131808672855511E-003  1.078904537353780E-002
 -4.981167895981891E-012   7.88256081060613       1.932157375533413E-002
  1.149355372280670E-012  2.820886117951857E-012   7.78482026730346     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.47599468160281        1.85219522321982        3.14435811772275     
   1.58369990443005        1.80618052257686        6.79419399219232     
   5.72586649712255        5.81698349412965        3.03465327251160     
   1.72602621284087        5.67992237426981        6.86751344114101     
   1.70202669814571        5.75972564379270        2.93541222956829     
   5.56625263958091        5.81801989076781        6.77643520297920     
   1.60401105450282        1.82517250960350        3.06124727751487     
   5.44641967071702        1.89770261502230        7.08199851050676     
   3.65367543055777        7.77345837270971        1.14770949966970     
   7.51521484532520        7.73738231963580        4.96624678779349     
   7.62341410870297        7.75482172139530        1.03835352734150     
   3.65054596312017        7.72532448420405        5.04003135881468     
   3.65822513249551        3.87827461029983        1.11902277131098     
   7.52003805315180        3.82123631347215        4.94341803430858     
   7.53031410414949        3.77521512667960        1.05336126272734     
   3.66902184038199        3.81392321357131        5.02336542847433     
   3.61573865933069       9.420314544566263E-002   3.12049953764343     
   7.42853551523968       9.821069188780996E-003   6.89363171836799     
   7.72593740527953        7.42924977089860        3.01541427910436     
   3.60231302948430        7.59929610546250        6.98071503216095     
   5.64202660335911       0.147276198917168        1.25417095290897     
   1.69215667873767       0.256724319835150        5.02749035745757     
   1.74266864148486        7.36863710873212       0.854536548041338     
   5.58405093208422        7.51852710042784        4.92439665080525     
   7.79139366646473        4.04218600959322        3.02370360556059     
   3.85721976381037        4.00015521545347        6.90530253864238     
   3.41832423517308        3.61383978558371        3.02528802854994     
   7.27941125531747        3.57354967962498        6.88402203371840     
   1.69051056465491        3.90803508147409       0.939683726795055     
   5.60436852772752        4.16588327292855        4.64196935755385     
   5.62618837802385        3.62088999828198        1.37967148479135     
   1.68290316910130        3.62882524721347        5.24213499367336     
   7.72545114497017        1.83366182837883        1.15772885600633     
   3.87462070873761        1.81983044290204        5.19863358103611     
   7.27122921674071        5.74635079445046       0.813814120943628     
   3.43438016772275        5.73571953989579        4.87730589514896     
   3.87482786016688        5.82956394555137        1.34347312774212     
   7.70705046140968        5.76190420739224        5.24131007121523     
   7.41832919109989        1.83959512140967        4.77462961601313     
   3.47068825089675        1.84088785432981       0.889586939934038     
==================================================
     Total energy (eV)
--------------------------------------------------
  -279.261051565951     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  8.943343764860036E-002 -1.597291684106267E-002 -0.255014802004915     
  6.580875962869209E-002  8.233961829360595E-002   1.19441492577117     
 -4.301874177566570E-002  0.534547268717215       -1.13118261393053     
 -0.197097613679429       0.143121939830311       4.136186616714860E-002
  0.348753051862160      -3.508381885542340E-002  0.137693567261650     
  0.412099578223314       1.421111753813615E-002  0.599801916822297     
  0.142090681058185       0.263545718479279      -0.177642764267660     
  0.540552258400779      -0.489748138162813       0.139316544699435     
  0.256105861101195      -0.138557019163788      -0.250199922785080     
   1.44891972497591       0.147898387990546       0.319917834404357     
 -0.834262555155417       -1.01103202995625       0.500403628363943     
 -0.832064028871232       0.555931194983147       4.010728380545841E-003
 -0.122266677898544       -1.11219706928639      -0.210600206540708     
  0.776303359811911      -0.113158366375244       0.513676414078578     
  0.604563203653703       0.861313650263550       0.112156049135264     
 -0.720339774293780      -0.392320319189937       -1.80893749341200     
 -0.411097528971557       5.069634998766923E-002  -1.23120319201951     
 -0.210576210116201       0.482516850099879      -0.223590039086917     
  8.694834096922426E-002  0.426635341000378      -0.170096742310253     
  0.762265489809223      -0.400111726695786      -8.835006015192165E-002
 -0.143710701397165      -8.774934720282011E-002 -0.119664093305660     
 -0.506474113600087       -1.17616695943368      -0.351292578236177     
 -0.967790219821893       0.695258385489870       0.959569890484367     
  0.159929559502705      -3.397917754694737E-002 -0.184204173076484     
  4.811148911015889E-002 -0.178440361515982      -0.337087678178866     
  0.361540853144056       0.178327548820794        1.24983383899529     
 -8.324986748761427E-002 -8.896447135708319E-002  0.733505991932103     
 -9.808780317459408E-002  4.571723901335420E-002  0.185749947612863     
 -0.344958836247246       0.553589596341317      -0.464923383924266     
 -0.245589373485931       -1.19721039532145        1.00312111638844     
 -0.575509149694035      -6.692410857890135E-002 -0.184954978468760     
 -0.191055148912750       0.115746408610835      -0.379541781423520     
  0.566300052364102      -0.363320075296165       0.481200548354921     
  0.206539433031380       0.367484024592748      -5.025547452770025E-002
  0.380041131504106       0.185840789803897       0.254452882633893     
 -0.317766061095266       0.879524705478645      -0.220574668377557     
  4.065198561676762E-002 -0.360032545135878      -1.495762122416858E-002
  0.217543373492277       0.308107935526643      -0.245725856790633     
 -0.388776803017753      -4.520201552986105E-004 -0.438855925420793     
 -0.270113369659138       0.367429313539420       8.299899880850732E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -16.0037012751381       -12.8513548312455        27.2565215384697     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.28988730721839       -6.11486091731962       0.443025695763128     
**************************************************
     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
--------------------------------------------------
  1.005468871507527E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.85149449668166       4.452170749829676E-003  2.665559294329070E-002
 -4.982795689411363E-012   7.88505764220261       1.877609811329557E-002
  1.150770658274855E-012  2.820739321695026E-012   7.78148061561644     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.47254607420608        1.87761127327948        3.15754431385485     
   1.57423800368698        1.81973284745425        6.80712137936793     
   5.73146732400623        5.82118336063176        3.05399620657716     
   1.71465119545213        5.69654109602325        6.86780580596965     
   1.69526654261006        5.76172798910309        2.94993881456273     
   5.57031086168654        5.82435046742195        6.77640597178176     
   1.61114921965840        1.83196922705707        3.05293154426148     
   5.45395782141079        1.91002156464885        7.09195405355926     
   3.65631140251660        7.78335788812245        1.14407001387227     
   7.50793372696527        7.75920365845535        4.97963496813067     
   7.61850497108372        7.77003380871123        1.05420807810099     
   3.64582391579514        7.74161903227816        5.02872276322955     
   3.64762021951577        3.89443406136389        1.12307711394219     
   7.51634749793273        3.83590931254428        4.93962000974882     
   7.52893017923656        3.78338959345845        1.07273093414221     
   3.66091130331124        3.83213295226892        5.01555929844022     
   3.60993343351219       0.102960799214896        3.11937659835174     
   7.39715136535440       1.550761625541466E-002   6.89898824249132     
   7.71158143198948        7.46675497239385        3.04747896892537     
   3.62325554755231        7.59618129213533        7.00497773922709     
   5.64197643664749       0.174281674400837        1.26334851697992     
   1.68826251493042       0.247659520596673        5.04432429766465     
   1.74996087728903        7.37374021644030       0.851727230590791     
   5.54781197020116        7.52985801584319        4.94874727138285     
   7.77098857966766        4.05929456468869        3.04776896229135     
   3.87612205461073        4.02279416185674        6.92950397292107     
   3.40347044667868        3.61136411336416        3.02263075647094     
   7.29716267544717        3.58675954423064        6.89290894073168     
   1.68750874141097        3.91192112839669       0.926031167856845     
   5.58142432435904        4.16958518064976        4.68656195524242     
   5.63855519845184        3.62357812323607        1.37831846762499     
   1.69543227697557        3.59014914958539        5.25557738138788     
   7.74039826213257        1.83481475899749        1.18330578044750     
   3.86811622148199        1.81031415347892        5.20585720536397     
   7.29405940325615        5.73346400035292       0.858702771468515     
   3.44223413972802        5.76101774331325        4.85430792116748     
   3.86953273385949        5.85161523121044        1.34937657535744     
   7.70245132783198        5.78230064798437        5.25382896939702     
   7.44463023561509        1.83751794783101        4.79243340189823     
   3.46101649138895        1.85016168126508       0.891132827058290     
==================================================
     Total energy (eV)
--------------------------------------------------
  -279.283656415206     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.113929358421133      -0.108007509512487      -0.251944780489109     
  8.986726597130852E-002 -7.034452787423760E-002   1.16779094072265     
 -0.116090432179208       0.537012507552129       -1.09516788280003     
 -0.130935540621606       6.211410388071181E-002 -3.832610671785233E-003
  0.314578929556186       6.430708580732963E-002  2.074932637499530E-002
  0.444496386999695       2.385021660250560E-002  0.714272268929687     
  0.126804498151918       0.154533045343891      -6.842496043635395E-002
  0.447616328339693      -0.432867368076404       6.481003758136140E-002
  0.245675074346724      -2.700846372494431E-002 -2.324255087518391E-002
   1.20770683775799       6.370859866960903E-002  0.394002865685239     
 -0.770571931134110       -1.07077972335082       0.517675501474452     
  -1.13056664174537       0.446971712066868       0.593086672479120     
  0.122969522518132       -1.12280906414236      -0.303989602998237     
  0.761917091279157      -0.339464085319562        1.28120646344246     
  0.754856019315465       0.717790164687282      -7.851179788980389E-002
 -0.771647352988296      -0.645484831778625       -1.06510127978891     
 -0.422684418397335       0.120608631690343       -1.23500802021091     
 -0.133506612991481       0.431093110708077       6.728082388671799E-002
  0.149521016597745       0.282798950768235      -0.492079614020157     
  0.737177535826579      -0.389484184830679      -0.776232670914237     
 -0.167226019177547      -0.155419664668526      -6.311851278563103E-002
 -0.523150223441804       -1.14635382037372      -0.370171436299299     
  -1.11053796618718       0.715548897309759        1.01889922261152     
  0.926686641721123      -3.825466301408296E-002 -0.307930429649612     
  0.154664195290561      -0.175167607690618      -0.642578056806511     
  0.188060845429446       0.119681310934439       0.608080065871620     
 -2.156633058336203E-002 -7.394931040387921E-003  0.823239183348616     
 -0.120025372721236       2.355385561701600E-002  0.195478504020273     
 -0.301623321433634       0.549195630276469      -0.355843478926155     
  0.124709451822209       -1.02943132264979       0.658707227193438     
 -0.956916741099905      -6.038879077237003E-002 -6.590006449311614E-002
 -0.325494304847590       0.520617833332585      -0.625043988942893     
  0.521575226750906      -0.235976174476049       0.424213621788195     
  0.243721803185904       0.749194615475691      -3.388706578401136E-002
  0.227296321408815       0.583891702765010       0.105738770109662     
 -0.420537309646972       0.577873716528112      -0.155096309557841     
  0.135530362324881      -0.584787040154637       0.113820322028354     
  0.199964379468441       0.195385744029868      -0.335457028705733     
 -0.561956918875713       0.307895372133493      -0.503351607069897     
 -0.237496445239459       0.384217090350196       9.743066433224938E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -12.3103111229714       -11.9638835656152        27.5247605714908     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.10482044921400       -6.75575987253945       -3.19537604620476     
**************************************************
     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
--------------------------------------------------
  1.005468871507527E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.84520533814561       4.243665235002841E-002  0.137498530290019     
 -5.185005295107391E-012   7.80089364418740      -2.617102746046988E-002
  1.226409851335653E-012  3.016316303231448E-012   7.82569308370854     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.51383075832547        1.82018499328851        3.32651866061367     
   1.61847834939060        1.94905696799675        6.97941317092659     
   5.63851076019123        5.77142857489196        2.97281500767447     
   1.72929251671067        5.81229676805535        6.86908787518138     
   1.73661710182198        5.78447760408418        2.92188405714738     
   5.60396198041519        5.72130822996335        6.93232507558878     
   1.62745057816765        1.77305431644069        3.02916236054704     
   5.45738284837133        1.80409693741097        7.17533633810053     
   3.66879407164698        7.72369171914316        1.11918207303227     
   7.53944833350463        7.69817130443424        5.00215176601766     
   7.58176601593494        7.74198309024823        1.08456368967128     
   3.62692461966866        7.76517000033402        4.98189505776101     
   3.60900211984403        3.82664803021366        1.09135802997234     
   7.45499637131841        3.78451623636063        5.03791094412039     
   7.49009822423684        3.82083799847564        1.12316957512775     
   3.58298857978069        3.76236870411973        5.00519735786998     
   3.39393416243403        7.77808818978860        3.02937982809555     
   7.33196261075087       0.190206967856355        6.97550061691169     
   7.84285160032424        7.55957357957464        3.09217414715628     
   3.83081309554125        7.51497582696501        7.01936473541130     
   5.58799578323997       0.208959196499282        1.31783236981824     
   1.69669693771835       6.814215328858422E-002   5.22970271106105     
   1.69581197598574        7.39666164459048       0.950010891625008     
   5.60571135343132        7.62505495124888        4.66071477550897     
   7.77435249369411        4.04232441184113        3.05422154068015     
   3.78211927860703        3.97266479939462        6.95102524298221     
   3.29723277229302        3.69845303568628        2.99614988612713     
   7.21686276211662        3.56367561122480        6.99954139625801     
   1.64290710379628        4.17962772770602       0.710733392239245     
   5.45373852366174        3.97301441936356        4.81128119180156     
   5.61792576953129        3.56918405103267        1.38374018716387     
   1.58951776043414        3.63084988115242        5.19915222381111     
   7.78935367851831        1.81995619163715        1.32872386668707     
   3.91175248059309        1.83701142604630        5.21020607630102     
   7.25246174777968        5.74213770977722       0.913054114923253     
   3.44254813512167        5.75024254628494        4.88565356532756     
   3.95550326854473        5.77221717535977        1.28942017524354     
   7.59151957926843        5.74308315319915        5.29364071522993     
   7.44898501165781        1.89703106589833        4.74976769412254     
   3.27113310611923        1.87815080508743       0.918534598026957     
==================================================
     Total energy (eV)
--------------------------------------------------
  -279.465311010725     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.144769537011524       0.485278768563100       -1.35771467623725     
 -0.463365057594367      -0.291636707838358      -0.176084931244991     
  0.343055741717025      -9.938194835843574E-002  0.489801212356551     
 -1.760921562140138E-002  0.164560445331774      -0.780518283407291     
  7.274601746154868E-002 -0.539656434322511       0.207461632238523     
 -0.197604464807686       0.107229729579799      -0.346096936171533     
 -0.261240179330495       0.368491315930934       0.108662314339862     
  0.185635338595660       0.302621133355901      -8.986555448262677E-002
 -0.804875490352623      -0.253189695546686      -0.718039588398839     
  0.405584785638743       0.606962977651111       0.723091510025165     
 -0.518753506898121      -0.992808413159936       0.581607147802915     
  0.131653317222346       -2.30620807323513       0.651761056138294     
 -0.138309771065470       0.135156240179216      -0.357608967805804     
  0.766687121839080       0.922803476833593       4.136977752640283E-002
   1.37675898802843      -0.170034945785977       2.986044669487438E-003
  -1.15221210815643        1.26711616776871      -0.336380085211890     
  5.564969015098931E-002  0.612729621734610       0.658744244371294     
  4.569940650530931E-002 -0.234392088495857       0.207156621475827     
 -0.319187557782898      -0.277020439700210      -0.537441423703077     
  0.180858872906033       0.194752381291834       -1.02421554831871     
  0.368025700847265       5.876186488956512E-002  0.329800563834663     
 -0.653440611477546       0.227093020258085      -8.071409080169317E-002
 -1.569508568474843E-002  0.184172405733425      -0.432001310428777     
 -0.118845142335740      -0.498511331162502       0.533462315617756     
 -0.134501387107709       6.390502483393265E-002  0.447015541352611     
  0.304319351621286      -0.121858799241109       0.192260507144900     
  9.623764742048148E-002 -0.436759994404423       0.802345255414861     
 -3.384495652220917E-004 -6.771526942896179E-002 -0.102840322582806     
 -8.625383868227109E-002 -0.983093241623539       0.833834301600634     
   1.66870299205673       9.166319071429323E-002 -0.401890987676669     
  -1.34784675889767      -0.340368624736044       0.102446842080765     
  0.132766638375264      -7.937164486043201E-002 -0.105454985225581     
  0.329912204985566        1.31114052696777      -4.036146522286473E-002
 -0.520098549958850       0.621648405462292       4.926521894984350E-002
 -1.331671008398762E-002  0.687695717357824       3.466891392964112E-002
 -0.103476920981029       0.186906957509542      -0.180157462561429     
 -0.289897261251663      -4.089364104394499E-002 -0.311980768946975     
  0.151266864941973       0.290720582713555       1.010725309351923E-002
 -5.458395842954727E-002 -0.938960673255239       0.106906684298210     
  0.446695812448633      -0.217424265647434       0.259457841508489     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.257934549157536        21.2584768290275        14.3779691829803     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.35807648230947      -0.966730082061314       -11.0097261657872     
**************************************************
     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
--------------------------------------------------
  9.973588013670777E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.84485244661086       3.892651409052703E-002  0.145606497966267     
 -5.187685964686669E-012   7.81167808480469      -3.798555166552331E-002
  1.236098910969050E-012  3.057822523322405E-012   7.82769989928959     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.51501578091436        1.80838950988856        3.33572767906100     
   1.61997658482873        1.94594776094490        6.98688049214367     
   5.64263830161992        5.79499939172370        2.96735000693896     
   1.73720071280989        5.82145690318519        6.87449755935992     
   1.72899945857103        5.80915836487665        2.91192458617797     
   5.59394991733781        5.72163837752299        6.93814526839053     
   1.62421099930927        1.76335867942407        3.03059023567234     
   5.46632755584488        1.80505339220343        7.17533056460799     
   3.66798149546992        7.72758747081680        1.11861745467152     
   7.52634419076590        7.71078044781428        5.00295711967357     
   7.58375486308706        7.73593792098709        1.08200676396594     
   3.62715482918575        7.76806465592083        4.96719278906190     
   3.60814212776928        3.82806103384896        1.09104992788727     
   7.45462303162355        3.78904621965661        5.05076204250520     
   7.48664754564502        3.82090434420582        1.13084073959502     
   3.58162604815268        3.78043215160669        4.98995475823554     
   3.40698513650855        7.75067607150843        3.01060888827497     
   7.34126206562197       0.189543023884419        6.98534363012702     
   7.80819788595744        7.57860509393185        3.06899216755283     
   3.79768512472630        7.51664803489372        7.01670910530787     
   5.58685067240937       0.195545401335913        1.32819262080560     
   1.67427593105366       8.518032896792757E-002   5.24808777651584     
   1.70452921712140        7.40383493626147       0.977315046655794     
   5.57081560256266        7.61925212414461        4.66910534649482     
   7.77452486342690        4.04694304463781        3.03212074424565     
   3.74178926099179        4.01287273893582        6.95312796548084     
   3.33889839844050        3.70426065873002        2.97067685636209     
   7.24580552750993        3.54870542831863        6.97885725439833     
   1.63857546548810        4.17062312897474       0.705519077272433     
   5.46727970309201        3.97460707650671        4.81309278786304     
   5.63760256744072        3.57972773900156        1.36486623078644     
   1.58843917944089        3.62949141396267        5.21202893049100     
   7.79310273651192        1.84456510383687        1.35034785331765     
   3.91552046653126        1.83571745206314        5.23762545142278     
   7.25793259639630        5.73869399691052       0.907735750537119     
   3.42674239162031        5.76867478888688        4.87957695963533     
   3.95624894278263        5.75883965534679        1.30621391644973     
   7.60793064032465        5.75022056289002        5.30960202920817     
   7.44305389713832        1.91750495114768        4.75019249300471     
   3.29321712376918        1.87404611062718       0.890109559802188     
==================================================
     Total energy (eV)
--------------------------------------------------
  -279.327997604036     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.142589762503425       0.541106821124489       -1.36973627022542     
 -0.438280062254406      -0.246900392240030      -0.226583630946860     
  0.365292625110520      -0.206022493890329       0.521558347504213     
 -5.908156761855923E-002  0.153584640358045      -0.778070924899116     
  2.515954681249136E-002 -0.683662555732435       0.282297398015427     
 -0.182234310792327       0.139900703564417      -0.357203729282929     
 -0.212845171223641       0.408305709116226       0.124787456462435     
  0.146162683788884       0.253669941313417      -3.921405365132756E-002
 -0.679661482362495      -0.294686003262369       -1.11004691260292     
  0.448860685412605       0.584693770486209       0.659319980830835     
 -0.552451849101025      -0.359116698560711       0.481068177942750     
 -0.391896219958784       -1.99175036054729       0.894978272339929     
 -0.126740935224513       0.106598294058801      -0.783813856236915     
  0.938008929912053        1.12979475218319      -0.338482778568388     
   1.82607843025247      -0.147284354159384      -0.394714817783633     
  -1.00582362411692       0.958057223615325      -3.528581213864791E-002
 -4.031992516441252E-002  0.833765104248715       0.996833457434973     
 -3.990888694362280E-002 -0.222057369847794       0.232016047264517     
 -0.266175646395031      -0.349572456831822      -6.994809628918884E-002
  0.322506611448726       0.136304342918719      -0.972269810585545     
  0.476770591190131       6.107675147970908E-002  0.231059907184886     
 -0.349129831840274       0.135584233538521      -0.328917571553755     
 -0.213783163261754       0.191808843412799      -0.542927454573404     
  0.388420554023692      -0.452971567875341       0.514028978265794     
 -9.744807635981308E-002  0.137751623061337       0.893813585357568     
  0.468699562576235      -0.169138350304798       1.914675181176141E-002
 -0.143709678116375      -0.573014699173034        1.28265834362105     
 -0.182097284517251      -3.551408714733181E-002  0.424627382142027     
  1.231489681547640E-002 -0.901798981640284       0.897498648600046     
   1.29560577771710       0.154105058143597      -0.349735332934034     
  -1.85504833400642      -0.433421834166255       0.141972020040241     
  0.278608444538454      -3.900525892779794E-002 -0.325424227931554     
  0.264294783001537       0.630767978758684      -0.163131695002804     
 -0.577467892651271       0.728939148241869      -0.133159285478479     
 -2.240243240215844E-002  0.781900582904647      -1.826434041490976E-002
 -8.645931201928050E-002  7.678435325183525E-003 -0.225982451701381     
 -0.303190332838095       0.275110308635260      -0.443267912061062     
  6.400334737428863E-002  0.281421674959953      -9.599087228222099E-002
 -8.309815298800545E-002  -1.26652231319584       7.342849650476223E-002
  0.447465507888377      -0.257360275395074       0.438435025522669     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.41339815334679        12.3952095128265        17.5067136463630     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.246066988292622      -5.602665930418129E-002  -11.2374377715369     
**************************************************
     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
--------------------------------------------------
  9.973588013670777E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.97256189727539      -8.310229531899051E-002  1.712225950104397E-002
 -5.596902907228999E-012   7.81860258291878      -7.611515741989228E-002
  1.131932680791569E-012  3.055089540739546E-012   7.81858580097423     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.43097513050966        1.75988253291610        2.87422064961203     
   1.51995823167968        2.00223991385397        7.23143138252322     
   5.47919312593675        5.59141135842931        2.94704309861980     
   1.63424354528460        6.02170526047338        6.99698334459223     
   1.42208321062686        5.91420845852664        2.99077747612726     
   5.51027933085689        5.73953243053846        6.86623122849713     
   1.55992148747918        2.08364270559331        3.15583352734050     
   5.61108306134761        1.75414068207668        6.71919384710182     
   3.49300371015018        7.70159012887468       0.992927111411006     
   7.51798388326468        7.70558254188134        4.89108375698049     
   7.51064169793795        7.63580022769709        1.01858995009442     
   3.44555416116560        7.76012885774799        4.91914684896631     
   3.52180206726689        3.84400599126324        1.05822269697033     
   7.47602863106861        3.76530847482762        4.95466600906170     
   7.50591870719389        3.79768554407516        1.04688114187541     
   3.48111716304279        3.89234011178401        4.95312154472413     
   3.70787311924507        7.51527949766574        2.96681983225403     
   7.74283297981106       1.022293059589715E-002   6.94744800488233     
   7.28442902787879        7.36016766606993        2.98582843598517     
   3.21703601160133       7.318001286663037E-002   6.95177660506531     
   5.50484291024804       9.600860818963344E-002  0.965126213987791     
   1.57423685976294       0.123287474369549        4.67969917853894     
   1.50819868282692        7.56442395129047        1.14301452171459     
   5.49340905489610        7.49248990015875        5.13852757003230     
   7.83578668446810        3.92287671640936        3.05501273918662     
   4.01027596410830        3.61651527641232        6.96814635841710     
   3.34542999731986        3.90639428885003        2.98355864788540     
   7.32257079467181        3.51993109990289        6.98789915817114     
   1.57200166940303        4.09187345577252       0.731207850156923     
   5.58336815675225        4.01196484503867        4.70928826351613     
   5.44345110329762        3.70980312339232        1.39054826245407     
   1.56694126196934        3.59648023272188        5.28141435983439     
   7.72516645544811        1.83883654506516        1.37330276230964     
   3.82667318825104        1.91076200437990        4.88005660883779     
   7.25640761713095        5.75341280202725       0.779537326049731     
   3.10323034208383        5.81508222423268        5.06605927067174     
   3.78784664327563        5.78567094693108       0.964232515636650     
   7.73295047330594        5.74697347312732        5.10203715931478     
   7.23041076124529        1.76264196716539        4.78160430751369     
   3.27367371550316        1.90692547027726        1.25371404386382     
==================================================
     Total energy (eV)
--------------------------------------------------
  -278.926088340242     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.204507661851567      -0.170670506964884       0.462525978348965     
 -2.824680286430750E-002 -0.349214540678847      -0.744556451048672     
  2.796105320602933E-002   1.14660155923701      -0.119150012958747     
  -1.14133904484371      -0.819168319074491      -0.607409422489983     
  0.516563258606451      -0.172566811784274       0.360589202453340     
  0.149154017015963      -0.288500848219112      -0.132432484777214     
 -0.145297640672981      -0.358465114993267      -0.189080344551857     
 -0.485258916908945      -0.105560735443297       0.546661129381333     
  0.678721542163751        1.18645640014769       0.993925167848336     
 -0.148217061444767       -1.31130698798723       0.500998789461987     
 -0.686060868303283        1.51214873249478       0.276570646489707     
   1.55158943796662       0.159799853392378      -0.489389178479491     
  0.431379129045049      -0.241349535705497      -0.764600980651050     
   1.32940780536071       0.379498827073917        1.14592369115118     
 -0.227170084418164      -0.125372272751817       0.937804910860953     
   1.09410854891249       -1.30816149856605       0.998306218614263     
  3.674094144065337E-002  0.168986336132971       3.920994784182360E-002
  4.964926451416759E-002  0.463895942469317      -5.738344964071823E-003
  0.103657353549546       0.205585951725292      -0.607673088154030     
  0.358250244758030       0.229433604589272      -0.189120665362623     
  1.413414685545708E-002  0.151536769933998      -0.588015884647939     
  -1.44932581081327       0.392439594535993       8.323851361689907E-002
  3.905868241157475E-002 -6.811128105073359E-002  0.313896083993360     
 -8.663616023864873E-002 -6.306102325921131E-002 -6.431005270869500E-003
 -0.131042591862782       0.244629307394459      -0.668356735791225     
  -1.04940474571828       0.758967335952382      -0.651000147456022     
 -0.684830469537596       0.576970444251398       0.902996547511384     
 -0.262990892329750       1.264689882430126E-002  -1.26943699426781     
 -0.464722481284554       9.527456954911326E-002  0.450312654971762     
  -1.07991994100444      -6.213104476899867E-003  0.374595802129391     
   1.40127473089824      -0.392275148834395      -0.239041828431665     
 -0.501268874159243      -8.921632716670019E-002 -0.231640705427267     
 -4.558529631053078E-002 -0.444586961527077      -0.169027874312715     
 -0.338150475433936      -0.285634947641509      -0.345651859813356     
  0.247194958619135      -0.736003909328071       0.180222880948949     
  0.678908016857121      -0.164617762343441      -1.419285724902188E-002
 -0.208765720897513      -0.275919844322681      -0.639927306924971     
  0.153057938429975      -0.484514550578561       0.382975943549402     
  0.134817497488601        1.16648682781870      -0.364875084358148     
 -4.181472654322620E-002 -0.584794648008713       8.865746720839229E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -54.1268046776512        6.62358744838851        2.59027196653126     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   9.17193924384429        7.76562081434098      -0.630781103413032     
**************************************************
     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
--------------------------------------------------
  9.973588013670777E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.97546111039860      -8.699688754041687E-002  1.337133570714108E-002
 -5.599498071263737E-012   7.82012378405580      -7.608639276652344E-002
  1.131694996309933E-012  3.061397653243634E-012   7.81843840341111     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.43237682020128        1.75525732103661        2.87311312503438     
   1.51421575634001        2.00285959193836        7.22709496786992     
   5.48546247585742        5.59181944381604        2.95488982613778     
   1.62014621331642        6.00930104885438        7.00072129386554     
   1.42717437666053        5.91325406650386        2.98327162113570     
   5.51409322371118        5.73409771317822        6.86594208301406     
   1.55852933125757        2.08769908643761        3.14001440326796     
   5.60757638886718        1.75583632833345        6.70616381904710     
   3.49791060254744        7.70286059962909       0.993133670172621     
   7.51595184896212        7.71310514328916        4.89259047948182     
   7.51204885673886        7.65024472533073        1.00737891555043     
   3.44486651300375        7.76052260102527        4.92360456912849     
   3.52428270043421        3.84727236405175        1.05508297370456     
   7.48495684857665        3.76892015661111        4.95609755825512     
   7.50079932849191        3.79155852865069        1.06188170197221     
   3.49068974209456        3.89578834575219        4.94582196093571     
   3.67557271868671        7.52153284972526        2.94428591037818     
   7.73706721778553      -3.697788836059326E-003   6.95330748994388     
   7.29678390255492        7.34194224556668        2.98634290390561     
   3.21999091664918       7.768829487149553E-002   6.94831965161296     
   5.48090320893034       0.109806636636226       0.953480402322055     
   1.55896243873527       9.060727218029822E-002   4.66705786600016     
   1.49419962563787        7.56238026077897        1.14776494987250     
   5.49766294325268        7.49136730954358        5.14516112079547     
   7.82851263307850        3.93977444375508        3.05607375012408     
   4.04512146602879        3.62613523342368        6.95161201865793     
   3.33656484532825        3.88338329443186        2.97179487655410     
   7.32531325549388        3.51870713784431        6.97700633754282     
   1.56875187117726        4.07591138085412       0.739977772569729     
   5.56305425141188        4.00276645405395        4.69221365949571     
   5.44628057280782        3.68780574804517        1.39318633286406     
   1.56894954829737        3.58828209255815        5.30541531032329     
   7.74201966649564        1.80570741529215        1.38221594591503     
   3.87090000655171        1.89140359765164        4.88977902688638     
   7.25824325880385        5.73423507541550       0.784362295322780     
   3.07983618059012        5.81494190977119        5.05738633183224     
   3.80207945473489        5.78989819651878       0.991738352964707     
   7.73708818198648        5.73464144407027        5.10394035680905     
   7.23314984590817        1.77778798115922        4.79950842071527     
   3.26239607008350        1.90579329172723        1.24799537544299     
==================================================
     Total energy (eV)
--------------------------------------------------
  -278.909644219453     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.177662847833331      -0.180910999509829       0.495840948781316     
 -2.512471176030949E-002 -0.379708766446386      -0.695332199666354     
  3.598327028500146E-002   1.14462713192237      -0.210969830654220     
  -1.07180705719122      -0.742126961359848      -0.607252165707437     
  0.480557557384358      -0.121253475901350       0.369644738089478     
  0.194858392535409      -0.271979162803433      -9.690989291530784E-002
 -0.125723700626914      -0.452171490809980      -4.670926006715404E-002
 -0.449021425610126      -9.100646340996438E-002  0.655008636603296     
  0.341785916027999        1.27494136675619       0.783866502763194     
 -5.906977195160489E-002  -1.51029564001493       0.364568690952538     
 -0.845519529605480       0.771140080198337       0.619327302727541     
   1.35047318344187       0.125350330169303      -0.711413716993371     
  0.525593423178534      -0.387486724009042      -0.884562116931649     
  0.960918793683603       0.335590368104293        1.18823174305228     
 -0.194065162450192      -0.283438828355731       0.411505536496488     
  0.977169034059751       -1.43040700586075        1.06478102001684     
  0.189373619807465       0.169823898270078       0.477025618172918     
  8.318364412169227E-002  0.512904821650192      -0.225899852584630     
  9.709813562727944E-003  0.355512101976029      -0.580003354829182     
  0.262023466396773       0.115460751476408      -0.155603263658737     
  0.350239174035022       0.107772111544477      -0.545899576173106     
  -1.16565529099647       0.616976105120851       0.170038317254407     
  0.254777038110754      -8.612431863027717E-002  0.194365661336732     
 -0.186829770647361      -0.115196304570590      -0.106165387588249     
 -8.708416239950378E-002  7.619053971617799E-002 -0.661714877921203     
  -1.26123067836424       0.850669799454520      -0.434882449744837     
 -0.671129491284905       0.613104520860542        1.07427557631885     
 -0.231261700854796       2.733457094029396E-002 -0.862301372690579     
 -0.375978154558603       0.180502406239313       0.423667732824140     
 -0.632378460684741       6.180909118951194E-003  0.415753225373700     
   1.33429038384405      -0.285591255978124      -0.217378936603689     
 -0.399916916103296      -5.308501488840152E-002 -0.419149997612280     
 -0.160279008890578       2.086076672436183E-002 -0.193119309848431     
 -0.618294195954480      -5.971588634229200E-002 -0.412010223564574     
  0.217911918508326      -0.307320684801584       0.184386521120468     
  0.802654072573383      -0.266544501621898      -1.778780248090413E-002
 -0.249044867464294      -0.372634081998592      -0.749602211894214     
  9.865439271491790E-002 -0.210220712536109       0.408505572347232     
  0.180703086009074       0.854008703404264      -0.475449467528266     
 -3.707008366971961E-003 -0.564722042604587       2.339506105049365E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -58.4277696262232        3.68867053993720        1.65548600039420     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   11.0624430231457        6.68021727433162       -1.12414896797656     
**************************************************
     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
--------------------------------------------------
  9.973588013670777E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.97686866775197      -8.934748488130247E-002  1.032384833133407E-002
 -5.604872519523822E-012   7.82163232183728      -7.425972538550289E-002
  1.133314906787523E-012  3.061371756098844E-012   7.81841855078287     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.43277778274248        1.75178381345009        2.87559815120315     
   1.50821731605806        2.00226404699346        7.22202826449408     
   5.49051104568521        5.59638275295011        2.96444145237362     
   1.60273972960041        5.99607688711765        7.00438490458094     
   1.43469368929303        5.91218494092181        2.97796551366955     
   5.51720375489992        5.72969205779009        6.86727486955375     
   1.55781067501339        2.09040192201517        3.12505090235208     
   5.60154539332633        1.75744991705125        6.69645857689948     
   3.50269565076501        7.70819285211591       0.996532913805410     
   7.51186703439173        7.71874037951244        4.89749437803827     
   7.51129434441993        7.66894892179559        1.00040645900374     
   3.44602941580692        7.76155700975272        4.92793589408432     
   3.52760318171591        3.85077743119593        1.05177477513040     
   7.49570720314424        3.77569688794905        4.96069934605817     
   7.49434203485270        3.78580574867100        1.08057650310170     
   3.50261414126291        3.89699996950651        4.94104598635596     
   3.64672895487444        7.52898573273868        2.93191359205013     
   7.73082747569670      -6.932292757207558E-003   6.95880797699530     
   7.30811780930311        7.32840197696623        2.98163861054603     
   3.22609445573311       8.357978117003355E-002   6.94267854661700     
   5.45884028288977       0.126635610976552       0.937053965109316     
   1.52917206173608       6.798071443800459E-002   4.65724570810282     
   1.48306976122092        7.56317094043401        1.15670115650683     
   5.49948239266160        7.48751652750444        5.15058043481800     
   7.82102727420085        3.95856425043911        3.04580928603401     
   4.06077539141168        3.65003874366865        6.92973716974649     
   3.31591060303549        3.87320525239666        2.97433259244898     
   7.32437464454673        3.51729862459995        6.95468628949859     
   1.56054270157560        4.06313343077445       0.754393121799635     
   5.53452015837396        3.99554601288466        4.68319510208169     
   5.46765428423623        3.66189313733752        1.39684532326246     
   1.56537620379922        3.58187204689042        5.32316424078604     
   7.75366423510697        1.77790460191255        1.38748840914020     
   3.90616271640197        1.87173724678833        4.89323946183319     
   7.26197259408112        5.71336204076492       0.791810646128061     
   3.07024262847597        5.81344310522891        5.05332016886993     
   3.81245488608816        5.79162499816471        1.00847131634916     
   7.74109881361187        5.72286752399352        5.11290381595830     
   7.24067362212387        1.80629700554761        4.80923141634574     
   3.25206691846224        1.89428089809168        1.24260065834588     
==================================================
     Total energy (eV)
--------------------------------------------------
  -278.981065646884     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.169848580913955      -0.211887648912392       0.528531303700050     
 -1.527585124306756E-002 -0.386044844335632      -0.653549903626683     
  3.774929165735483E-002   1.10517074805087      -0.287303714712568     
 -0.953019101941036      -0.650530170480593      -0.586758425092059     
  0.444592296281482      -7.372206492788710E-002  0.373396753063179     
  0.236066453001190      -0.239167866647255      -6.175423079149871E-002
 -0.126177773784052      -0.530383033744276       8.329794835797541E-002
 -0.407683355515180      -4.000417732005492E-002  0.724990330000596     
  1.325246182619110E-002   1.19415204389607       0.521501115390514     
 -1.130435444496305E-002  -1.41893464908251       0.148392003119450     
 -0.940841896986078      -2.765291351040981E-002  0.887477415130963     
  0.981160747519845       3.079875277990093E-002 -0.856396287428090     
  0.604181840637237      -0.548551289870417      -0.796093661098749     
  0.597638107209137       0.240227089386602        1.02110351878639     
 -0.114345427144539      -0.420743412458614      -0.270736400363385     
  0.677075617713673       -1.43118420384793        1.13016971173065     
  0.318230203641139       0.159433870696751       0.753399368297741     
  9.265168753518158E-002  0.529078905345813      -0.440840625802959     
 -0.112551823918696       0.485676735609257      -0.414174016960499     
  0.146045999667295       1.829103610293990E-002 -5.917558734252817E-002
  0.671208950509860       5.274369380819324E-002 -0.470867953623771     
 -0.609671484018567       0.746149331035889       0.286406750153224     
  0.395449696186009      -0.111560452488699       5.484719387358929E-002
 -0.260758407676702      -0.129316488403265      -0.184314710721182     
 -7.502507041424607E-002 -5.626352897285099E-002 -0.410422798673692     
  -1.32632550145350       0.770303896215339      -0.142703997889566     
 -0.551456052334571       0.605509873690758       0.888008096700158     
 -0.198002668510090       6.554919552142749E-002 -0.241321215767801     
 -0.222679012096824       0.217544303228358       0.372193914062321     
 -0.108825321471367       4.845193256356564E-002  0.397133087073283     
  0.946789369326063      -0.144044970869925      -0.236181486772443     
 -0.244548239259977       3.392455544210759E-003 -0.583667561052889     
 -0.246061977685295       0.497890949186026      -0.187442864086039     
 -0.838452417991972       0.151552996218803      -0.459072451708222     
  0.169489483955439       0.135819565622955       0.136785326184167     
  0.851354890457583      -0.300298269845414      -6.170772883624764E-003
 -0.267697078012499      -0.389315328447870      -0.782050520111843     
  3.799535805977224E-002  9.240314268479087E-002  0.401259311937293     
  0.175610468965252       0.277757122522451      -0.556689866081017     
  6.271701727006640E-002 -0.324644702707878      -1.905359882407726E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -62.5744836544213        1.45018773870787      -0.455212021417281     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   13.1104646795962        5.36008594877871       -1.91756847392380     
**************************************************
     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
--------------------------------------------------
  9.973588013670777E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.97634105977353      -9.207775750133197E-002  7.319853609015838E-003
 -5.602872074567701E-012   7.82270897758489      -7.150734304999649E-002
  1.134337619702368E-012  3.067140540206008E-012   7.81801088635947     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.43288916421066        1.74734139704193        2.88081928955604     
   1.50295156346102        2.00087427812660        7.21564760582412     
   5.49435622621123        5.60358676751660        2.97356831718455     
   1.58261839251932        5.98110765636046        7.00647735990577     
   1.44308470510228        5.91016611579941        2.97445914022063     
   5.51895139200032        5.72415644859312        6.86917288410107     
   1.55677965760058        2.09024198553106        3.11056617733407     
   5.59271165874875        1.75892975598343        6.68863453843347     
   3.50482911058337        7.71556578990030        1.00109892304774     
   7.50566502440069        7.71981419545321        4.90291073656372     
   7.50729346479253        7.68647932911125       0.995888817154464     
   3.44824846827594        7.76181444261619        4.93042058244522     
   3.53142724614437        3.85290406331244        1.04683731750326     
   7.50577829244113        3.78297495652686        4.96717245679257     
   7.48556534986369        3.77945577459803        1.09949691690064     
   3.51520381071805        3.89406462694734        4.93914225497262     
   3.62201224503720        7.53691146736798        2.93319297213056     
   7.72232869925707      -2.442484937486804E-003   6.95861670483517     
   7.31428853478833        7.32245669369490        2.96900085127051     
   3.22997709740569       8.982954652278707E-002   6.93582327028381     
   5.44237288734413       0.144796345582189       0.916029024364401     
   1.48851441083611       5.477608070049208E-002   4.65278892655653     
   1.47727790242986        7.56287876352098        1.16685633729877     
   5.49640721103566        7.48038593857424        5.15513764104741     
   7.81091320847452        3.97438271213072        3.03000578883614     
   4.05435373976555        3.68334965783498        6.90495283544185     
   3.28625352432382        3.87378778661789        2.98515032609001     
   7.31860570457138        3.51575725200252        6.93039718226672     
   1.55000236065431        4.05487857314030       0.774954159967247     
   5.50317344768163        3.99036092705896        4.67979844150375     
   5.50136264074444        3.63317692818598        1.39738227229780     
   1.55792971696415        3.57406631143130        5.33032561835214     
   7.75792301203531        1.75886251995721        1.38841497497253     
   3.92837440841229        1.85329169131039        4.89101884514639     
   7.26536637533679        5.69363929196861       0.799857334588410     
   3.07212642815298        5.80813060767068        5.04988676386964     
   3.81802805558017        5.78970092624708        1.01519907467916     
   7.74328805084781        5.71041183310362        5.12813350066314     
   7.25032036870363        1.83913311227793        4.80840487827227     
   3.24420167460268        1.87598699882333        1.23501351221432     
==================================================
     Total energy (eV)
--------------------------------------------------
  -279.060872945272     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.176011240090622      -0.251072719939161       0.542903166987770     
 -1.182594405955478E-002 -0.366980225534413      -0.619949545287653     
  1.710997839773675E-002   1.03301893525738      -0.346904509272915     
 -0.787133325150984      -0.551208693546258      -0.552909893714752     
  0.414451892492408      -4.312210599400675E-002  0.375485529338460     
  0.260232800291580      -0.184389410202577      -3.107835071386931E-002
 -0.144736239323745      -0.578624327043809       0.197357948177285     
 -0.366974582041158       3.051746820925151E-002  0.755105857052464     
 -0.212516581885144       0.958171387648173       0.312627512848339     
 -3.937315319041523E-002  -1.17333189125756      -9.185747847189418E-002
 -0.944941187082115      -0.712914272771128        1.01970566611939     
  0.576436451283679      -0.131859821601839      -0.885193513215700     
  0.597171639127883      -0.679873165980242      -0.554188884079029     
  0.343642393138718       0.102575790275378       0.732314376369175     
  7.527916781802053E-002 -0.491595663389819      -0.895118268933722     
  0.220186001237352       -1.33665671858439        1.10018723478536     
  0.417839240538689       0.136151127624579       0.772716087157237     
  9.169695176481045E-002  0.515370358955329      -0.531375625358174     
 -0.236245852771822       0.549978175532560      -0.158715499939456     
  4.368040558628026E-002 -5.524160373755338E-002  5.927137696492468E-002
  0.889601464238450      -1.531619887891114E-002 -0.366806776011267     
  7.181185365589064E-002  0.786485513661603       0.363583615193360     
  0.421412582991248      -0.121721808785299      -7.660206359750539E-002
 -0.294265836331168      -0.115152840032225      -0.247929480203358     
 -6.418732514273552E-002 -0.115005121627278      -5.876628397131499E-002
  -1.23186491563536       0.546798252777195       0.148890740078244     
 -0.357452969214095       0.555708653477796       0.559471698352306     
 -0.180094951156575       8.829259888566063E-002  0.369582050128315     
 -9.381238861136051E-002  0.202687060940101       0.284527489575951     
  0.383860557553989       0.103301011195828       0.326914865164307     
  0.390812735256981       1.028745283713346E-003 -0.268175001893679     
 -8.893307334265994E-002  6.929918077370997E-002 -0.667525448645797     
 -0.273253037028327       0.897656032326266      -0.159133324752282     
 -0.953653246674829       0.349611497497540      -0.472192053781324     
  0.113971603122548       0.486346150831828       5.751096648760178E-002
  0.814695347484600      -0.247507988477239       2.699711623749555E-002
 -0.252754170999817      -0.307829692753405      -0.740681587909787     
 -2.895554631914869E-002  0.385347732297994       0.344605252795119     
  0.107739844703694      -0.367171277902743      -0.601567509238110     
  0.127207113179099       4.160315234675811E-002 -2.419467443239223E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -63.9794544695895       0.549215072221229      -0.870931887874875     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   15.7179572799447        4.29778260828291       -2.40413710218982     
**************************************************
     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
--------------------------------------------------
  9.940235982204162E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.84287899100501       2.544968305907949E-002  3.245419242415239E-005
 -5.783562356409982E-012   7.78548032966276       1.281172154870704E-002
  9.209263449461851E-013  3.145434305337216E-012   7.96203703001273     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.46973233183127        2.01364765240374        2.98555072463301     
   1.40205611373521        1.96840106070493        6.96237282312831     
   5.53952934367433        5.78713896358123        3.05061009395575     
   1.54068448635891        5.84339681398108        7.19517330176278     
   1.49105627086216        5.80921010416443        3.29988116702879     
   5.38683484026483        5.87523160599035        7.03226732656011     
   1.43677983937966        1.92868137345197        3.15202515757629     
   5.42912708737628        1.90804695935627        7.13224934812795     
   3.49612870624191        7.78697509327974        1.16789690244036     
   7.36372608383200        7.79276544594169        5.09272234759674     
   7.40088070484443        7.72918726305181        1.10294747684635     
   3.48193075907915       3.968862988200685E-002   5.12468445850861     
   3.42843908565588        3.92732291537321        1.15251639711671     
   7.35521645672651        3.84672978210807        5.13224389501504     
   7.36072778638517        3.89318269894057        1.07374367375268     
   3.42080416763092        3.91399636006341        5.05503108187499     
   3.59550944942495        7.53300271332329        3.13590012600039     
   7.50205733068498       0.110922454979770        7.10138362237833     
   7.22561346715514        7.74463885845189        3.10245207040387     
   3.44345339731871       0.349191789613770        7.13174440450823     
   5.41993774066690       0.245321464631387       0.898454973851179     
   1.45942621332779       0.239243167571488        4.99065218341717     
   1.44525351570182        7.40853376519572        1.40676907998727     
   5.43490872521099        7.56123584217510        5.26044740716629     
   7.18867128901922        3.91936015810480        3.04746056101953     
   3.19993288993319        3.64477353375258        7.02637036387915     
   3.67043627378923        4.14624259969682        3.09372626628383     
   7.49927268554649        3.82589057257323        7.08688036481789     
   1.45154536510375        4.11955294709497        1.32040897398232     
   5.32705106688281        4.19438229081562        5.29531090865832     
   5.42228530268474        3.58168414807077       0.910318801448522     
   1.46630430847826        3.66482082134945        4.89301433154827     
   7.82521341168638        1.86851308722225        1.12763444410643     
   3.69800982525035        1.94034807257871        4.85336058515329     
   7.00674002560023        5.76640623413706        1.01357212069715     
   3.04648320842970        5.84315325431211        5.36110700690791     
   3.73123261728309        5.83711822396577       0.986868792530064     
   7.83472839885379        5.80448191068648        5.17781544274950     
   7.08766357595779        1.97691330770957        4.99216311212484     
   3.24569945626384        1.94659936880239        1.51203306657550     
==================================================
     Total energy (eV)
--------------------------------------------------
  -279.211971167606     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.384508445746228      -0.404204423849972       4.248883806841104E-002
  0.417856050174627      -0.274935809254414       0.355298657310594     
 -0.505612556154909       0.465155852991821       0.306426834332857     
 -0.408839955691209      -6.951894116373263E-002  0.327737948820340     
  0.412182082906223       8.636024116543334E-002 -0.376366993624497     
  4.019312518662732E-002 -7.072684201105207E-002  0.497266263647987     
  2.674350430996756E-002 -0.215593630801744      -0.456684715768768     
 -0.210735649545290       0.292842026197412      -0.965390417424565     
  -1.13129695579479       0.260020137562739       0.397718975637934     
  0.349805653768577      -0.443754266589565       0.333393908290977     
 -0.140625417429057       0.467601210889647       0.558728335845353     
 -0.588231714159461      -0.614920400107410      -0.564500878347746     
 -7.773252199306060E-002  -1.22981723535615      -0.672698886385169     
 -0.251491603576135        1.80753650232911      -0.843516498580282     
  0.613211650466985       -1.23133825067215       0.469431843132434     
 -4.605123297830528E-003 -0.538422489041696       0.878509361485490     
  0.158221882947447      -0.130333709635429       0.339448080643692     
  0.127937781492707      -0.288518439957990      -0.490961209823736     
 -0.248862236231040      -0.128255097775031       1.877363415127461E-002
 -0.670679396524932      -0.497971394039347      -0.183012563281322     
  0.414715926173949      -2.585642585283379E-002  0.644957362362582     
  0.731502079985331       0.327095119560829       1.651004020189720E-002
   1.06295431548344       2.565991519112697E-002 -0.718317734417061     
 -0.336817993799399      -0.314017027880639      -7.367377099384538E-002
 -4.480745882051079E-002 -5.351148720072248E-002  0.698271624875366     
  0.260640111203480       0.356172464346271       0.858858185272642     
 -0.149868589450082       1.434178049053335E-002  0.231824568844354     
  0.215711161049699      -4.142757817386404E-002 -0.174339943968582     
  0.513074464618372       0.366397583150425      -5.887572812222162E-002
   1.01007169134082      -8.592611818169672E-002 -0.284674717671230     
 -0.444437497261056       8.689911272198339E-002  0.287571874503090     
  9.822022583159538E-002 -0.477442954396508      -0.117527349689730     
 -0.802897588209146       0.691579502459918       2.562676398338232E-002
  0.171449966661781       0.641379476594044      -0.125612770516308     
  0.101328090367017        1.05390782344051      -0.149738091845111     
  0.958714666360875       0.328046273393904      -0.230139096294679     
  9.810850262271932E-002  0.254781008895335      -0.691048099069847     
  -1.34886856164409       0.458670529193858       0.236063117825619     
 -0.222430979226857      -0.950145647249167       0.152569084398201     
  0.190002557676225       9.751252314391265E-002 -0.499710618331904     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -17.5570163625724       -3.14591478988334       -32.1725642768173     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.18624180701414       -2.97381622451437       -5.29951066345582     
**************************************************
     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
--------------------------------------------------
  9.940235982204162E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.84342931720852       2.414758618731957E-002  3.128377532425373E-003
 -5.781913558378951E-012   7.78323495917106       1.447063817950587E-002
  9.207697631696065E-013  3.145919709595277E-012   7.95986400966699     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.46735794222708        2.02232602194154        2.98336925902916     
   1.41015874100717        1.97222732511277        6.96380249059520     
   5.52790437511481        5.78364223059642        3.05201080766367     
   1.53951351229379        5.85884908374656        7.20321369036517     
   1.47469946364414        5.80421962104730        3.30723473412212     
   5.38944887376448        5.87903827594815        7.04044875670489     
   1.43545918696480        1.93617428309898        3.13923367934927     
   5.43821676478438        1.89972927320187        7.12919677969449     
   3.50647174768778        7.79318592328637        1.17025885327030     
   7.36479980947554        7.79126536036387        5.09474634684456     
   7.40843938510792        7.71255601154450        1.10116904019517     
   3.48751489278871       4.144605915810173E-002   5.13067313775753     
   3.42172469073946        3.92933716648868        1.15417757137693     
   7.35533903665565        3.83857521809233        5.13449500372668     
   7.35544335492852        3.87830128276892        1.07583264642292     
   3.43211314122206        3.90985155890391        5.04329433459133     
   3.58768074560728        7.53449295419798        3.16207139548472     
   7.47356729334944       9.533444057548655E-002   7.06947202984508     
   7.22618770185333        7.74837306999532        3.09531514126855     
   3.43200431121720       0.323643552141330        7.11440421207301     
   5.42056682290033       0.236389132660278       0.926178087034755     
   1.43199768544569       0.245810296003855        4.99237796206293     
   1.44445526962219        7.41386006863995        1.42564507371821     
   5.41282517175490        7.53004951629040        5.26984105865420     
   7.20007705738955        3.88154265625138        3.05721185609134     
   3.20465224986645        3.64605119740959        7.02186719019674     
   3.70385155144034        4.14674567004005        3.09198106449080     
   7.52762837592177        3.80772629723697        7.06702387883042     
   1.48700276112612        4.12536740137367        1.32009398236319     
   5.33177302082523        4.20767618095181        5.33189208282112     
   5.42307421420116        3.60264129535812       0.922550489888544     
   1.46296210613818        3.63772536766742        4.89690029786322     
   7.82190247669185        1.85986761457654        1.12504449630604     
   3.71769144720848        1.92707138227497        4.83820859536378     
   7.00972790076941        5.75727210055337        1.02552222128757     
   3.01382584771527        5.84889173697218        5.36243618048236     
   3.75777139078081        5.81302633073528        1.01009560231157     
   7.83810681238557        5.82477538951214        5.16260474560505     
   7.09323373934264        1.96680567686851        5.01432708400818     
   3.25785743905670        1.95236540427911        1.49693294949796     
==================================================
     Total energy (eV)
--------------------------------------------------
  -279.111353013384     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.315885868553623      -0.501676538214055       2.094784434759697E-002
  0.394108673367603      -0.317996252785875       0.331301872117136     
 -0.334499772164080       0.523607868568293       0.288047093330841     
 -0.414294862193054      -0.154590767573058       0.294420734689797     
  0.539848278906012       0.108891826577151      -0.463808313165319     
  3.256329691201848E-002 -0.103580878284605       0.624373579080443     
  2.438521051969942E-002 -0.327349953930097      -0.440873910058094     
 -0.247380669587399       0.339860406130524      -0.802970234682632     
  -1.30511527046576      -0.180060779285130       0.582385293435579     
 -3.785781244617405E-004 -0.536278934175911       7.515244378648216E-002
 -0.309245595258740       0.615301040090546       0.581699391238009     
 -0.969078361618561      -0.836434377842364      -0.768015454059425     
  0.368294026387326       -1.31389695283730      -0.757621353002586     
 -0.186252734990812        1.94790429050035      -0.933015775891779     
  0.951387130641288       -1.04790780354327       0.321077576060327     
 -0.273578663179227      -0.379236771887048        1.19991992075392     
  0.150634770974247      -0.136797845512028      -3.792516728125905E-002
  0.188427497709607      -0.247007123192038       5.616016931792973E-002
 -0.286092393360054      -0.127138837882613       0.132817666678805     
 -0.572055634506133      -0.373815085596909       0.179636536391865     
  0.507363757738444       8.736730284114225E-002  0.445580502359430     
   1.20410892025360       0.417495731198881      -5.734633399583621E-003
   1.18038686887151       1.524577874713164E-002 -0.840358997779268     
  4.972132822571500E-002 -0.176012998367471      -0.187605106111167     
 -7.933403444713681E-002  9.257565060199965E-002  0.530458653832512     
  0.248516160756254       0.317095982455342       0.867488228320517     
 -0.296696914406428      -0.123835388699070       0.255858776324820     
  0.113915398728534       9.274833370653418E-002  0.378620401026342     
 -0.178115705598766       0.294722510597494      -2.986012997643719E-002
  0.973491407699819      -0.248165283589922      -0.502710100121813     
 -0.398646878183670      -0.153610912045628       0.112668577674888     
  0.283175557473290      -0.343282426506534      -0.166445971856072     
 -0.787165748157726       0.687357698836192      -7.024801826587677E-002
  0.149425582988632       0.882981822926705      -3.490765391971638E-002
  0.195729284188060       0.989891120920381      -0.170137489271486     
   1.12721604413800       0.136928297855189      -0.333442710275432     
 -5.641888972359406E-003  0.846451278851175      -0.719044614454936     
  -1.43237431095120       3.951163607283417E-002  0.371741006112520     
 -0.406952221453912      -0.829791058304314       8.294160118217199E-002
  0.114374993287058       1.895288603714923E-002 -0.438468042287266     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -15.3549476575198       -1.58203850383362       -30.1443927874500     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.30777644229271       -3.66146527428005       -6.97501988984602     
**************************************************
     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
--------------------------------------------------
  9.940235982204162E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.81261382998126      -2.291457814684551E-002 -2.277075199308441E-002
 -6.037385048540041E-012   7.80375386753155       0.189959873305408     
  1.055380766395884E-012  3.295778709250647E-012   7.86284572169940     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.34242460337996        1.85289463549487        3.22215702291349     
   1.63555184404736        1.85097666946438        7.15495983287261     
   5.36827320737635        5.69328613923342        3.42495880336272     
   1.47876015162829        5.87175686148429        7.27525341759806     
   1.34039320851601        5.97348738948416        3.32672152660635     
   5.41732089429977        5.77641050951667        7.41922175114210     
   1.41568995743915        2.01436377152725        3.25472390405199     
   5.43843545698507        1.85098125816480        7.20506852504805     
   3.40764929453859        7.73007308456364        1.41525262777763     
   7.30668095211440        7.77927068009705        5.39004232367652     
   7.29528675276932      -1.952781058069233E-002   1.21771670414619     
   3.40604492444411        7.75810716100947        5.33685370298951     
   3.41641114017152        3.87387721954860        1.36902479711208     
   7.28817284611786        3.85336697382135        5.27966166433882     
   7.38398847428837        3.86805765762048        1.26157345813561     
   3.36838854887646        3.93909792838996        5.30448572721300     
   3.20580839327449       0.150136589590976        3.20689297210576     
   7.14905197016749        7.59849660417918        7.31803408930732     
   7.56281078258908      -7.405870466688906E-003   3.13940245111604     
   3.56350955873569        7.56292672288577        7.34956348497051     
   5.41090652170031       0.119847490127563        1.43003448434167     
   1.39059602794975       0.303288336801097        5.22227796748644     
   1.47154473227240        7.60523628694139        1.26932161247224     
   5.36531022096277        7.42102286163565        5.22393944072411     
   7.00778914108527        3.63452191141599        3.26299564575098     
   3.32105867335549        4.23556458401004        7.25299226196691     
   3.63471073436659        3.62472410597798        3.27092139620098     
   7.60941323217502        4.00807385236920        7.19437161944896     
   1.51592395920235        4.17106217381382        1.59682589905235     
   5.35953020450176        4.36877452230385        5.39946264370153     
   5.38463629680092        3.60069530611959        1.02324757692738     
   1.37087175405882        3.55922392094841        4.96948741795851     
   7.68055407722257        1.97239165973746       0.948474567854996     
   3.72638004268481        1.92329578825277        5.41357617487267     
   7.04173960307628        5.76411544365401        1.52870297811096     
   3.05533709005546        5.84488350374854        5.02703837159499     
   3.55540355760244        5.80317549374159        1.66450949880296     
   7.50513350636878        5.83934328316769        5.13621755935316     
   6.91811010989202        1.92182689571217        5.28603888970954     
   3.28144357189949        1.97889342331018        1.06379594328721     
==================================================
     Total energy (eV)
--------------------------------------------------
  -279.249774850774     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.207199927807029      -0.183333001146926       0.316021296891084     
 -0.309304908496478       0.391042045395787      -0.359554385563427     
 -1.157923148884069E-002  0.426255562048777      -0.397650187106007     
 -6.393851624025938E-002  0.240778951622243      -0.121191217102746     
  0.382240817026425      -0.304110664355735      -0.281816746323898     
 -0.312040608303063       4.973330021533950E-002 -0.258971081912921     
  0.151663465141328      -0.646776900659517      -0.821297035455844     
 -0.373557946042974      -0.153137549818968       0.201823030913440     
  0.452716358466329       0.832130850833164        1.15394737644684     
 -0.899393817094507      -0.266781470868055       -1.29796692234304     
   1.43654516950282      -0.191157782943090      -0.111599520749258     
  0.182272214616054       0.235374486876521       0.140940850553860     
  0.590477628720127       0.496050646568163      -0.622280040131336     
 -0.391285216924066       0.400059324866938       -1.01211302218352     
 -0.870576784587954      -0.383696876381638        1.14220031985486     
  0.649054995591798      -0.874841085465691       -1.09335449472492     
  0.150401695987122       0.350683248340645      -0.261450204096145     
  8.039753182672081E-002  4.243885150512487E-002 -6.300622684597521E-002
 -0.534477377768773       0.881687876231007       0.808890073762490     
 -2.092112825567212E-002 -6.785783437576458E-002 -0.740924585273662     
  -1.19444286388461       0.301049972034574      -0.158282356832593     
   1.08307639539377      -1.913657432396037E-002  0.617904047947492     
 -0.261479571839054      -0.248204154860957      -0.440240371818794     
 -0.467892497870439       0.414991006922886      -7.282414651361083E-002
  0.519690684233555       0.295262707711511      -0.149573007109980     
 -0.535419122646298      -0.351796652401214      -4.905094653833725E-002
 -6.927008065483940E-002  3.923961951935201E-002  0.866025382183956     
  9.044599622829605E-002  0.218739537670574      -0.162136390642540     
 -0.734961273964167      -0.221601175099992      -0.154050708104184     
 -0.443652094638995       -1.16173181405540       0.618774168420647     
  0.390805486240583       0.310630959959112       0.281642446759879     
  0.894391069620903       0.640840416194148        1.08966007379526     
 -0.526692086971419       -1.01797795933309       0.676490111425608     
 -0.257303794647285       0.352938857014964       0.117850968583129     
  0.258150245567123       0.778364869327991      -7.504027626035648E-002
 -1.706047244941657E-002 -9.352201489949061E-002  0.498081710740874     
  0.431516346176259       0.192565074709920      -8.337486898709322E-002
  0.628970230885913      -0.461535759943287       0.227344877918069     
  0.267883703510051      -0.123400137464574       9.907438359003121E-002
 -0.139670572727022       -1.12157813102005      -5.749045588084091E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   4.95469608544157        7.41127953452807        9.35467400067994     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.971893376728795       -6.95371189965905        4.35555558182209     
**************************************************
     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
--------------------------------------------------
  9.940235982204162E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.81183660122413      -1.498774666253939E-002 -2.697522851370883E-002
 -6.042504807974103E-012   7.80279492633308       0.181551942629167     
  1.068142645095075E-012  3.305792520691280E-012   7.86042131904985     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.34727317360608        1.85013730746396        3.21508047204236     
   1.63887044819326        1.85325950569534        7.15724564699967     
   5.36159530575841        5.70121801371753        3.42044712439567     
   1.48669894000261        5.87640554463153        7.26911365068448     
   1.33781672174126        5.98640361218895        3.31641168298934     
   5.41089523757052        5.78513441882630        7.40817079778127     
   1.40709666499841        2.02074748516611        3.24800788292227     
   5.43913496911583        1.85910668071945        7.19697003922653     
   3.40143593476240        7.73393267655179        1.40167226010546     
   7.31029119300288      -1.045160873794540E-002   5.20367091453631     
   7.30405057321450        7.77943985115074        1.39763728478087     
   3.39335709062148        7.76257302410074        5.33801263029978     
   3.41736201314024        3.88012819934043        1.35793125159188     
   7.29615478522448        3.85034416959746        5.27946265292596     
   7.38281850182946        3.87030955692404        1.25438812062670     
   3.36506856545856        3.94241088289631        5.28705115401428     
   3.17532754160910       0.142834865333303        3.22019902195896     
   7.16468908226399        7.59406281732215        7.29238615570204     
   7.54050559892791       5.644117155004086E-003   3.14202841988612     
   3.54923158838089        7.54499656332713        7.34058309527489     
   5.41503704849023       0.123070446824910        1.41916004631225     
   1.38592655366166       0.335692714825184        5.20808716753356     
   1.50826229600396        7.59854624294092        1.25983947445372     
   5.39564952730216        7.41274903377709        5.25435354935773     
   7.00981796145841        3.61983093767829        3.27240416812296     
   3.30634866287230        4.26406779630568        7.27306607864724     
   3.63030950328597        3.60899538474044        3.27134548591549     
   7.62172688371120        4.00564391514390        7.14632209715085     
   1.50500301662113        4.16042667605459        1.54087213549429     
   5.34873520422706        4.39668714085896        5.40588493640997     
   5.40822145786432        3.61468503747472       0.994665274538694     
   1.39107455856495        3.56659259080692        5.00742835751610     
   7.70017958350914        1.97209450550526       0.952609543348719     
   3.72414831426053        1.92293316680626        5.42006070917273     
   7.06832707617094        5.79086424042272        1.51842299436987     
   3.03173735374961        5.86047395383834        5.01903710483991     
   3.56211175623725        5.81946038392441        1.67515623437222     
   7.50093558564843        5.84537861129169        5.14178538263539     
   6.89593304755331        1.91636852597035        5.28921940900499     
   3.23006042923054        1.96957374489623        1.06012684619369     
==================================================
     Total energy (eV)
--------------------------------------------------
  -279.172625608746     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.251523925636393      -0.222343359859528       0.328249111975586     
 -0.415562203643487       0.484836141404630      -0.450864006651010     
  9.783331733633895E-002  0.432572749325524      -0.334031979267017     
 -0.209419562385132       0.156369228574295      -0.157394572429561     
  0.320971787250215      -0.396794494242759      -0.306500970649467     
 -0.224718942818461       7.401448543558890E-002 -0.212076759113779     
  0.191028519446287      -0.526581827825541      -0.742551584467030     
 -0.387572916532176      -0.212764509095531       0.262413042059457     
  0.915824670262289       0.848661012872542        1.38143099364417     
 -0.839849979784889      -0.565077262729318       -1.44789751806549     
   1.45277055854486       8.376722821634261E-002 -0.236280440543048     
  0.500560510718865       0.288806190697477       1.385913193560545E-002
  0.506921159528923       0.361830377200529      -0.478560340164685     
 -0.633070686943216       0.626841421841326       -1.34005659771744     
 -0.760763880528345      -0.296407540730384       0.725012243504414     
  0.716979375306108      -0.713611733924228      -0.524484025815447     
  0.318825354032806       0.426334254206342      -0.493780851005341     
  0.148488036794050       0.106545822841128       0.384801964743995     
 -0.437709285724135       0.869878581056291       0.710948438494575     
  1.555367141541627E-002  1.610782263025217E-004 -0.712915990878587     
  -1.16765302977124       0.350549362910938      -0.182705652345451     
   1.11378911095710      -8.583512018175002E-002  0.635367955453388     
  -1.10911269962021      -0.245576028194672      -0.393450631618443     
  -1.11028955437289       0.458824764690063      -0.225248846289740     
  0.572110020559942       0.429142700056924      -0.437594543398216     
 -0.341074173909934      -0.500557604214191      -0.607258566030568     
 -9.528932119621782E-002  0.145162998179908       0.736106094193709     
  4.340508049200147E-002  0.163102199116967       0.907729842865770     
 -0.353509598207057      -2.132613269579432E-002  0.174139111693123     
 -0.325839203246640       -1.33765180422383       0.466864244070788     
 -6.150384273947469E-002  0.261609640542293       0.442771903671597     
  0.677177290947241       0.402150832797129       0.695380031813391     
 -0.659149581025710      -0.952605471412492       0.664668326354752     
 -0.218206751395790       0.403265238423028       0.121384860230708     
  0.144795504713039       0.318726235664525      -4.385217990239189E-002
  0.103979929482856      -0.324358474807571       0.557256118705543     
  0.391664295735523      -0.133369920923118      -8.409056651044626E-002
  0.750083203784029      -0.492158739184465       7.755397788917150E-002
  0.359001353653824       0.123005470473679       3.833141141603114E-002
  0.249297004710636      -0.784121641098056       9.034611340865856E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   8.55477342435290        5.68828443917531        11.5883942982680     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.380452034550175       -7.20463226725466        8.17011302406569     
**************************************************
     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
--------------------------------------------------
  9.940235982204162E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.81141182206461      -8.260683808458140E-003 -3.071473945735516E-002
 -6.021400849548156E-012   7.80119593788089       0.173524213749650     
  1.054484105961389E-012  3.285626191749730E-012   7.85895078834477     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.35135738522777        1.84568910791098        3.20988413270986     
   1.64132452438674        1.85540340701964        7.15943232939532     
   5.35552619916924        5.71009094272779        3.41580871176390     
   1.49440451038936        5.88090767432745        7.26346525755340     
   1.33545655200652        5.99739195889662        3.30646403641577     
   5.40438740964809        5.79411601072871        7.39857608928344     
   1.39958778574993        2.02573583852429        3.24053918099759     
   5.43880397324486        1.86593428403729        7.19139486986012     
   3.39739730438473        7.73803852843593        1.39165932698650     
   7.31215274456381       1.963467019850814E-003   5.20520774933819     
   7.31652448255052        7.77318257351428        1.38844709705769     
   3.38204690928230        7.76700644922326        5.33930434606323     
   3.41907059930029        3.88673595093754        1.34699270625421     
   7.30319661146575        3.84788317511349        5.27779922540470     
   7.37956530143441        3.87083354276154        1.24957692554324     
   3.36359934722056        3.94298796613738        5.26980479406756     
   3.15026944646841       0.141280302787563        3.22853738197427     
   7.18103959726798        7.58956674101160        7.27606858153580     
   7.51103228376216       3.139440933908044E-002   3.15685406769310     
   3.53790716031797        7.52715627434939        7.32332253956167     
   5.40673281008102       0.130255299136210        1.40412061732123     
   1.39770667368680       0.366576121396137        5.20246556010054     
   1.52651034023586        7.58821691809007        1.24371087063508     
   5.40588096077986        7.41206263888903        5.28298901709580     
   7.01762630508719        3.61214365216708        3.27561097298906     
   3.28548801979487        4.28643317093317        7.28831869676499     
   3.62480670281485        3.59488133968415        3.28358700200959     
   7.63430211131449        4.00195489076940        7.11132938031825     
   1.48721592224469        4.14999220111796        1.48879764314913     
   5.33161330082940        4.40018533578917        5.41947634616137     
   5.43112975307960        3.63458593439804       0.974424105192016     
   1.42122132271798        3.58147267051875        5.05838653715517     
   7.71222142705052        1.95548508252679       0.969906215840215     
   3.71868777740925        1.92717310341053        5.42906216819655     
   7.09552248876004        5.82102231160420        1.50741094418263     
   3.01044290341255        5.87051532706089        5.01935539997039     
   3.57625248056988        5.83152590391173        1.68578792468839     
   7.50601887439268        5.84256297482840        5.14929372534173     
   6.88413197720342        1.91102893697647        5.29320310964717     
   3.18391250102839        1.94855652998973        1.05723013642000     
==================================================
     Total energy (eV)
--------------------------------------------------
  -279.133785037651     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.257582312009242      -0.219395371382007       0.335824371870878     
 -0.567699510852608       0.583121396825764      -0.512497069451933     
  0.210795591642406       0.391156827960631      -0.206382848535639     
 -0.375920848258108       7.931573361752725E-002 -0.222655797112567     
  0.264247115133453      -0.439731902666474      -0.290846505171998     
 -0.140442478707562       9.067259390799681E-002 -0.166723519515433     
  0.224969297465322      -0.370234653061578      -0.597157372140442     
 -0.385786785077725      -0.245057986516757       0.307575830356664     
   1.15084817823096       0.788589112798317        1.37348391340667     
 -0.632865951860836      -0.838634553370714       -1.43710335036013     
   1.12301472228279       0.428486335069784      -0.214831636556726     
  0.689591486604947       0.341286551841330      -0.158280126078292     
  0.336784634695675       0.117104371975911      -0.238662422023141     
 -0.741850194053463       0.776085026026969       -1.57243911602494     
 -0.577789270645562      -0.259254872354888       0.418358435793896     
  0.798820859459893      -0.554449320835776       4.459600558017982E-002
  0.447035069324015       0.454850956353390      -0.618456370019555     
  0.173465399767261       0.157803834066876       0.591125660517075     
 -0.315970630519952       0.758490694136463       0.505844529754885     
  2.089593544206607E-002  7.059422224681731E-002 -0.477350935076189     
 -0.831673948616494       0.356392180312512      -0.182286602115880     
  0.803420031281796      -0.201358151275346       0.616876865692379     
  -1.57876463867286      -0.273649665850226      -0.285210296272235     
  -1.34499278371015       0.433449812021511      -0.374945582833177     
  0.564479209182724       0.502088196857390      -0.572220424733075     
 -8.842377114221819E-002 -0.645871462420035      -0.944931009910315     
 -0.114144295183041       0.235778229151445       0.377590676182475     
 -4.266727414411516E-002  8.420842385104516E-002   1.72349316302279     
  8.623183611399524E-002  0.124768725314383       0.470415990152039     
 -0.136955205325842       -1.35325241912278       0.250890762075830     
 -0.477027194165542       0.167301829380870       0.531679989074075     
  0.295887126340024       9.453736963075123E-002  0.223368459009078     
 -0.745362855903278      -0.663239175146463       0.561961531066690     
 -0.149430413586165       0.345275893576404       0.124580297922781     
  1.172678556581387E-002 -0.215253833531618       2.655339628204413E-002
  0.205025302347876      -0.389262241095939       0.520779109628152     
  0.303259211928666      -0.401492159153858      -0.108871919460450     
  0.749835506538221      -0.307385468764524      -5.862308065217316E-002
  0.424996182850430       0.262855242500398      -2.212058023693376E-002
  0.620734243660628      -0.260607810049922       0.269903885677170     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   10.8878492574131        5.48572458578205        12.6951824209490     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.141751531596195       -7.85105714364156        10.8177450265766     
**************************************************
     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
--------------------------------------------------
  1.001502708830789E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.87568826748077      -8.968466119463370E-002 -5.546306922763779E-003
 -6.096688242774103E-012   7.83941666777257      -0.133865269093326     
  1.067218222265844E-012  3.342194817687123E-012   7.92904376786722     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.43277127522045        1.86879238063170        3.48875944703480     
   1.36055535838608        2.13363695082879        7.13924183938500     
   5.45121510316485        5.70206984215257        3.24796263747707     
   1.41392957065257        5.89770708167441        7.01174010982272     
   1.65305172213542        5.91504345094150        3.18822138747203     
   5.34794802603399        5.82730604357110        7.19551077388346     
   1.50183677757509        1.91829761143651        3.12106085424674     
   5.43556197761673        1.90340179153055        7.32891503319816     
   3.37685946338184      -4.511745645748824E-003   1.27136633793614     
   7.45502742863861        7.75216448803495        5.15657395288794     
   7.40000238709731      -3.470164537847318E-002   1.29902702626064     
   3.49197184921491        7.77037676237636        5.14633768384290     
   3.46503277963115        3.90862539600603        1.28585208399983     
   7.35540369419857        3.83503102425847        5.20815521758410     
   7.38130447757474        3.88923227667259        1.25220287291133     
   3.47418794283130        3.87349288408864        5.24815146988384     
   3.15700937566242       0.151935100918136        3.25013432100598     
   7.18823819984222        7.70019928631553        7.13469257619835     
   7.58477390147859       0.197877691467568        3.36088189329806     
   3.72824503502761        7.60700657301512        7.09965663602509     
   5.25268911353443       0.317212732012007        1.54394357821349     
   1.55013769086861       0.234774219892720        5.55419634270021     
   1.37334864232132        7.47327029915948       0.853444651310724     
   5.48365278119980        7.50129160633218        4.95816747073331     
   7.35270398568580        3.55868767278215        3.21249568890560     
   3.35641221221780        4.15768140713459        7.30176797113665     
   3.60997093444782        3.57338335221244        3.27361312460153     
   7.50967862263253        4.07144314813405        7.24770963399368     
   1.45562050774873        4.20356763827409        1.54818839552110     
   5.44963592772970        4.01705133586442        5.46415999729037     
   5.35752820010129        3.80420027724493        1.05764204377772     
   1.50501108065394        3.66919308499653        5.00643610849050     
   7.54119552862784        1.92837528859481        1.07507403157620     
   3.65934229928337        1.91704327032767        5.53424402030157     
   7.04977793589483        5.82151828932141        1.40909506938117     
   3.25669268437320        5.81118318204791        4.95158389911112     
   3.66322468055439        5.82640370442148        1.63610736048385     
   7.58916109115502        5.73991537139465        4.82622413309863     
   7.16378652852854        1.89499439843042        5.54526434035643     
   3.12125999716227        1.92763370773904        1.08245041571453     
==================================================
     Total energy (eV)
--------------------------------------------------
  -278.973092440239     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  9.664431649567572E-002 -0.395808810480921      -0.212926315377183     
  0.451161416055117      -0.235651262807526      -1.036609039143724E-002
  0.188522022385810       9.973305842935795E-002  0.234101161478364     
  0.272978720252872      -9.326072114087364E-002 -0.226915075095805     
 -0.975592997804895       0.144994559932549      -0.213644070038752     
  0.569263448215344      -0.139839500965378       0.388038984866684     
 -9.468527240145221E-002  0.984312514957919       0.307833207665032     
 -0.212917342120892      -0.236761456382803       0.165430684005832     
  0.310332755848632      -0.621256863182955       0.471292850329112     
 -0.573212852522925       0.103935457541673      -7.160614359655176E-002
  -1.43021380944416      -0.589970918640479       0.662773280806141     
 -0.157524367037165       0.852709685153228      -7.072141024356618E-002
  -1.15340665013002      -0.279203830347176       0.670996085886899     
   1.38639625557803      -0.210705164974580      -0.368564309421361     
 -0.159554797009882       8.379872971215604E-002  0.985440632916105     
 -0.393732539981687      -0.561186829744829      -1.117166500850339E-002
  0.154765111257772      -3.112286806744256E-003  0.535912166216279     
 -0.297763896146080      -0.652851422915813      -4.491194911063295E-002
  9.408738128290687E-003 -0.290355423899374      -0.942606274364013     
 -0.347393636477627      -0.118703327298711       0.369445545681891     
   1.41906249890689      -0.209228962052574      -0.197383793389910     
 -0.358575742137569      -0.501344661150115      -0.166251453576759     
   1.18490156384861       0.648533409913494       0.821352349929447     
 -0.433796493205930       0.229473088858202      -0.112839355766764     
 -0.958200816752468       3.076641190123075E-002  0.473836208198436     
 -0.681122125734193       0.215065980363258       -1.12070513074872     
  0.329183474329196       0.201098388787043      -4.557964951383689E-003
  0.324481910872317       0.181109007430969      -0.933248940103186     
  0.330295641464678      -0.560425608812275      -0.930434850339941     
 -0.559272210540750       0.239321699867748      -0.376084921424662     
   1.06587070429795      -0.558339094189230       0.151111232341301     
 -0.257867590022401       8.107130732605895E-002  0.585216228546789     
  0.336615997191622      -0.268477236603886      -0.127827800930425     
  0.263072778391288      -0.106341224518099      -9.872689706527120E-002
  0.233200079149435       0.765145878218777      -0.148381463004891     
  0.317471480902527       0.196032006749033       0.450469943726540     
 -0.226384028681230       0.653365050882163      -0.910462762680435     
  0.237582845367650       0.908307004962621       0.644210907662352     
  6.627000590045931E-002 -0.294480703045518      -0.240601395990526     
 -0.281488512749923       0.316290107348494      -0.374589679403663     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -20.0343511881949       -22.9076118575078       -40.0079401508893     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.10454031118001        15.4925437121166       0.395919279723959     
**************************************************
     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
--------------------------------------------------
  1.001502708830789E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.87421527427995      -9.596283900368394E-002 -3.861771284039768E-003
 -6.096773484627772E-012   7.83974790734120      -0.132969422331778     
  1.063490494695149E-012  3.337893254537312E-012   7.92386613711003     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.43724586689417        1.86355829694095        3.49647116451893     
   1.36404806271874        2.13013636970429        7.13129116745021     
   5.45215968021594        5.69492023559858        3.24862406005120     
   1.41205073997608        5.90808264811502        7.01402725213078     
   1.65574431544246        5.91436921967681        3.19248080626694     
   5.35706792106566        5.81226246728022        7.19894380732026     
   1.50804241419508        1.91498413141395        3.12368266749529     
   5.43640181299819        1.89762655702371        7.32810183118675     
   3.37108470578049      -1.549585194420208E-002   1.27576368616336     
   7.46617067305561      -8.693649682977227E-002   5.28622315846516     
   7.40492213764543      -4.042562169550774E-002   1.30634998075943     
   3.48866688059418        7.78185198750737        5.14697103566872     
   3.45622562974471        3.90874157056284        1.28279826720994     
   7.35951912792832        3.83678774314818        5.19658905793478     
   7.38345076186861        3.88486284427864        1.25159850821595     
   3.46122248241502        3.86798034889815        5.25385225999855     
   3.14049221986903       0.141931562691893        3.24314529632883     
   7.16715265626296        7.70417419382747        7.13662170175726     
   7.58226995972211       0.224968980753993        3.36993558285176     
   3.73287741404704        7.59858301561691        7.10155414899188     
   5.24241658959017       0.309222934004116        1.53523404336657     
   1.53799346978155       0.247800320257725        5.56593227516531     
   1.37089871927290        7.47970644292859       0.843758353123331     
   5.47329269811091        7.46030712453368        4.93039619989974     
   7.35886065583820        3.59733041688726        3.22092225604705     
   3.35498366077364        4.16461703654929        7.29926513899616     
   3.57820446122846        3.56467688355188        3.24995951453248     
   7.49397798577823        4.07919076447329        7.26932258696172     
   1.47148954049050        4.19314352085647        1.52861177714054     
   5.47220203941211        3.98274519730249        5.45678588581549     
   5.34431606833081        3.82005497206747        1.05616903215533     
   1.46849961020389        3.63515655549726        5.02002502072653     
   7.55632637718311        1.92536147366008        1.05615708993096     
   3.64084457715956        1.91348740660434        5.55545343639007     
   7.04425003076160        5.79856208120723        1.42795262432530     
   3.28227021303577        5.81836706261178        4.97603903604429     
   3.65255833760621        5.81553264329728        1.63184094021381     
   7.59305925831334        5.75284961678926        4.84387985324034     
   7.17126158541626        1.89128939759196        5.56401479003336     
   3.09644741298661        1.93254926468857        1.07542285320122     
==================================================
     Total energy (eV)
--------------------------------------------------
  -278.870960682227     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  5.463992140880989E-002 -0.340903337233541      -0.214631363822647     
  0.419148812292689      -0.164508012869291       7.018581934919108E-002
  9.003252234912155E-002  1.092477159134376E-002  0.220385716671046     
  0.299078705553599      -0.193391191072037      -0.276741327969353     
 -0.903019059962234       1.460445417128858E-003 -0.184964816892231     
  0.494962408425267      -9.027717442984555E-002  0.275644683734933     
 -8.934697953980104E-002   1.07648764182926       0.232168339671713     
 -0.201492933164314      -0.215310708682048       0.205291772280547     
  0.315462845778807      -0.353907011589657       0.227171886007320     
  -1.06361120089980       0.103877777828614       0.188295864304989     
  -1.60672429746360      -0.520186652964715       0.501743604215659     
 -9.970027352344105E-002  0.528661365254958       4.525593645168740E-002
  -1.11299674549892      -0.475956401831518       0.569901557051592     
   1.39711754713663      -0.333006196341489       6.710288243186366E-003
 -0.132421459305374      -2.860881506012732E-002   1.15253543159024     
 -0.203340788154858      -0.448561899456923      -0.177107558495761     
  0.174478856948519       1.784982056262536E-002  0.682687187986840     
 -0.223995507083590      -0.727776288303832      -8.930895316706233E-002
 -1.597539058276781E-002 -0.396535852186299       -1.05462309037183     
 -0.370967658069499      -8.699930745020468E-002  0.295160531773845     
   1.47630280315866      -0.141357588644063      -5.584667428811532E-002
 -0.121709942665335      -0.612420238025813      -0.253946321918571     
   1.22997420036757       0.590269914607938       0.888393281155846     
 -0.248033264525967       0.581182095607028       4.796224632186225E-002
 -0.975075923768321      -0.196848706437926       0.297421072018966     
 -0.679423613971299       0.204686162642956       -1.18481323061854     
  0.413345668790732       0.190596007397918       0.388018672855418     
  0.375223700019672       0.200811218122196       -1.36296213365017     
  2.823195639589435E-003 -0.385161750481860      -0.776913268605855     
  -1.09386360100913       0.321231178819947      -0.361839109518630     
   1.25042014060593      -0.689265631257487       0.179738689362296     
  0.234860469567244       0.291400074425718       0.557906735718813     
  0.201281412881926      -0.326453612173255       8.268430705682601E-002
  0.315158190983594      -2.072974037506939E-003 -0.228852262064745     
  0.359561831238504        1.15807958992269      -0.189113881042855     
  3.063150944077682E-002 -1.677967623874933E-002  0.233963172054871     
 -0.188416458692672       0.852247771020058      -0.800705136632806     
  0.327053887286074       0.838628708909051       0.548939892815529     
 -1.484733845437074E-002 -0.305075981040728      -0.354395414674846     
 -0.119399972510084       7.640588655900940E-002 -0.324995609407037     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -17.8685032285287       -21.1713094560989       -35.2141699905582     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.26122095409480        15.7389494714518       -1.24105526139196     
**************************************************
     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
--------------------------------------------------
  1.001502708830789E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.87223249143392      -0.101114395215834      -1.339098658199613E-003
 -6.093512599765165E-012   7.83918132333868      -0.130907407433935     
  1.064197505277362E-012  3.334480332231884E-012   7.91785483297946     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.44151564053765        1.85783537533611        3.50343325473910     
   1.36966945132818        2.12521853546174        7.12376911027598     
   5.45226658977559        5.68801948268589        3.25123417214432     
   1.41215119088156        5.91676744938026        7.01520153727307     
   1.65531281126026        5.91279107660800        3.19705504791200     
   5.36671940158252        5.79698757245967        7.20423603771850     
   1.51400758960616        1.91462362472806        3.12738761614731     
   5.43609310956006        1.89252965128996        7.32743471035449     
   3.36614377986411      -2.644813530022987E-002   1.28109341514850     
   7.47434847439319      -8.493056830350627E-002   5.28241456438774     
   7.40675512996439      -4.609138778650784E-002   1.31471820351491     
   3.48433822305062      -4.399596006379587E-002   5.27983075710386     
   3.44451458450646        3.90759668466095        1.28204324629708     
   7.36734276992114        3.83791163346892        5.18597254774537     
   7.38401592817575        3.88016722263977        1.25513481709277     
   3.44709985766026        3.86105381903116        5.25916061819373     
   3.12733664234537       0.128376900452077        3.24731683889905     
   7.14347593248625        7.70047097332941        7.13658972004548     
   7.57806097614368       0.246789382634816        3.36527325787774     
   3.73208816817647        7.58781596429184        7.11060476712375     
   5.24935607336444       0.300480507054040        1.52717436178620     
   1.52668728346640       0.252862834948153        5.57504952903451     
   1.38491581516638        7.49369593661980       0.851328949426550     
   5.46025835207557        7.42793481591809        4.90302452741606     
   7.34989733440324        3.63252830912488        3.23376584856496     
   3.34437154236837        4.17510840102811        7.28134680034371     
   3.55084564730094        3.55897439638507        3.23390036459102     
   7.48435324388728        4.09239850498655        7.27323758971318     
   1.48706334726277        4.17261791249617        1.49839627768556     
   5.47582860936008        3.95277599006808        5.44523058549221     
   5.34981718703294        3.82548274482496        1.05584397928028     
   1.43777066296163        3.60304151719377        5.04023437799736     
   7.57482021234680        1.91896558234819        1.04042290167181     
   3.62548403402676        1.90923940349168        5.57355771658393     
   7.04678631034473        5.78996192989200        1.44645274994138     
   3.31200908326101        5.82605124048775        5.00333068006370     
   3.64065451593137        5.81940810703564        1.61519055670849     
   7.60158102911009        5.77465260790530        4.87074006897648     
   7.17582408344613        1.88371563963797        5.57680036988650     
   3.06993409934712        1.93856882410084        1.06212545001676     
==================================================
     Total energy (eV)
--------------------------------------------------
  -278.930312709759     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  1.504626909237820E-002 -0.295305495619678      -0.226314118791791     
  0.370356403120427      -8.897219120769607E-002  0.167711982113173     
 -2.543019123909530E-002 -8.193707772380625E-002  0.166024915651962     
  0.326080389354370      -0.226536840834483      -0.247662356782741     
 -0.796654560888910      -0.125910206301003      -0.187322716038774     
  0.396847402631488      -5.654473692204109E-002  0.157857061130281     
 -8.795594236930838E-002   1.08965346004219       0.136705105797986     
 -0.184273139395506      -0.194493543794723       0.242907208109980     
  0.505134172447537      -3.177043327000327E-002  7.210608915676971E-002
  -1.48365735905225       0.145822995013808       0.307242049923325     
  -1.61681224285229      -0.416835507930706       0.304845546413842     
 -1.339848875810101E-002  0.111679315969563       0.191229796950296     
 -0.782549390977168      -0.548392161919584       0.213370811834433     
   1.02870860002632      -0.343560731466821       0.498789912415709     
 -7.148004202908234E-002 -0.117729694191906        1.02079185609020     
 -1.814133275257529E-002 -0.280563127543393      -0.294805415943622     
  0.193685147768237       0.101643691186049       0.707235757417933     
 -9.591365418418135E-002 -0.759957959500275      -8.612243924904410E-002
 -2.176238334295850E-002 -0.478379756842433      -0.954757874339353     
 -0.364538545124380      -2.587249228618380E-002  0.143953953291754     
   1.30991921458437      -8.978801931005033E-002  5.482011306188456E-002
  6.463961913500552E-002 -0.657865655561168      -0.314908464595704     
  0.984080093570728       0.471475640199584       0.845843135192702     
 -4.680517757859847E-002  0.930025483102916       0.226966337612539     
 -0.870895097899829      -0.364928137164672      -1.952107665564754E-002
 -0.599882424157973       0.122688979756179      -0.943939771980800     
  0.469560700619611       0.193728883423907       0.643185858301487     
  0.385507843633149       0.168099665236379       -1.41968008921997     
 -0.323914337252958      -0.137607791859154      -0.509656053518116     
  -1.22996822590605       0.385431984676141      -0.346871799924345     
  0.998694871042380      -0.727942413112487       0.228786207278021     
  0.704723301063243       0.476916454014060       0.424730235465713     
  5.988246355183056E-002 -0.270793887798043       0.260434060283560     
  0.333052409634511       8.461373244565393E-002 -0.332017711183902     
  0.464995442283601        1.27736457387673      -0.213046575059304     
 -0.284358467663856      -0.195627974125413      -1.686747862548233E-002
 -0.104299398687875       0.788389498651311      -0.627658815520661     
  0.377731830578091       0.481983109140091       0.404214923478138     
 -7.903589783702011E-002 -0.170937963493543      -0.480839674747614     
  0.119847786729023      -0.142772515722092      -0.197102586701633     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -17.3531948994455       -20.0712786216080       -32.5587047344426     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.12430527447575        16.2767170981507       -2.43499060047101     
**************************************************
     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
--------------------------------------------------
  1.001502708830789E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.92215897563840      -6.949164364306408E-002  6.270842038407563E-002
 -5.915122047732989E-012   7.84830597746701       6.699370794792568E-002
  9.000595511279853E-013  2.729651648644007E-012   7.80486579755756     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.37048003011532        1.88585950957353        3.38789620493771     
   1.51562930267681        2.04264277773297        7.20964275736165     
   5.39817407127055        5.79642059224620        3.45101295380153     
   1.57391527353350        6.00789518323350        7.25969892381645     
   1.34439702728456        6.01364647203425        3.24981690056751     
   5.49090236512173        5.77738567160397        7.48952771780615     
   1.44903643087578        2.08071550834359        3.21524157590328     
   5.47116858233696        1.65400754543133        7.32444828490760     
   3.50886676412377      -2.513987623255899E-002   1.42841631247418     
   7.43688345008581        7.77451221694049        5.42463055741565     
   7.50906813423674        7.76704059089248        1.52729733376109     
   3.50408897728721       1.716746654684660E-002   5.25656244442932     
   3.53216475277386        3.92698853203595        1.39344406131718     
   7.44122173277820        3.87031836150139        5.36959799215090     
   7.51746879954681        3.84081343048628        1.44490532001520     
   3.46120085892494        3.96087545781301        5.29220958583815     
   3.14909153352796       0.250272595838700        3.33425560385676     
   7.24912818865345        7.42409646989189        7.38861127813063     
   7.61440386892546       0.258572343493367        3.38112528036193     
   3.62645217269882        7.65219659158878        7.29609849718303     
   5.54002747029220       0.158672298609973        1.61324577898150     
   1.45206191459667       0.135532919168425        5.46284549280341     
   1.52995493043420        7.66171175024847        1.30295465314347     
   5.43066029323127        7.59724341554329        5.09183986408751     
   7.10873290100208        3.61393564470681        3.41398184362051     
   3.29107374931959        4.37015872853701        7.15112724642997     
   3.83329602428679        3.70915121245493        3.33166990887318     
   7.74179466299323        4.24781562657057        7.33578340542327     
   1.55826909201456        4.07385773733371        1.64077598563707     
   5.42539053435268        3.87915029410545        5.56077457348360     
   5.56352398261700        3.63259268992013        1.07231417914968     
   1.46583275849369        3.78294283413829        5.00265442300314     
   7.72559617282741        1.86805530600950        1.19826782302212     
   3.70717457131552        1.97990699090973        5.56369787256234     
   7.24187776401687        5.83785763668818        1.75500982482657     
   3.16553054547118        5.91870519429153        4.90188504359895     
   3.52847973703129        5.92064706983331        1.80816637719779     
   7.56779081152109        5.86809685569906        4.94518516602884     
   7.24429957857673        1.88057262577849        5.57557425163670     
   3.32040558825715        1.97011340946828        1.17971391442721     
==================================================
     Total energy (eV)
--------------------------------------------------
  -279.121379760443     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.509159424011750      -0.180169840202701       0.359088360490014     
  0.326258703052882       2.359913030093758E-002 -0.494394606590235     
  0.249784750619798      -0.381751190236623       0.183482368535966     
 -0.224308714400278       0.303036876816126      -0.398052454898690     
  0.894832161772813      -0.144512865858751       0.266368939772120     
 -0.140731681659678      -0.489601734643367      -0.409625963535934     
  0.172124299487781      -0.235041579985613       0.220367003495981     
  2.571108132238121E-002  0.699410533910766      -4.646930957854434E-002
 -0.291978276924361       0.772689986345567      -0.285961475297503     
 -6.849289780426129E-002  0.138704868783554      -0.975789499089989     
 -0.777744790840929       0.400176201902705      -7.203102363802828E-002
  -1.36868127683376      -0.565425457829175      -0.167585792043415     
  8.387443169819793E-002  0.163809300902479      -0.140876637730306     
 -0.645816143844903       0.204581935308185      -0.375313449677517     
 -0.984074672103546       0.355377145965388       0.280185071820688     
  0.256730204931034      -3.908135934218773E-002 -0.856154209658605     
  0.578719717070395       0.383166425878043       0.212970728390401     
  0.185899370493659       0.518668887147988      -0.603666247785759     
  0.102448940745284      -3.158539740922101E-002  0.323546382197313     
  0.497892986417714      -0.450347980971069       0.165719391084950     
 -0.839766971352980      -0.290004173465886      -0.117026672940517     
  0.554652120644101       0.332317156755449       0.451272453363145     
  2.302672434027671E-002  6.298091003437861E-002 -0.331469622867744     
  0.150242390450077       0.307194916187987       0.508747367150062     
  0.582742658686229       8.650107648023850E-002 -0.312041748587096     
  3.053050991875639E-002 -0.719136606609625        1.45098379601438     
 -0.526564773816911      -3.406591368870558E-002  9.466682132830379E-002
 -7.848755620739438E-002 -0.560455306898346      -0.681549505694892     
 -0.144829918281389       5.889398970956381E-002 -5.662780933961802E-002
  0.599720199639193        1.03520453047377       0.260005002061008     
 -0.646339934287371       0.374414977433696       0.320741604330669     
  0.300147541686195      -0.164766983339497       0.265196824342091     
 -8.691377167247857E-002  0.474805703350188      -0.227170513483969     
 -0.528479066055914      -0.198639943061174      -5.535970408298292E-002
 -9.995819318777802E-003 -0.646979221069356      -0.114207578082740     
  0.748503762150157      -0.215302129487145       0.795414792429421     
  0.704158377377821      -0.811583308504593      -0.728864010523133     
 -0.564672445840553      -0.770021880133668        1.07365941573336     
  0.255636123007522       0.241141575992694       0.469079148889430     
  9.263463513682767E-002 -1.574132696542254E-002 -0.246751892479494     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -26.8188735443447       -17.5958397778115       -11.6296592442947     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.03034340306624       -3.08498131787062       -8.16972444584139     
**************************************************
     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
--------------------------------------------------
  1.001502708830789E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93232565385004      -6.981445061105556E-003  8.368430567172068E-002
 -5.880619952710132E-012   7.83655527655856       0.112419440919884     
  8.587354489478773E-013  2.415452695811451E-012   7.81154104133196     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.39007829310861        1.94151038559146        3.43016713787180     
   1.52913669870872        2.08488895534074        7.20593452780453     
   5.47114846556252        5.90191553947520        3.53765375378245     
   1.57779965560310        5.96746432383399        7.28601559966291     
   1.34419230267430        6.06980515253801        3.38982288518675     
   5.48875736163260        5.86859807631521        7.53628404954831     
   1.45792989417577        2.03706735749791        3.28446793839741     
   5.46827418341938        1.69522441007016        7.33155909060919     
   3.40596739816786       3.178455258170871E-002   1.37561823071384     
   7.48636989693803        7.79064049878424        5.47322082807471     
   7.47103230412112       3.584572827582259E-003   1.47870286145372     
   3.46256496502534       2.786790591484467E-002   5.22325822414550     
   3.52944986495346        3.94808752503877        1.45884212241994     
   7.47648078468773        3.88292053497815        5.43332347136308     
   7.57023099559606        3.91540756216664        1.48108720132028     
   3.44319984572226        3.93676251136062        5.36833202235752     
   3.16288407239006       0.272817423307132        3.29338811747717     
   7.33121442838915        7.60872555190259        7.43153468192043     
   7.62238715608362       0.256490449512684        3.45969464585304     
   3.77261227788896        7.64617329782896        7.35182075206257     
   5.39933166894829        7.81611905298275        1.69403092634766     
   1.55017324498705       0.159930403809737        5.65069166799003     
   1.46235871730885        7.72214149966235        1.27741729511017     
   5.49274641040681       3.608996606331851E-002   5.08182911970812     
   7.19215312585564        3.71819155513083        3.45327960206330     
   3.33451976980809        4.24688498587778        7.40907239863051     
   3.58739850739065        3.70533792439495        3.44758909835843     
   7.74598019112364        4.15370296722574        7.37858386210387     
   1.56589486059296        4.17593600963645        1.76580861269724     
   5.48874102620892        4.16933919586741        5.69087802926768     
   5.54187273272643        3.71735256732075        1.16403041547762     
   1.49389492840098        3.63002538667381        5.16071515070291     
   7.79223378768787        1.96966428356216        1.25671654629006     
   3.50589679479357        1.98537706859463        5.60530091331063     
   7.38386850176227        5.83100699371224        1.88806772379787     
   3.35088164758228        5.88093974346473        5.12143940089641     
   3.75261280330936        5.87018299669504        1.67594104606200     
   7.60765388511311        5.79760734868649        5.32876923888753     
   7.41435079893742        1.95128514206285        5.71520412749084     
   3.41665186794026        2.00011698841876        1.17014542736335     
==================================================
     Total energy (eV)
--------------------------------------------------
  -279.080580073740     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.240848127843097       3.055238301856974E-002 -0.233820249829108     
  0.122689608743073      -0.237621051552100      -5.182466913521248E-003
 -3.970809305368527E-002 -0.383015138896369       7.092510735530422E-002
 -0.191573933900628       0.156614298898614      -1.758231648298506E-002
  0.885597974364164      -0.487845637929677       9.534895465788841E-002
  0.156456241761123      -0.389983485375959      -0.136106082403541     
 -1.447542160188645E-003  0.353799921529143       5.733319908072416E-002
  6.876474479362631E-002  0.678921377351924      -4.816012779654760E-002
   1.13950156144707      -0.538034074450401      -0.231099714092015     
 -0.127273123762753       0.980689152229697        1.15121903806033     
 -0.583080149742410      -6.381677792406144E-002 -0.503470561820094     
  0.331533786036147      -0.148704598173171        1.53624717679489     
  0.199893051608743      -7.485743441885455E-002  0.845637410445844     
 -0.792738512154823      -0.137971120121780       3.661824587803911E-002
  -1.55766797821630      -0.136979817138305       0.594161007903345     
   1.06320212933498       0.105784260764571       0.722076378867021     
  9.495297948331434E-002 -0.101233303011549       0.433590915417181     
 -0.455802550802078      -0.301929735761257       0.225946332045037     
  0.231824772370193      -3.320616163935899E-002 -0.727230213315256     
 -0.415139092465700      -0.129125812432124      -0.400237155392340     
  0.919868825138705       0.840864277325139       0.399016770212210     
 -0.555289072756603      -0.527336712311530      -0.837538207704027     
  0.465847058379473      -0.319079399265185       6.338273969695545E-002
 -0.283502556651443      -0.371382138009356      -5.115788369885630E-002
  6.541558035070104E-002 -0.348642184581053       0.247672806926477     
 -0.459582808822546      -0.131872173695242       -1.53480013338254     
  0.704959640764752      -0.313867789640737      -0.496491943624807     
  0.371112152993652       0.145191976068343       3.234170538784989E-002
  4.107103407884448E-003 -0.290498958289494      -0.347756636016535     
 -0.385953257820351      -0.583253491366379      -0.576344202620220     
  8.452303610686569E-002 -2.073619871171771E-002  0.467291119899233     
  7.104609154669853E-002  0.695377983229974       2.920673378654950E-002
 -0.553914739518094       5.287212888844129E-002  0.320312009308084     
  0.797469508129079       2.258141496198988E-002 -0.120587909601917     
 -0.357541676998021       0.708592217445303      -0.462458698690156     
 -0.321780395990671       0.395156905640401      -0.123561784293587     
 -0.445088839604380       0.370948263239993       0.343494053754910     
  0.291581031966698        1.10701257184810      -0.563576415143257     
 -0.428763065272965      -0.294315583257645      -0.297856933274414     
 -0.353894521162710      -0.275440069088059       3.979523828148915E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -35.6060627843061       -6.32058846114469       -2.54798656571819     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.316885281596498       -11.3600699215038       -10.2522773825613     
**************************************************
     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
--------------------------------------------------
  1.002867415055328E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93003292669175       2.028030360652588E-003  8.565681623489316E-002
 -5.879885123085469E-012   7.83469145606912       0.117766850633804     
  8.615294134382953E-013  2.413929137409470E-012   7.81348662478428     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.39342866564282        1.94955649407906        3.43299066907349     
   1.53334240277230        2.08773874577951        7.20485192255767     
   5.48301047475408        5.91267793070143        3.55107067856309     
   1.57484847763249        5.96649477796381        7.28825606226121     
   1.35379689192259        6.07472876144476        3.41333243987978     
   5.48635599293488        5.87619343123065        7.54102793789825     
   1.45854559932320        2.03183260434955        3.29587004485859     
   5.46712648439663        1.70795214369146        7.33079190917952     
   3.39883001906732       3.740920235502143E-002   1.36686191044908     
   7.49111298940280        7.80215358655285        5.47854442932044     
   7.46042918983048       1.522305431641282E-002   1.47389456650164     
   3.44817426671754       2.660807295565344E-002   5.22972973128338     
   3.52942895344604        3.95327466954186        1.47268409133054     
   7.46976706179884        3.88165493061934        5.43402025563338     
   7.55863208808768        3.93108009344529        1.48678431701980     
   3.44767196829371        3.93483898578026        5.37895812502402     
   3.18110883756807       0.286200010494694        3.27391948937652     
   7.32032254622488        7.62228333268769        7.45806473583817     
   7.63311962684611       0.257243301153808        3.45729001626597     
   3.79108230650483        7.61890463591931        7.34800693238196     
   5.36812303466921        7.82623843450657        1.70765159882814     
   1.55214214099099       0.136699522954652        5.64617224411586     
   1.43406788236753        7.72756329608431        1.26790385872386     
   5.48574403966933       6.422516994349318E-002   5.09381024794694     
   7.21371106273795        3.72608434818914        3.47838893900805     
   3.31892741014165        4.21019689882761        7.39811155737007     
   3.58075446605103        3.67657242857359        3.46566722392444     
   7.77522562369051        4.14644427186193        7.42245338762213     
   1.56818262189376        4.17387583982871        1.75878482451305     
   5.49500892845835        4.20972718624865        5.68043885605090     
   5.49906417614850        3.73297330057206        1.19860383850904     
   1.47757152868468        3.65268127520211        5.20565058400118     
   7.78412365068301        1.96639772480662        1.26702609610793     
   3.50517479572495        1.98915476517229        5.60588480338478     
   7.38935130192954        5.83868088834754        1.86572089224210     
   3.37220064672593        5.87895522789388        5.16957143575984     
   3.78532012637261        5.86721591771612        1.63991407713468     
   7.61012745715325        5.81953235968350        5.38203184776817     
   7.41851435731877        1.95831744359969        5.73044425256138     
   3.41640344291568        1.99510669706379        1.15916570723939     
==================================================
     Total energy (eV)
--------------------------------------------------
  -279.004764973928     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.213276422529504      -3.109259437647337E-002 -0.252213915960181     
  7.866347051984680E-002 -0.221126974484669       0.129752757237471     
 -8.790848353056945E-002 -0.322289279522992       6.227464071340815E-002
 -0.156774764052883       7.246169909054948E-003  4.130353647838005E-002
  0.767543777072365      -0.557636222160977       7.905493660503485E-003
  0.236161799546545      -0.425507072397121      -0.196102189296727     
  1.414196106984092E-002  0.492125365757648       4.835715307996032E-002
 -1.872113444600101E-003  0.611292076662293      -1.755797200031059E-002
   1.01531134660727      -0.601017322484440      -0.372227438467038     
 -0.410583541954204       0.970180510352972        1.40135812723362     
 -0.711097518743073      -0.129720342551116      -0.376521547003290     
  0.832192779957261      -4.111381533721253E-002   1.30249131487498     
 -4.930468758553922E-002 -0.268889404369386       0.385244908869896     
 -0.723555083828850       0.336633586299785       0.556617619805011     
  -1.31409644896228      -0.428503672126011       0.912483011334247     
  0.903506939303949       0.165467549098384       0.833045769896375     
 -5.454746040661401E-002 -0.223801363763001       0.786160607503612     
 -0.479504300754740      -0.255785979554624      -0.127647161894398     
  0.172606170408150      -7.684022200269729E-002 -0.663320748936264     
 -0.634376689356667       0.133302099764402      -0.295691222711162     
   1.24271346398261       0.854192786202638       0.392309400981105     
 -0.689790569981287      -0.366257486205742      -0.787583093695852     
  0.994633083995750      -0.370346514218010       0.129775742187798     
 -0.133808491750253      -0.415976759353396      -0.125960951802056     
 -2.984853299682641E-002 -0.307868582413301       5.139083818268265E-002
 -0.371676461344574      -5.173584300360834E-002  -1.07404660948862     
  0.620341274873939      -0.100053117607259      -0.704378232249574     
  0.102904796652849       0.106726020436653      -0.657069469556163     
 -0.145316058741448      -0.226742689886186      -0.169778134493023     
 -0.455144944623756      -0.785056570898312      -0.554297773531773     
  0.672520452916651      -0.108565976255426       0.363303175307694     
  0.469595688737107       0.550218621251456      -0.237130199572076     
 -0.612744827963705       0.303216023970796       0.332613114494485     
  0.733684394398453      -0.118250693902255      -9.093623890742229E-002
 -0.423936017326162       0.799937052320754      -0.209472173003050     
 -0.407068921496672       0.430302235010893      -0.415640839652262     
 -0.640970044813056       0.333826440586080       0.579658020231607     
  0.310217422805288       0.787450100647436      -0.690682399107670     
 -0.429591524718020      -0.314759905837812      -0.379314404928142     
 -0.399250376842253      -0.135582152367857       7.993818683996382E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -32.3711534814313       -2.21392513797390       -3.47495376490277     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.10841549895671       -11.9484307459456       -12.6688001935125     
**************************************************
     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
--------------------------------------------------
  1.002867415055328E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.92746117794663       9.735759849982250E-003  8.822696537431608E-002
 -5.876398754725340E-012   7.83254349740019       0.122858531029320     
  8.629125181249142E-013  2.413944493454218E-012   7.81628279180179     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.39729389552138        1.95613267095025        3.43528413323030     
   1.53793226457416        2.09001295716058        7.20511555035986     
   5.49343995179124        5.92259078909089        3.56456330957313     
   1.57178184823680        5.96564978449082        7.29117416406148     
   1.36613749692422        6.07842726880871        3.43589345433620     
   5.48424542106597        5.88022511537972        7.54694388100345     
   1.45816323882351        2.02718117834683        3.30746714952458     
   5.46625986441967        1.72199202980478        7.33140521159242     
   3.39385663227449       4.028585880870614E-002   1.35748830581202     
   7.49347076801815        7.81350549672917        5.48857867205095     
   7.44771224547308       2.534417359607128E-002   1.46834959676760     
   3.43548467426295       2.509080869352001E-002   5.24070832127580     
   3.52987205094642        3.95693841337476        1.48801099954933     
   7.46114943613961        3.88009067756029        5.43649913641886     
   7.54374791764640        3.94479552808390        1.49491026787242     
   3.45353159789197        3.93202878408392        5.39230665421849     
   3.19820008758691       0.296286421474559        3.26659685849005     
   7.29975687552969        7.62975223346054        7.48350590046312     
   7.64545653027271       0.257488509006941        3.44575254631347     
   3.80282527685396        7.59253909641045        7.33822205134412     
   5.35487092602230       1.577065515737754E-002   1.60547628422579     
   1.54447653027153       0.106738490425340        5.62990204438527     
   1.42178696772724        7.72540554658094        1.26201781096868     
   5.47540041392291       8.432754526058389E-002   5.10357762516199     
   7.23301120916305        3.72967346239660        3.50500617586863     
   3.29643121159842        4.17378915921987        7.37069218268454     
   3.58129101410897        3.64540577293639        3.47595290848974     
   7.80733713069447        4.14051043685159        7.45693781575674     
   1.56984484599761        4.16879240408302        1.74874241693880     
   5.49683404020349        4.23929181303013        5.66057075204174     
   5.46341917750377        3.74307437153470        1.23752298766847     
   1.46830568213174        3.68250677529757        5.24970813775947     
   7.76426616247088        1.96464137929451        1.28076690238162     
   3.51557555702006        1.98800592561108        5.60816454099792     
   7.38865045902685        5.85548725697819        1.84310915341782     
   3.38826914674503        5.88293957096384        5.21082005081811     
   3.81016356025118        5.86947377456865        1.61429916187550     
   7.61881540584118        5.85328242237766        5.42562650857410     
   7.41776353296962        1.96017512974701        5.74298873350558     
   3.41071473141667        1.98836433668636        1.14898920248229     
==================================================
     Total energy (eV)
--------------------------------------------------
  -278.955576615695     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.199902224455273      -0.103003548145637      -0.255395662657829     
  2.212826429131805E-002 -0.201249232411263       0.248878096310367     
 -0.131148367666045      -0.257440184359028       4.513035768565349E-002
 -0.129567349496681      -0.155310511569933       9.455114872403485E-002
  0.659364392752035      -0.612670242306374      -8.314298093800003E-002
  0.317044925777189      -0.492480561424531      -0.269193423390963     
  3.588508127687254E-002  0.603179601554508       1.814649281389284E-002
 -7.679995797991218E-002  0.544764793967564       2.395894626152707E-002
   1.02542369603155      -0.615512990182452      -0.332287387695262     
 -0.690985335056073       0.976648159431241        1.32287984997993     
 -0.627867937406377      -0.148430417495001      -0.220256057466807     
   1.23034414299831       4.915908961963859E-002  0.986617473762381     
 -0.408854729049115      -0.411912499598373      -0.152264595066492     
 -0.539282087534875       0.807983914152331       0.985574831010996     
  -1.03646421804781      -0.595184565473125        1.12628383000977     
  0.732468990534000       0.276013089782174       0.652371615660491     
 -0.173953941503039      -0.313323745414516       0.910460532776621     
 -0.459243640780372      -0.182989148407509      -0.434281933428593     
  8.781645320030240E-002 -0.133037724407967      -0.376131573613404     
 -0.801502762739881       0.376131787141945      -4.847456891806975E-002
   1.32263004335736       0.813043989026233       0.310940194363762     
 -0.693822825116046      -0.115968686454743      -0.638829643193451     
   1.16138492292169      -0.357993547563476       0.152347413722103     
  5.452494691835850E-002 -0.445439876100315      -0.180811628037610     
 -0.103910802888202      -0.238732946236676      -0.245864517580367     
 -0.197110691251675       3.125988229831290E-002 -0.277881478466266     
  0.497187742275393       0.137061943645326      -0.763369600985009     
 -0.192822713018246       5.890676139103376E-002  -1.07627765904528     
 -0.263519115128690      -0.151388733560178       1.048238941341272E-002
 -0.456118549383163      -0.896492408540416      -0.441488878649883     
   1.19411047620691      -0.168388769288044       0.199088389956315     
  0.704752797708923       0.380572403449372      -0.485977258157123     
 -0.576801130893342       0.493643708782455       0.277612113622725     
  0.603377890409779      -0.219154312659831      -6.050453709453521E-002
 -0.458936253474680       0.674711685390866       2.757713675772120E-002
 -0.443025729215871       0.342093561159232      -0.662559993899362     
 -0.789863002342616       0.265733111872617       0.733984097705430     
  0.227111712899073       0.207282828695510      -0.782805910326634     
 -0.395092470473664      -0.218718509140401      -0.437188765385588     
 -0.414210665169851      -9.647816950114730E-003  9.454228401540861E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -29.1024557885390        1.52816733147536       -5.07327523650757     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.03201333005538       -12.1103508100260       -14.0451351136911     
**************************************************
     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
--------------------------------------------------
  1.002867415055328E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.87567230976553       9.470321745928505E-002  8.412347910999393E-002
 -5.585232718119044E-012   7.82978976430765       2.645522629402944E-002
  8.082563231575356E-013  2.886919096953595E-012   7.83178952545859     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.28961083995694        1.83562427729524        3.73642076889299     
   1.44876806584780        1.89618682685422        7.58648385567089     
   5.31605302636600        5.72367427642931        3.77119095933967     
   1.50821126130312        5.73073336686403        7.43946393826333     
   1.38274184755962        5.85089586666554        3.54799562028377     
   5.30711199651643        5.70934190101896        7.64898496436869     
   1.39636027686474        1.94359441496851        3.57796479947585     
   5.28423396742547        1.73449659716840        7.58483346948808     
   3.37161343787474        7.69544862620959        1.74809959536048     
   7.24867627236971        7.74575508324741        5.68430921316887     
   7.33016216402961        7.81395111663182        1.70240178726373     
   3.33729893064858        7.71505042541904        5.60014911816983     
   3.38922406443534        3.79112219598800        1.72921045280779     
   7.23717537678707        3.83767788874515        5.58767265617764     
   7.35465797556623        3.82414472982003        1.67920628088461     
   3.26213612753792        3.78185648863094        5.55871566679888     
   3.13942382173705       5.863020615350915E-002   3.60044827886131     
   6.95867980474612        7.45955691420168        7.58328966718826     
   7.60720408561259       0.288496245021554        3.66482629966228     
   3.77071931197141        7.52432540301394        7.52548935631844     
   5.38362501034694       0.123820858428892        1.95513630525783     
   1.34773394269286       6.086877911146522E-002   5.87179262990233     
   1.32667580024048        7.58960109584981        1.20749675050673     
   5.26830077306597        7.63347036933417        5.24315201118777     
   7.05443337768297        3.61309659079353        3.64158816335246     
   3.20985497837803        3.79445917994525        7.56127200723258     
   3.45612662180182        3.57942150496882        3.64855989723659     
   7.46607729202478        4.17515903085395        7.60805392465731     
   1.39469798859176        3.95357570731373        1.80619064775444     
   5.25103259863435        3.87907720521748        5.90908828235277     
   5.35271515775756        3.57613729438481        1.53376083643932     
   1.35136026500908        3.63103135473771        5.34760145825019     
   7.64271641494545        1.86478203058166        1.45763473732522     
   3.58470294591429        1.85447410759901        5.71191865173987     
   7.09096081332668        5.81451000777544        1.96876205387158     
   3.17019552968383        5.73544914122484        5.34051317208473     
   3.75472007124753        5.72603417546236        1.88304892583355     
   7.49417527968141        5.75777103827083        5.44356494019652     
   7.04043236573165        1.85456465970066        5.90850795551705     
   3.08792105678543        1.78464234664773        1.48207613115234     
==================================================
     Total energy (eV)
--------------------------------------------------
  -279.139406148715     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.230222639717309      -6.074600907916843E-004 -1.182224556386409E-002
  7.402193031375595E-002  8.283921075667243E-002  -1.17638439483975     
  0.292395333439107      -0.294177430438113      -0.348031406315959     
 -0.523115595285453       4.182941243644882E-002 -0.100504316616054     
 -0.264119534638639      -1.223348082500719E-002 -3.365015946798981E-002
  0.360164323220484      -0.824405356093392       0.270151017578354     
  2.779417323902228E-003 -0.259492616297282      -0.168218401934672     
 -0.219001262178196       0.432591181020474       0.301640601957217     
  0.529827373334041       3.317148806265628E-002  -1.95978732484752     
  0.496056400883777       0.319094594874250      -0.788223945302402     
 -0.959644631786739       -1.43745297412092       0.323543145568730     
 -0.193504695146861       0.197387749715063      -1.531683178196499E-002
  9.802691282452627E-002 -0.659140190521183       -1.22726193599398     
  9.313390817917046E-002 -0.601638652832228        1.29662853778108     
  -1.57292996665538       0.685303943007533       0.446536627376252     
   1.65082001438559      -0.166084254625751        1.15496082980470     
 -0.754191596208095       2.599370224508715E-002  0.714019822032870     
  0.193685189836540       0.413593642639303       0.352011452894649     
 -0.164793540033551      -0.720661368436057      -8.209295169094358E-002
 -0.941782749668599       0.161492443714988       0.497741679418594     
 -0.611216781323149       0.195336798427776       4.713676988832960E-003
  0.164754206813751      -0.308578590072702      -0.147179810990773     
   1.61779475932322      -0.833508893591312       0.793285704898057     
  0.917561331270385      -0.246051122154651       0.446533824910159     
  0.135916346006906      -0.118443768253832       0.180829876995893     
 -0.435321538282778       0.783884552174464      -3.349679666230670E-003
  0.340353114762052       5.130235995663129E-002 -0.205756770027895     
  0.237642659887939      -0.361077887162556      -0.644262805242860     
  0.550382790141475       0.478027384572706       0.320640805102882     
  0.459831622121301       0.605087528158716      -0.714591977332237     
  0.204258887978381      -0.265581576349948      -4.080357073630349E-002
 -0.605438056112787      -0.123806899154370       0.132345071914356     
 -0.788452047533101        1.06452065465597       0.217264375203339     
 -0.501738109609466      -0.674202089700538       4.419001519694180E-002
  0.305216689335766      -2.865984403588171E-004  0.175758496604109     
 -0.154973665979105       0.365317801211688       0.251197194286302     
 -0.937126799471387       0.186962104652771      -0.143363506968809     
 -0.205143702464595       0.873659255327133      -0.418035995212472     
  0.347433550637178       0.331992595952920      -0.221224025853401     
  0.520112850619010       0.560963583678000       0.551550807866395     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -16.7033943650771      -0.481966804021350       -3.54871861449749     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.06736744408207        2.53187966342060       -13.8421299532661     
**************************************************
     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
--------------------------------------------------
  1.002867415055328E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.87959206755692       9.698362516351364E-002  9.161438978023179E-002
 -5.580784471578410E-012   7.83026565215786       3.124494591994113E-002
  8.120513709132264E-013  2.888703468376492E-012   7.83536255644994     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.29962723916440        1.81982782199263        3.75115211622061     
   1.45158806138929        1.89948163088011        7.59029333759250     
   5.31924754156156        5.72238253707354        3.77888161794303     
   1.51193357396430        5.74834467600232        7.43965910458026     
   1.38150564669524        5.83702047379894        3.55632385124263     
   5.31146137822780        5.70889003859492        7.66130715723395     
   1.39551964013357        1.94035393079613        3.56613910377566     
   5.27909735484372        1.73239719306551        7.59845726751486     
   3.37801320298145        7.69142091847846        1.75983474253980     
   7.26735014889703        7.74071644579235        5.69606686391326     
   7.33190511215855        7.82517338065615        1.71743540475819     
   3.32755803952155        7.71259560521780        5.61757413629004     
   3.38550325709897        3.79806896991793        1.74254425333480     
   7.23515684119315        3.83220794374679        5.60825900472591     
   7.35253890065035        3.83063001589808        1.69116192189604     
   3.26403815736329        3.77783113452299        5.57277359546527     
   3.15011181598050       8.521299001731117E-002   3.59107362850091     
   6.94958824491560        7.47317270128675        7.60398362545373     
   7.62409904258517       0.275029995889398        3.67822011253244     
   3.74295555173775        7.51031997420856        7.53634932108426     
   5.40252738326912       0.165948795574517        1.94492728986455     
   1.33292318536484       5.692082946533855E-002   5.87225374849702     
   1.30430092593077        7.59448441370004        1.21251357140259     
   5.28718087553099        7.63188833231666        5.24916660069356     
   7.06457532471416        3.59471843984291        3.65157164021253     
   3.19073993383935        3.79968494358789        7.59830311990458     
   3.45865693349125        3.59331916275065        3.63909457180577     
   7.46733391965295        4.17561491432900        7.63223263771493     
   1.42056154200396        3.96300766087095        1.81528360842155     
   5.24718334017295        3.84825127882063        5.92509277302643     
   5.36172179377515        3.55498583538141        1.54806522736579     
   1.34939111419686        3.60565595397801        5.38241339172861     
   7.65919398198809        1.89594783382350        1.48975617447869     
   3.58610771611242        1.85262760412433        5.72372352213255     
   7.10950414415550        5.81594356536448        1.98775007350251     
   3.16356987657319        5.75347011920693        5.36333686093371     
   3.73156581100295        5.73018278910977        1.87982158709130     
   7.48412139744748        5.76923580094472        5.45226410889047     
   7.05015593575982        1.87341468423799        5.89596060286846     
   3.09831924698651        1.79507909436066        1.47351573085815     
==================================================
     Total energy (eV)
--------------------------------------------------
  -279.176501845246     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.171205667972150       0.143347969921683       3.044855262193717E-002
  2.803617678386554E-002  9.000577887484067E-002  -1.13066395030874     
  0.266805995657851      -0.301956597280918      -0.316749151722919     
 -0.540394311501983      -7.553722227017395E-002 -1.425231635644947E-002
 -0.268895923528983       4.097039675805837E-002 -4.359011477876361E-002
  0.318261979852815      -0.795603038580371       0.201345762064766     
 -1.440718375838644E-003 -0.189281590359850      -8.698977026150768E-002
 -0.170526382096309       0.389530285301941       0.202984302755426     
  0.364491607499911       0.404893365509680       -2.21566476576226     
  0.116260262895050       0.620996713232109      -0.689629867856419     
 -0.895136644982921       -1.33329511162207       0.329268425667622     
  0.118374655735221       0.413615529896036      -0.334916653098293     
  0.347118268116612      -0.818658368575278       -1.50024621008561     
  0.206383825333095      -0.427411069766613        1.09699607377190     
  -1.21840107959923       0.693555558667992       0.562914921694928     
   1.53283332212056      -5.294423586224512E-002   1.05528627437845     
 -0.733580521703588      -8.230712105253057E-002   1.12145538246708     
  0.214065976148225       0.417415750813430       0.171223642546612     
 -0.174801426386532      -0.671043299676694      -0.115990212416818     
 -0.782172448323968       0.156213171885914       0.542378571706529     
 -0.900031365088848      -3.181929289845462E-002  3.068730557887037E-002
  0.421472016005963      -0.276076349871465      -9.897199772583638E-002
   1.95594550573836      -0.807127973320416       0.774071394633000     
  0.584473329572818      -0.277503587291227       0.543434382094006     
  0.150016181825621       4.479370880373793E-002  0.270722801291402     
 -0.302443463442896       0.807411943470898      -0.448420057813465     
  0.332568686249284       2.307278588582938E-002  0.440650924351571     
  0.220899344695483      -0.299569631352112      -0.750900080071580     
 -7.872534530787199E-002  0.474239519759466       0.329805027430193     
  0.464269169516871       0.798421141653062      -0.657125400891341     
  0.134469701028463      -7.595215676740201E-002 -4.188706281286245E-002
 -0.576328803236347      -2.986023366700423E-002  3.023034589762867E-002
 -0.724193909564199       0.614447289235352       0.146778840790247     
 -0.544688061510885      -0.684365161054469       4.756067880720383E-002
  0.144957869450198       0.108717912529391       0.194876340220617     
 -0.131316357319060      -2.492241826062750E-002  0.151167039922537     
 -0.664549770291024       0.171022017611529      -9.936948568484975E-003
 -0.150462821096115       0.573941281731183      -0.369891341898417     
  0.278631495785506      -8.565817402031456E-002 -4.246779588857187E-002
  0.483447604730370       0.346385538214766       0.587359387310979     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -19.1725093475045      -0.624086967582135       -4.32409961293232     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.93925181733976        1.84791733243232       -14.1340549874593     
**************************************************
     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
--------------------------------------------------
  1.002867415055328E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.81858584928082       5.145037536983013E-002 -9.991309610893399E-003
 -6.046448530808065E-012   7.95659821188983       0.135780537900212     
  1.825603611910069E-012  2.900684772302562E-012   7.77284857573745     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.37451241381194        1.61261060006934        3.80290778018696     
   1.30697223551020        1.91570247391735        7.52374753713699     
   5.24200041270732        5.66547016940450        3.83683887510580     
   1.48355695221181        5.87314379876340        7.68792942344548     
   1.35856920493148        5.73809617489310        3.76885809226594     
   5.35605999595687        5.62865173253637        7.69879787679797     
   1.47495044723442        1.88871802772376        3.45359326015924     
   5.25400082245654        1.73293714911186        7.59245026848092     
   3.39922306987754        7.82291599026803        1.87752838102358     
   7.34534687027238        7.65248310622499        5.75683197273406     
   7.21950628970837        7.78250944462228        1.81441187559096     
   3.37002576064431        7.63355174390000        5.76827885188447     
   3.33824746520195        3.83464063367307        1.79871727608539     
   7.22479453962108        3.75143308274014        5.70240571882421     
   7.22961559096997        3.79759869797485        1.76747600179973     
   3.30698205937387        3.67988263523242        5.68352110387569     
   3.09133123968439        7.87812907169529        3.84398636968850     
   7.00378831257706        7.40494640587314        7.71620908211822     
   7.54177532272482       0.101046456824951        3.62350503926902     
   3.67555328534015        7.41655588890497        7.71187037872840     
   5.35152615595195       8.147796258288244E-002   1.81006613813915     
   1.53001080768791        7.72682774176283        5.97083522516586     
   1.43984763171255        7.65616876963728        1.59097579466000     
   5.40291436846388        7.48610459913410        5.49996749560019     
   6.90611376470997        3.62226089609031        3.73588163316957     
   3.03399449353471        3.99988991552288        7.63336728635321     
   3.67664580827293        3.56250088875112        3.69180238293872     
   7.72106850875681        4.10182574749365        7.60290776642016     
   1.37263732765424        4.03600808288302        1.96151900178553     
   5.30615957382949        3.73324818210754        5.94647555696361     
   5.31901476455887        3.62861630263189        1.52183863372602     
   1.32471000168845        3.44792503563505        5.39953123135400     
   7.37510821208456        1.79505797747498        1.53839425062681     
   3.53097548189579        1.66584638219802        5.81990471079881     
   7.10394956179560        5.83676950662419        2.07915516186401     
   3.11544147466996        5.61372824762371        5.46736942441200     
   3.44236733982227        5.79163798129683        2.05777033572694     
   7.40445687490512        5.74764802950882        5.61099301047919     
   7.18340535246654        1.69740468096853        5.96089990682408     
   3.17311368282449        1.85855777568566        1.54523408799105     
==================================================
     Total energy (eV)
--------------------------------------------------
  -279.023102857409     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -4.930942501531790E-002  0.400975109904084       0.169331841367444     
  0.579363756081020      -0.391240547531991      -8.171171531290511E-002
  0.130165676232163      -0.272021208050861      -0.117421037768943     
 -7.416288662751147E-002 -2.898172396216946E-002  0.110261611122919     
 -8.618286122872772E-002  0.505704213825622      -0.301276410627538     
 -0.123243325889028       2.417209836264779E-002 -0.130383126362750     
 -0.349063223127285      -0.538302019212631       0.530931302988751     
  0.110685798165931      -0.309797164497362       0.132875595022804     
 -0.881446928597408       -1.19421871994677      -0.377906143183046     
 -0.316253488544552        1.58551536789059      -0.160701863665786     
   2.06134000007441      -0.201555596519818       0.679210634693852     
   1.46096702851458       0.397879422506988      -0.108460223322530     
  0.368148619045857      -0.528050160411470      -0.563590739472222     
  0.967367159435647      -0.326098549547365      -0.279533549685972     
  0.582678715546869       0.508466471991895       0.199974704083854     
  0.209097030972415      -0.111425210287522      -0.267387255998821     
  0.355237840503561       0.280019266540609      -0.634430786146873     
  0.385856499909477       0.415330667323446      -0.866533149822693     
 -9.009597582356978E-002 -0.334687416798571       0.719797268103479     
 -0.139315392842461       0.411914593947958      -0.169851262386070     
  -1.05919957721231      -1.784488299164576E-002  0.797051613572609     
  -2.02859080256371       0.352714804434633       0.538276806182639     
 -0.486043359926869       0.165621447397298       0.146907658751438     
 -0.822076841186213       0.134809715082550      -0.166711513215838     
  0.246835447376989      -0.196139148057030      -6.115171239901701E-002
  0.445796381584899      -0.367929045082994      -0.369507833710104     
 -0.327856911058281      -0.247840912358536       0.749661336684515     
  -1.39466834597854      -0.839721713981594       0.261700674665879     
  4.816962691605413E-002 -0.444418104656653       0.718538797427643     
 -0.600902705040020       0.581904540926833       0.385505872841541     
 -0.464914985987453       0.154971699840946      -0.421046876690539     
  0.749638933566743       0.210608201296843      -0.341148872974839     
  0.262347472615915       0.649197942952195      -0.265249772571081     
 -9.978346193890890E-002  4.690293550584487E-002  6.041478251059588E-002
 -0.325925237384004      -0.563442820651629       0.166163917150730     
  0.541316726099855       0.676244758116796       0.227263391247318     
  0.425192955343319       0.365191272894394       0.111681480352352     
  0.143372778953121      -0.848065635013396      -0.690761952380343     
 -0.366791790298671       0.289482219399006      -0.234918682499810     
  1.961422067717783E-002 -0.402381464279028      -9.682350505100290E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   7.91663869911468       -35.7083547803356        3.20651024396785     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.92533714551531       -8.94849185001642        2.61466210339742     
**************************************************
     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
--------------------------------------------------
  9.946454126644591E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.82181159121985       4.338503199277966E-002 -3.535456539839900E-003
 -6.047933193442667E-012   7.95233593639680       0.127309872471507     
  1.824352550930403E-012  2.899982436414176E-012   7.76752127581267     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.38008650171854        1.60874472135888        3.80539537644259     
   1.31645554664141        1.91406231170124        7.52813555395615     
   5.24751410017148        5.65512869540081        3.83684424593136     
   1.48623056637482        5.86515009099809        7.67666826039607     
   1.35889107374861        5.73962603944182        3.76172850407130     
   5.35701782903397        5.61184723412774        7.69543678388099     
   1.47217614932594        1.87526361560346        3.45887131667767     
   5.25813019132634        1.72118294509381        7.58354901661058     
   3.39098990456419        7.80999707994159        1.85720800916334     
   7.35957532230688        7.64430851592655        5.75066465792368     
   7.22444058449458        7.77420966682967        1.81067494713091     
   3.37835817640451        7.61952922323937        5.75839222230371     
   3.34750568564527        3.83192643377072        1.79778285141128     
   7.23699848173157        3.73830794544352        5.69771027746065     
   7.23607233796050        3.79354417682220        1.76354442062495     
   3.31200486415371        3.68087584956617        5.68075000588180     
   3.05927945489675        7.87221270779763        3.83999980814793     
   7.00942970450481        7.37431865831407        7.68058433092671     
   7.52243005410801       0.101172387071036        3.64512433252200     
   3.70631108813147        7.40871427463883        7.71502818987638     
   5.34425692213626       5.638858467433955E-002   1.82397098504210     
   1.50012655766901        7.73158726106092        5.96391078111323     
   1.41984547143711        7.63662478600717        1.56059047498356     
   5.38622029395470        7.45743089931798        5.48116212831821     
   6.86434927146737        3.62399838042172        3.72219851743019     
   3.04096733230838        3.99958941432575        7.62183208214852     
   3.66635943609388        3.54868797569095        3.67273795782217     
   7.74351079578583        4.08822769336035        7.60795530014108     
   1.37379399956530        4.01997701817515        1.97839991939846     
   5.31809874046469        3.71630780041941        5.98301629664776     
   5.27178483304553        3.62534364066673        1.49685728855188     
   1.31363546100690        3.49096506348703        5.38469021672154     
   7.38286721015673        1.77613082118121        1.55428287026518     
   3.54279441518095        1.66438231088820        5.82456343490521     
   7.11035673821768        5.82421258939538        2.05517050951835     
   3.13171326437841        5.62396403063017        5.45503629976958     
   3.44667572317415        5.78082647129659        2.07412859411242     
   7.43257437966016        5.68647691411947        5.58942393393918     
   7.20182586910814        1.67747958401063        5.96130648094697     
   3.15609677586102        1.84659878352315        1.54328286925807     
==================================================
     Total energy (eV)
--------------------------------------------------
  -279.158477412042     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.127479467363019       0.326944444367879       0.133419523622102     
  0.544243138968796      -0.364233874686026      -0.143457209987852     
  0.170459359915778      -0.277436331880795      -0.193891555626372     
 -0.102594481943590      -5.667556493338927E-002  2.208674410015827E-002
 -4.884689398344924E-002  0.477468977598972      -0.309654229795184     
 -5.689143644176232E-002  3.691910543442434E-002 -0.145621684854452     
 -0.338093867843451      -0.433036806896004       0.550573296527368     
  0.139391874680842      -0.337753859746103       0.221109373720267     
 -0.810980326972852       -1.13279262193610       5.694481697780172E-002
 -0.833838548670189       0.897710844442551      -0.208074341303424     
   1.75536831395101      -0.475021854630161       0.395945267198322     
  0.830296405824978       0.551539451399941      -5.900633812992743E-002
 -0.100365285878848      -0.619046161046606      -0.736800941065869     
  0.664458026746115      -0.441784069616433      -0.294264459762899     
  0.140384521089138       0.358174408807346       0.268794620231046     
  0.207127234312022      -0.118837710788637      -0.363123266600479     
  0.417301517542015       0.256348244012809      -0.736747273219126     
  0.398691612700167       0.549595949005942      -0.338706042043976     
  7.501877758648919E-003 -0.363853209066604       0.378494239721665     
 -0.345365487275727       0.420510459626960      -0.484040080533471     
 -0.897371517572013       4.572770983196099E-002  0.782139421821880     
  -1.17284877848957       0.296822759362110       0.548122078491425     
 -0.242667504674146       0.254810109037349       0.261624229212735     
 -0.381770658092394       0.223539708748334      -4.973516498557855E-002
  0.369060950505414      -0.227559738225837       9.003959995374436E-002
  0.336917747694975      -0.335211312405595      -0.272944905211258     
 -0.233374199381861      -0.266693589686933        1.11777556147915     
  -1.45418344785605      -0.913558228742894       0.184725480956795     
  0.100000415783100      -0.411553597694720       0.642643029779103     
 -0.602947955581659       0.574871002884297       0.188500971954344     
  0.444316401102630       9.789007599112109E-002 -0.335293682093699     
   1.06564444522809      -3.933194844527482E-002 -0.411712504105672     
  0.194754346619099       0.921122049823938      -0.301999086130955     
 -0.200607115164103       5.860241526052686E-002  9.484836688279897E-003
 -0.331574382297390      -0.588669754527964       0.234602277731364     
  0.511570453573811       0.458207015894161       0.244186422317093     
  0.353633086453496       0.374562517844388       6.778443861321114E-003
 -3.037153869946067E-002  0.220973494551864      -0.620404567120934     
 -0.402346363668253       0.329271866740547      -0.226761562309302     
  6.851727996970509E-002 -0.332327463068346      -0.104183190047147     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   2.27216345379128       -34.1433262351092        2.60042429448796     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.96688201555569       -8.81696868516956       0.398887529963717     
**************************************************
     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
--------------------------------------------------
  9.946454126644591E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.79549549049287      -0.220864552343606       8.619434539439454E-002
 -6.144922381174616E-012   7.89831267643614      -5.130289838301013E-002
  1.881894826172955E-012  3.079383066635558E-012   7.78162287446854     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.63464162914283        1.32025809478490        3.50359489784360     
   1.74161659720536        1.30294429347677        7.27168665213096     
   5.43098063821387        5.20589794773728        3.48596180353874     
   1.60871777243130        5.33306328301201        7.23463627917710     
   1.56106741945177        5.38970662794339        3.27018913250112     
   5.47010922908492        5.39808695439800        7.42137699857936     
   1.57530169447946        1.29105627020402        3.34398745038897     
   5.51978860902053        1.31915789940361        7.36740228430489     
   3.57697680976885        7.25531865622780        1.47604810847179     
   7.53071913938308        7.19835079433763        5.44495474350618     
   7.39248958186430        7.15296741393809        1.54810831095973     
   3.64333511687860        7.26015134172086        5.40680218764123     
   3.59141529205215        3.27590402437212        1.42662510573326     
   7.43389144722833        3.25323831376663        5.42079208482442     
   7.51787639779849        3.22766645127086        1.47102584207113     
   3.53671648149371        3.31204862241717        5.34822213010661     
   3.76690787285439        7.52246232351499        3.42873449434015     
   7.68433772993876        6.81561543837657        7.40116608189835     
   7.35806306434375        7.32306928326420        3.48653835480216     
   3.42101791872449        7.02041578999425        7.31165621781784     
   5.45662914764537        7.34042568230900        1.32283379536394     
   1.61739933781744        7.53051711921988        5.18824628482553     
   1.53590104261599        7.12413743961703        1.60156886903048     
   5.53055637564725        7.03312992468421        5.52523232720115     
  6.311299496798163E-002   3.26758221986733        3.36664904836067     
   3.92523254027600        3.43795474484099        7.27259364182924     
   3.12431985604035        3.11631582213175        3.45433618840347     
   6.96062464555713        3.53599275238161        7.32245391746771     
   1.64245762802232        3.32401168437270       0.955035106911995     
   5.52110379265634        3.30517200797577        4.97358493299352     
   5.54564967546462        3.13753966376992        1.71293111108677     
   1.61153367276756        3.23828418397956        5.62318284467494     
   7.56752230349138        1.23000387274470        1.34839675695190     
   3.78160082538665        1.33326623323313        5.63633036712940     
   7.31994965201928        5.16693615291094        1.71694811060056     
   3.40468651902746        5.31575108854866        5.25633151560369     
   3.72585130998815        5.25314626492660        1.63473421536355     
   7.62172930335902        5.25296489783770        5.15762911782201     
   7.29903840361163        1.27746616448312        5.70343216584280     
   3.46614132638916        1.29237393126447        1.29542231492404     
==================================================
     Total energy (eV)
--------------------------------------------------
  -279.245461069688     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.301719152413674      -8.547680622104245E-002 -0.107156404471604     
 -0.503592444255027      -0.124153586027918      -2.825236599988560E-002
  0.363055129518818       0.489823166850117      -0.123562692136778     
  3.011739431078940E-002 -0.312499256680297      -0.171843085415333     
  0.274052794026582      -0.536371790085293       0.688273577422994     
  2.038927856224765E-002 -0.302971329782422      -4.350361230750448E-002
  0.224237791872864      -1.190924802766050E-002 -7.733975607594924E-002
  7.421197071698675E-002  0.406667803877205       0.474366359858190     
  -1.21608497356406      -0.179642121578528       0.419795300771425     
  -1.46230433961495      -0.609784131656674       4.313768401176384E-002
   1.02996452440340      -0.295484352379168      -0.709128928251743     
  -1.44348444828639       0.587369708290784       -1.33678505130621     
 -0.292168103122352      -1.895121463972402E-002  0.625731557571761     
  0.835880561542548       0.138507302501459      -0.132681239270545     
  -1.05095288484323      -0.368520873412704       0.154499989262451     
  0.426972265629014      -0.119993886587484       0.323299545253696     
 -0.106432290173349      -0.316709664802495       0.103002837451734     
 -0.485449683521381       0.741981912174260      -0.510259566564255     
 -0.456102412877822       0.505211797030768       9.303821707313678E-002
 -0.133660245286593       0.201804086363606       0.315699187657975     
   1.06573279967885       0.145632836495459      -0.183113742600602     
   1.33271311850861       5.526857671959026E-002  3.461283920766647E-002
   1.06840487856679       0.368260186210816      -5.103215159363243E-002
  0.762336466569242      -2.931929083507268E-002  0.225866359910578     
 -0.351210778636118      -0.128652916621588      -0.203749244766043     
 -8.002434406267417E-002  7.380560765388712E-002  0.176523899662808     
  0.849676998951322       0.524842774796748       -1.11222689588217     
   1.19474779505322      -0.705054294103683      -0.105518674003828     
  8.061373750283296E-002  0.721679945166067       0.441325917392738     
 -0.305907659834225       0.267480733400953       7.356091119323287E-002
 -0.257676035989011      -0.230974229255216       0.683322160049692     
 -0.594302631209309       2.051965402496323E-002  0.569898563739869     
  2.380317070763328E-002 -0.107057599310149      -0.131016591559554     
 -0.174973593263427       4.056158984319668E-002 -0.185045996676313     
 -7.907281452111289E-002  0.180357662318936       0.253054494377925     
 -0.103531367893811      -0.598818291892483      -0.504234131873681     
 -0.313892206099352       5.059136260362442E-002  0.187729873032193     
 -2.595882674855265E-002 -0.855541162540332       0.121125381980500     
  0.211348192504208      -1.851249709680709E-002 -0.252365514742848     
 -0.127393384516147       0.432855135975781      -4.775050658284920E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   19.6768610326458       -7.06747656821790        5.81704939154245     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   19.2721951687572        1.39086416573277       -7.12019696630420     
**************************************************
     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
--------------------------------------------------
  9.946454126644591E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.79452261833518      -0.219939550032829       8.907487755286000E-002
 -6.149236876029571E-012   7.90162006270763      -4.257189171686204E-002
  1.884542376343055E-012  3.084265340972147E-012   7.78386630597007     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.63594110442887        1.31049299725666        3.51006132881875     
   1.74612384991639        1.30581981738495        7.26789945787288     
   5.42699952053422        5.20472327572419        3.48964466329389     
   1.61987697412724        5.34707238631780        7.23771595366718     
   1.55093831177379        5.39266849602646        3.26764425439617     
   5.46944887205625        5.40286554826745        7.42700902114092     
   1.57280098698602        1.28701116950694        3.34868818433717     
   5.51973606470888        1.31702450722211        7.37854178071481     
   3.58637955780130        7.24943360701268        1.47733079446027     
   7.52910670894058        7.19100391569753        5.45937813661953     
   7.39441966704814        7.15002597903964        1.55842408605295     
   3.63380364987272        7.26562901208182        5.40462110380075     
   3.60447057267019        3.27483695020999        1.42611355232697     
   7.44170749079874        3.25513115220547        5.42204970573710     
   7.52698931838343        3.22633679654439        1.47615812413043     
   3.52581012125724        3.30725401494461        5.34673559242146     
   3.77693277588635        7.54430255790525        3.43044724007255     
   7.70980811256193        6.81607372533314        7.40413602164280     
   7.35683908109045        7.33532353036295        3.50226938024063     
   3.42910098161709        7.01458133585067        7.34106261134296     
   5.46198595489206        7.34816178923917        1.31430469047358     
   1.61605916746751        7.53761288530365        5.21070603836345     
   1.56647932482854        7.10975324725604        1.62025280304367     
   5.52837805539116        7.04292149708821        5.54269868125578     
  4.916612040182315E-002   3.23739584965347        3.38428445548888     
   3.94755192494614        3.42777674512290        7.28029586599492     
   3.11932452106891        3.14155867915232        3.45488345252452     
   6.96052115284868        3.58307516525889        7.32753292173493     
   1.67205271525689        3.30649040892651       0.974492981985832     
   5.53874995502355        3.30425494078578        4.98042459927185     
   5.57617655481908        3.14793894938412        1.74108195905368     
   1.61479025799455        3.23623485630120        5.63184802751512     
   7.55158505357416        1.22898643082542        1.36337817895048     
   3.79287622700904        1.32291376126988        5.64212835358265     
   7.31407359816941        5.17430006112813        1.68929962542014     
   3.32758811370175        5.29564663928190        5.28286635339207     
   3.74078134929888        5.23187275783499        1.65101154520123     
   7.61027345837777        5.23053178909482        5.15331806329583     
   7.36335502046536        1.29096395349155        5.74183653897772     
   3.46835538623772        1.27803882879924        1.28271959086998     
==================================================
     Total energy (eV)
--------------------------------------------------
  -279.153531792799     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.234210149697559       2.211119593764669E-002 -0.101112611402874     
 -0.537300392888641      -0.164933055592041       8.573096573384910E-003
  0.384791025509764       0.436068556252309      -6.661240101771139E-002
 -3.424871697589347E-002 -0.482585167913185      -9.588425121772820E-002
  0.298492919439937      -0.662796766559930       0.756980790864887     
 -1.101714164602433E-003 -0.247398206648616      -4.461068000033766E-002
  0.291075692590015       1.401265665938579E-002 -0.119290567891475     
  0.192663067695132       0.453078419625926       0.357445650266080     
  -1.23556571625143      -0.151102918395429       0.661285610794384     
  -1.40968893127367      -0.457545278942290       2.409990319481911E-002
   1.27938546708502      -0.202744495075589      -0.812458461403057     
  -1.32834994998063       0.227811586809662      -0.898344779732909     
 -0.126917303195447      -0.217848865469795       0.709526170027832     
  0.735406371503150       8.934187306278196E-002  0.137177818063640     
 -0.957559133138759      -0.297214124121333       0.115374604407959     
  0.732184244493001      -9.290630596003814E-002  0.471467409140478     
 -0.159015810959593      -0.461590353081219       0.188886677811492     
 -0.604750053882331       0.812263527043033      -0.285467932997003     
 -0.431146187039955       0.403607048193602      -4.367462335056763E-002
 -0.128583657755608       0.207702533790480      -0.313049713167261     
   1.14936831476419       8.525560338087404E-002 -0.108365233604469     
   1.36505820025020       1.126907784784508E-002 -7.572248727200709E-002
  0.596924094060550       0.475906505823123      -0.111508682256608     
  0.685309675879210      -6.835978503610246E-002  0.169072088230166     
 -0.219155292688271      -4.378567469969957E-003 -0.409289249588147     
 -0.144631280611375       4.736213060681204E-002  4.587469126223230E-002
  0.823026239220869       0.342250594391160       -1.08112389415799     
   1.41154476596055       -1.06300015611226      -0.124219799630674     
 -0.229603718261710       0.801075970658290       0.353904862423482     
 -0.610151124961197       0.238340496942801       5.511271598295739E-002
 -0.647241205295967      -0.284541083224318       0.587133326175424     
 -0.607527212769618      -1.041743933766644E-003  0.592659106692170     
  0.134621454673264      -9.198101938783339E-002 -0.189571939596665     
 -0.219791046013104       0.150227679572851      -0.259618330585541     
 -3.296869961220555E-002  7.750296279797178E-002  0.490739878383147     
  0.248652836034859      -0.108553424973679      -0.580843064119858     
 -0.327769517035373       0.380554735516398       0.136970957177408     
 -4.483944734053655E-003 -0.426545018049345       6.297833676193500E-002
 -7.494178478104203E-002 -0.326313541285753      -0.232486572146900     
 -4.530207505082461E-002  0.568363530965183       3.792094880839948E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   19.6035929964065       -8.40366399218375        2.59882526213553     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   18.5764966541962      -0.318985901156410       -6.69724171613540     
**************************************************
     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
--------------------------------------------------
  9.946454126644591E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.79459516925471      -0.217360028396528       9.188261319594053E-002
 -6.159307259475956E-012   7.90589472064356      -3.500938538812411E-002
  1.891448052678891E-012  3.090602013920516E-012   7.78629834093739     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.63601215070703        1.30187199976915        3.51659959984779     
   1.74962852712745        1.30818764901687        7.26441506295337     
   5.42399452469555        5.20588486411909        3.49322327863527     
   1.63108242629385        5.36082214807833        7.24000713482438     
   1.54098805585269        5.39439866527731        3.26593265579536     
   5.46951536557598        5.40904054419177        7.43169374258176     
   1.57140009751420        1.28307271243541        3.35324983982214     
   5.52156101854465        1.31690156710469        7.39145976967492     
   3.59283280652299        7.24384213727920        1.47932423461270     
   7.52560864274658        7.18520237047021        5.47274524803837     
   7.40055130113840        7.14936540667704        1.56543332811714     
   3.62137054416391        7.27253920733659        5.39910375799520     
   3.61676173039111        3.27364289853633        1.42658404492122     
   7.45173452299558        3.25961360992321        5.42324184193679     
   7.53440042333008        3.22555711575187        1.48193061479221     
   3.51574424616863        3.30316517881433        5.34624992156987     
   3.78288626162965        7.56082362441671        3.43067260988374     
   7.72812422213039        6.83041533531257        7.40097529474824     
   7.35074397263599        7.35519378561742        3.51537112462507     
   3.43286508074627        7.01339725551712        7.36673059676845     
   5.48331303726467        7.36009066075569        1.30592327558316     
   1.63425972853983        7.54959326037656        5.23335304634020     
   1.60736756837192        7.10265991962406        1.63623170102510     
   5.53739256155607        7.05254170744719        5.56104181246501     
  2.917241244313994E-002   3.20617111895752        3.39533888658644     
   3.96805695857249        3.42136712170122        7.28871148056171     
   3.12954520567632        3.17304609165245        3.44058134540776     
   6.98347072830667        3.61715759753581        7.33170511957982     
   1.69826572398468        3.29848898892552       0.999424315639883     
   5.54640142830327        3.30885787229760        4.99083205712643     
   5.59853624348244        3.15366686343627        1.77821745197780     
   1.60764904813003        3.23552757078025        5.64798502886535     
   7.53796294114402        1.22757301794484        1.37275452554309     
   3.80350504494394        1.31430882356157        5.64396708961613     
   7.31318100602229        5.18309845338278        1.66572574419596     
   3.25313819106666        5.27390008839288        5.29827542749103     
   3.74935067791969        5.22099749451797        1.66745671504087     
   7.60026697495237        5.20636229361797        5.15032790967286     
   7.42515147769752        1.29741300065723        5.77868431037203     
   3.46743183235972        1.27364351702670        1.27090948112449     
==================================================
     Total energy (eV)
--------------------------------------------------
  -279.109878153788     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.188423364265130       0.127242685418914      -8.193219591193061E-002
 -0.555458421618957      -0.187494533745887       6.408637381932972E-002
  0.395820705966508       0.382117376189206      -2.204735669211038E-002
 -0.143816122784575      -0.609130051568183       2.755260990182887E-003
  0.331618580169042      -0.771340894702843       0.787120976327737     
  2.213248601289269E-002 -0.252425558955375      -4.307608750375198E-002
  0.361884641457877       7.523006766748783E-002 -0.145895109486196     
  0.289007205215421       0.466865619463596       0.227180522232670     
 -0.876318474554553       2.381568491789798E-002  0.847231774554335     
  -1.03220531862135      -0.275748026225414      -9.431112567289586E-002
   1.53805919270667      -5.023467026284022E-002 -0.872817655810331     
 -0.951032901782471      -0.102725786748759      -0.477747325417585     
 -1.662410886938177E-002 -0.284385430743700       0.776822384371245     
  0.500555461335468      -0.140830725725732       0.352504306493474     
 -0.816368269014086      -0.272133466059757       4.874984224711401E-002
  0.884332290529264      -8.259155770360364E-002  0.465618076537956     
 -0.170560866846621      -0.556404332747298       0.235329475431347     
 -0.617094457190275       0.757931930744663       1.191194399244939E-002
 -0.324755435398729       0.254501618668855      -0.137916172160797     
 -8.288873291343578E-002  0.188330418473410      -0.855296016567538     
  0.775722839707757       1.766754183987748E-003 -3.590732877735084E-002
  0.935884421612327      -6.612689644992548E-002 -0.190343998902856     
 -6.947434292609118E-003  0.532720454957301      -0.147909244252656     
  0.351266207241566      -9.976837970378445E-002  0.105075108087873     
 -6.798030129230331E-002  9.142275382408918E-002 -0.495130559197318     
 -0.208353130779661       3.748036299431133E-002 -7.997906329074479E-002
  0.683996944357012       0.113093211843744      -0.783162005425557     
   1.40352266034248       -1.21910917353476      -7.569541440383568E-002
 -0.538546763769643       0.828542405237807       0.254243167013434     
 -0.715123914700455       0.188168135534585       6.287845417467987E-002
 -0.855861419614292      -0.272271672053562       0.399739688718079     
 -0.399821008188125      -1.485417393419034E-002  0.513229823461191     
  0.257058173367523      -6.970145356931806E-002 -0.222444409791308     
 -0.245482940536597       0.265805799257359      -0.311476500711552     
  1.934960028795041E-003  1.142864626987744E-002  0.667388540325903     
  0.612754817531273       0.345865187508636      -0.624996458826342     
 -0.292380745906577       0.587354769711709       4.635894950622472E-002
  3.738493320281595E-002  8.321715561411402E-002  1.335030171210912E-004
 -0.364174648424032      -0.512057164806668      -0.273267977843084     
  5.850023500980547E-002  0.507513726880232       0.121177874065643     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   16.8781390821235       -10.3631222769651        1.26359776977002     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   17.9814761270018       -2.09373620938628       -6.16001840874401     
**************************************************
     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
--------------------------------------------------
  9.946454126644591E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.79552905568382      -0.212567621270616       9.514151396097473E-002
 -6.171556626922327E-012   7.90988010606738      -2.850792312091950E-002
  1.900750967926409E-012  3.093454270351104E-012   7.78817844764761     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.63613917079423        1.29507089131965        3.52301911357995     
   1.75224461176523        1.31045927329877        7.26109433258414     
   5.42260300820781        5.20984688318414        3.49649410583725     
   1.64231395539146        5.37190428556618        7.24142481323253     
   1.53309468820387        5.39504911308105        3.26594077229497     
   5.47036026202768        5.41509209620903        7.43335837767033     
   1.57139624036027        1.27992362062746        3.35719837413456     
   5.52487798646300        1.31937558352004        7.40428366443457     
   3.59685385358184        7.23817526409053        1.48151827342084     
   7.51916664786620        7.18042142335054        5.48494473028413     
   7.41006089263161        7.15101687788823        1.56842618163171     
   3.60625641507378        7.27962708365808        5.39131587259483     
   3.62878830711615        3.27187449458073        1.42755950161691     
   7.46331402695346        3.26626206530979        5.42390451002755     
   7.54062096695932        3.22488644706861        1.48823002285599     
   3.50770033937588        3.29990279231271        5.34576519219472     
   3.78539312395715        7.57091773500599        3.43233534216151     
   7.73973076438202        6.85667321731259        7.39707737639135     
   7.34206645977337        7.37990787520556        3.52307437668021     
   3.43603295346908        7.01513345301747        7.37999571701703     
   5.51635604034014        7.37311776435514        1.29811602513693     
   1.66529366180977        7.56085939271358        5.25259858163568     
   1.64547411709263        7.10432249966642        1.64783765323126     
   5.55362271375415        7.06251941183971        5.57872199381214     
  8.168262599615424E-003   3.17595462252908        3.39873293989204     
   3.98242200991750        3.41836531761770        7.29657859258126     
   3.15074154031321        3.20744906250347        3.41660925237344     
   7.02750598709567        3.63374031683040        7.33708799693241     
   1.71505487455846        3.30223823030909        1.02757482992354     
   5.54100834352909        3.31896308323874        5.00583459795422     
   5.60955156141128        3.15511198344886        1.82205745812988     
   1.59695946603852        3.23514172433392        5.66818826626997     
   7.52984191945722        1.22790329704323        1.37801221527679     
   3.81285417796881        1.31220926108953        5.64143254383913     
   7.31551875980658        5.19113915032445        1.65103279887866     
   3.18539663385343        5.25739902682654        5.30088024776646     
   3.75439610508577        5.22153512654525        1.68113197143763     
   7.59219946165345        5.18599332310987        5.14834961050428     
   7.48042372409117        1.29736505268143        5.81063623222991     
   3.46542662733533        1.27838067399243        1.26159035112326     
==================================================
     Total energy (eV)
--------------------------------------------------
  -279.079755187337     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.173804260892821       0.221801432282452      -4.113034971236661E-002
 -0.552106817398968      -0.192814187481599       0.138271766864359     
  0.387697221687375       0.325338635964624       9.189849110127315E-003
 -0.275157615787029      -0.680318371681456       0.104660913251481     
  0.367633975568492      -0.838871866153563       0.755218250317940     
  0.104953761595633      -0.333680927535421      -3.519416343682328E-002
  0.419840255645480       0.143761927393555      -0.159404509895068     
  0.357078101048371       0.452507146785583       8.689207782367582E-002
 -0.289204033253131       0.293839373073627       0.909120246787842     
 -0.449688692234105      -5.388112628387188E-002 -0.299238362201751     
   1.75065793623734       0.114693977032672      -0.860742116303148     
 -0.340393717608950      -0.334652333394306      -0.133518223601744     
 -2.378267823778606E-002 -0.205178694677417       0.826178051245201     
  0.190024442668412      -0.517853426622686       0.515701345115388     
 -0.712763696655311      -0.261027063556321       6.182498896306311E-003
  0.920981004608334      -4.089944116891950E-002  0.366456113796880     
 -0.152296560413856      -0.600051321023149       0.173952154944622     
 -0.535867799369211       0.588512172075319       0.264306343437272     
 -0.174286007809548       7.875923932117161E-002 -0.126211868405149     
 -1.979422108261050E-002  0.172210931672277       -1.10415088033794     
  8.443342963577671E-002 -8.562656513062235E-002  2.205207281007171E-002
  0.193682153670027      -0.121652555270764      -0.291347360980330     
 -0.545172309558300       0.520439389749637      -0.146806169005269     
 -0.129874603548794      -0.117338087097265       4.063156681137952E-002
  5.604912396374694E-002  0.173152964237985      -0.457498857247282     
 -0.246919315931080       5.713893928733425E-002 -0.183749211230576     
  0.478432269115875      -0.116300813887361      -0.330122482525394     
   1.15584091812654       -1.15080469311906       3.178745028207910E-003
 -0.718699390800224       0.802053540771662       0.139760447290006     
 -0.575996200146462       0.140160359721586       7.747385914384035E-002
 -0.857776881367036      -0.212988197855426       0.132017613079553     
 -0.125881038265130      -8.999439376966947E-003  0.359717118720675     
  0.364064146230529      -5.800240292878354E-002 -0.240743635031920     
 -0.257305004334700       0.306448192141085      -0.338480716938268     
  2.210669012686581E-002 -1.373426059779976E-002  0.768898292640025     
  0.937927384091409       0.633715931073300      -0.637884324652639     
 -0.237022135226085       0.638050690417077      -6.757262996540711E-002
  7.393722159232298E-002  0.556874017202984      -5.310248751386440E-002
 -0.637644941091801      -0.581980785581269      -0.377857807841230     
  0.160120598720900       0.314954442836528       0.190481197791696     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   14.7233095244579       -11.8500609190441        2.05199481006338     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   17.4356741067045       -3.87002573867189       -5.94297686416996     
**************************************************
     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
--------------------------------------------------
  9.979398757421170E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.79857051415576      -0.201106801118680       9.764573766996847E-002
 -6.176764782241790E-012   7.91724924467809      -1.753572951120640E-002
  1.902031436879740E-012  3.096767300633139E-012   7.79169878494733     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.63734423586615        1.28544412883280        3.52970027054483     
   1.75393660405329        1.31460803771438        7.25593806815332     
   5.42293966356603        5.22087679719599        3.50102128211552     
   1.65798211586161        5.38946126040123        7.24352615094991     
   1.52461866930512        5.39366303027900        3.26899232297225     
   5.47321809371543        5.42605402490857        7.43312915202267     
   1.57580231363937        1.27839494146449        3.35877449059700     
   5.53381429827225        1.32722007545585        7.42400623270346     
   3.60310462069822        7.23219018308924        1.48674272577738     
   7.50916111710131        7.17505687671057        5.50073094258680     
   7.43669011089424        7.15925900715124        1.56535723675967     
   3.57968805253862        7.29145751450189        5.37699946248193     
   3.64863420401568        3.27065448915999        1.43333912846644     
   7.48391827287524        3.27619601517940        5.42438035626898     
   7.54873216434299        3.22606744726311        1.49672312913209     
   3.50101009244124        3.29645551575939        5.34475412847736     
   3.78263499683795        7.57252949107198        3.43594679182043     
   7.74692527500931        6.92540526704446        7.39354391531153     
   7.32298745302869        7.42925716716899        3.52534440137790     
   3.44621801344362        7.02788950652518        7.36548816405749     
   5.57260042154917        7.39978087161762        1.28314179324457     
   1.71757627043994        7.57629579118572        5.27562979630766     
   1.68540471679619        7.12622172135489        1.66423475456390     
   5.57993626790433        7.07802645592882        5.60875694214086     
   7.77223520496320        2.93034350161803        3.48533345964680     
   3.99417948311105        3.42110430263973        7.30393640896224     
   3.20094723341143        3.26084138292365        3.36363654687003     
   7.13640249750862        3.62989149363200        7.34486445275118     
   1.72194578552825        3.33922459501394        1.07057493198006     
   5.50914390029406        3.34245091370389        5.03405020474045     
   5.59912924912885        3.15118406159262        1.89580417502060     
   1.57703214201762        3.23090189268710        5.71222136444929     
   7.52990870910653        1.22950260444277        1.37530373388499     
   3.82483594874232        1.32239980007013        5.62436161783975     
   7.31972110777867        5.20472951514039        1.64879153044465     
   3.10434997666825        5.25617678419606        5.28268147432508     
   3.74755002160298        5.24427020667261        1.70176708724430     
   7.58184390554735        5.17413930613538        5.13917267322247     
   7.55280907172445        1.28154520559490        5.84566948104243     
   3.47206185771020        1.29649469148194        1.25267451286839     
==================================================
     Total energy (eV)
--------------------------------------------------
  -278.965837682015     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.213225127165569       0.353079407441682       5.671328076230847E-002
 -0.485913607542199      -0.158689204416758       0.328904662192081     
  0.355993438301957       0.243764853889865       4.808729570681177E-002
 -0.439026408893235      -0.736851499619233       0.227679933020460     
  0.414552717225426      -0.872565524200415       0.585949599426177     
  0.294292341421569      -0.533976627177637      -6.238741267831777E-003
  0.436407954719616       0.227907172457055      -0.160410508580656     
  0.407425002609303       0.401917835424950      -0.162083031745517     
  0.487916114097170       0.754553928285937       0.560540614832166     
  0.355958655934301       0.363703294343203      -0.748104659982471     
   1.74246538122262       0.389245695813601      -0.671470407218562     
  0.949835738858243      -0.519311637849111       0.243248350549817     
 -0.302520554742379       9.010436071501191E-002  0.683632687572431     
 -0.350050938421906       -1.09221869025122       0.598764096101502     
 -0.694098840066448      -0.290309656175168       3.025953447284254E-003
  0.806184258972485       0.173475293479878       0.151042864964544     
 -6.887714674947826E-002 -0.565023590951158      -7.999977285833113E-003
 -0.251036722750908       8.861174450484745E-002  0.566679036647933     
  0.121304344152948      -0.256073098071872       1.636624009603866E-002
  5.246716843623760E-002  0.158459177178132      -0.688532908723144     
 -0.973486353218594      -0.270254662325992       0.120062412524198     
  -1.22857534606080      -9.230209919255762E-002 -0.438350113448336     
  -1.05985776082687       0.418550986881869      -0.130407744332377     
 -0.801855863700805      -0.108263064116369      -8.793818626232776E-002
  0.212834461594266       0.320411676221873      -9.316041324718224E-002
 -0.262988903589972       0.125175801692176      -0.240792015092418     
  4.047334880912484E-002 -0.421960428793641       0.688785451057301     
  0.399429301649976      -0.711116642949523       0.139411499776000     
 -0.657106406259265       0.634774478721153      -4.519281838012913E-002
 -1.370903838569524E-002  0.104770158648236       9.363975291939357E-002
 -0.455137436334376      -5.265805394813248E-002 -0.426350410833306     
  0.437644061819112       9.231785985663381E-002 -5.084251786691459E-002
  0.496320989659435       0.115067205567584      -0.254553542228279     
 -0.261614432394337       0.153675635519914      -0.333427992971623     
  2.093223128739856E-002 -0.110427264414323       0.761051098389369     
   1.27102745963431       0.671032696103258      -0.580141879681999     
 -8.206635628659807E-002  0.432448885378721      -0.286931646498293     
  9.128375084874178E-002  0.918065758237856      -6.283838527698372E-002
  -1.01986976972557      -0.427398566530686      -0.626865827349963     
  0.221806957976276       3.556453133357828E-003  0.241789922269368     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   14.3611306462779       -16.6764040238911        2.66402772322835     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   15.5581103512928       -7.80144379139275       -6.03084953889305     
**************************************************
     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
--------------------------------------------------
  9.979398757421170E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.80068775365352      -0.193701865353546       9.861187653808985E-002
 -6.178883971054002E-012   7.92101978272492      -1.070941411883559E-002
  1.894083188081170E-012  3.088995041001359E-012   7.79369689040848     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.63914187310614        1.27988647463251        3.53262480225736     
   1.75370870139539        1.31632999750581        7.25514185425147     
   5.42498540289121        5.22844826850678        3.50326002669271     
   1.66415949962531        5.39774532751888        7.24585319296088     
   1.52210066860927        5.38974304811936        3.27243440259770     
   5.47626474838135        5.43249834110435        7.43178713473810     
   1.58071130179650        1.27908656014237        3.35906153829656     
   5.54086151485520        1.33408031949816        7.43389455249267     
   3.60828411057116        7.23103521485482        1.49057335254677     
   7.50474427247539        7.17371456518588        5.50824742099649     
   7.45783728413813        7.16509285401705        1.56133736010239     
   3.56682973371249        7.29624330115022        5.37023526864978     
   3.65834526673345        3.27042483101454        1.43844386084612     
   7.49513530711164        3.27808663110276        5.42627360658421     
   7.55269283175438        3.22650870678896        1.50180579640585     
   3.50133202628192        3.29512501321769        5.34474121416077     
   3.77922958565240        7.56248316094418        3.43647750562880     
   7.74570020612050        6.97056352454133        7.40079824353950     
   7.31569348116933        7.44902003783111        3.52599671962616     
   3.45133911480668        7.04028480001121        7.34378806248176     
   5.59158931927829        7.41254569565354        1.27550996888760     
   1.72595131514982        7.58180001498883        5.27709546530256     
   1.68765053492100        7.14777865273060        1.67211481498912     
   5.58689692642182        7.08346125751442        5.62739835741661     
   7.75770567047586        2.91925138373161        3.47362440293962     
   3.99456794722243        3.42618398855430        7.30508109063360     
   3.23203789597521        3.28348641958394        3.33996010375338     
   7.20980102742977        3.61211291080550        7.35340793109831     
   1.71503153467515        3.37623389491353        1.09392675518349     
   5.48644673182105        3.35437370209647        5.05141577142256     
   5.57917106400101        3.14640164604600        1.92994399142689     
   1.57175906923650        3.22776270707290        5.74213965452862     
   7.54053504604554        1.23345073022996        1.36927863783336     
   3.83006171666037        1.33415128103919        5.60828974963063     
   7.32039401948201        5.20883364670468        1.66458611219853     
   3.08284996564967        5.27168369846319        5.26176152877346     
   3.73882248708591        5.26446566491531        1.71082347747661     
   7.57541485255909        5.18468942745881        5.12955420356072     
   7.57799240827582        1.26487933523666        5.85733725188803     
   3.48009778063184        1.30499792750375        1.25128397130801     
==================================================
     Total energy (eV)
--------------------------------------------------
  -278.910626315297     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.253245693899582       0.386455995376144       0.107334139973155     
 -0.427192334120674      -0.143530514797465       0.428280948447902     
  0.330946735335870       0.206936031988166       6.635345814555632E-002
 -0.455072147909193      -0.745577536689243       0.231693894364065     
  0.432773847252678      -0.832577410942237       0.447309541577703     
  0.371798655922931      -0.638470506135168       3.203282738417397E-002
  0.412468126204210       0.246443095815621      -0.165519723923336     
  0.395042910860813       0.362645253902446      -0.281775856562247     
  0.558164255190088       0.959208232836188       0.228528718749496     
  0.556771538912302       0.544028314686282      -0.935721654836933     
   1.38212414384499       0.492573198298390      -0.451478689792515     
   1.44239378829112      -0.536814969478556       0.305351274477212     
 -0.563369264741668       0.268577079343602       0.480717806777753     
 -0.560525151582252       -1.17880335497006       0.550067304478708     
 -0.755413016973831      -0.283699692700199       2.520155044444049E-002
  0.698616889935635       0.351958680951792       7.290368567453592E-002
  1.886664664406685E-003 -0.477358379953913      -6.080339371798639E-002
 -7.333557249925528E-002 -0.236138755494482       0.560519500701796     
  0.231694574603647      -0.366171286341632       5.497441187583762E-002
  5.260368081414462E-002  0.136541945877931      -0.208686318538417     
  -1.14978525841890      -0.361204937154496       0.192801849352703     
  -1.66451237944325      -4.649356314682462E-002 -0.452511294149783     
 -0.962152699892362       0.325699623367945      -0.122521159408390     
 -0.940581617481604      -6.235521293220233E-002 -0.177011052759753     
  0.271739976519891       0.381523550077559       0.221295674581124     
 -0.253053888354975       0.162405609443220      -0.172579413918597     
 -0.225906493370070      -0.531949776486604        1.18310781256397     
 -0.100887662096946      -0.390298547975278       0.139640745375056     
 -0.427235681258292       0.488680516600118      -0.112100628763309     
  0.358072522440404       0.133416649021702       8.235141131342986E-002
 -5.069904789677523E-002  2.217154060511743E-002 -0.708583376683456     
  0.700069760333670       0.184900754646109      -0.335115303125705     
  0.505343898909953       0.205256014833241      -0.241669891375445     
 -0.282137735170731      -3.234023631941430E-002 -0.297004385499519     
  1.856159050433712E-003 -0.142121909344993       0.656283988315277     
   1.32134199008136       0.483907525699989      -0.459200218975600     
  8.789125789377232E-003  0.173306761218050      -0.392332819736493     
  7.922679985146010E-002  0.726669745470123       3.565597857636081E-002
  -1.15249762014737      -0.195333386688520      -0.765647931108932     
  0.190688124802981      -3.913322269183368E-002  0.240484182784949     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   13.7085480268786       -20.3930899941918        3.47203056163005     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   14.2339827542983       -9.62931631500623       -6.18583142820586     
**************************************************
     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
--------------------------------------------------
  9.979398757421170E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.80525737412162       0.146214171948372       7.519370668672370E-002
 -4.202612138645577E-012   7.95208142129927       2.602680280002677E-002
  3.248935712253517E-012  3.931439192446589E-012   7.88409082651208     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.20193617790611        1.05129524660636        3.82038399030711     
   1.99196581153103       0.923270848306346        7.52512987612292     
   6.00602714051804        4.95808303673770        3.68734157435856     
   2.17418445361600        4.87490257440616        7.58958082260075     
   2.10903222469343        4.94450089960029        3.67501404780015     
   5.98454625495909        5.07155805492010        7.59270622962696     
   2.37564191051220       0.980536434235935        3.57869114129731     
   5.88676331609746        1.07334451769202        7.63024606974873     
   4.02562742338971        7.01908568266916        1.72976451716766     
  0.290173919234322        6.78311536774012        5.62641695611793     
  0.185135816190907        6.82525509817363        1.71366403172487     
   4.06494664733105        6.92587284127558        5.65094992781654     
   4.14872313012155        3.01406460827459        1.68693639418899     
  0.167871628550274        2.86008753093054        5.71664590213818     
  0.214397722109078        2.89295634155028        1.77117027475404     
   4.05485702426483        3.01788175033629        5.64255577679372     
   4.46269452324710        7.15684441323904        3.67645105737574     
  0.560164073001379        6.80373272139477        7.56103780668564     
   7.76281432177144        6.80704075512576        3.74316523455794     
   3.72400252344405        7.01683645729730        7.70397080208233     
   5.99093427306826        6.99647821071114        1.21945204889797     
   2.17054254180038        7.06035400981642        5.31701016667617     
   2.14412398569603        6.92098073211265        2.05999612321006     
   6.13078492937558        6.85422168682554        5.89393278194800     
  0.447414107450450        2.75337733202177        3.73936694629132     
   4.41159078712206        3.20923862918476        7.60464757835195     
   3.69051081129992        3.04232493284525        3.69985096052494     
   7.76887958960712        3.07513306679856        7.80985867752109     
   2.16274743627895        2.90179424116730        1.42742592650636     
   5.99788429948578        3.10437055762437        5.40601260856918     
   6.11348793559350        2.94969055443256        2.09818297743159     
   2.15580632891042        2.57332735644613        5.87523395590057     
  0.150675506584273       0.851874118871081        1.84257180265267     
   4.25672109266482       0.968845379814159        5.71766990994848     
  0.186565071565586        4.85885923043996        1.88418142834802     
   3.78237767955453        4.99033202803378        5.54747438801104     
   4.02590988964278        5.06250071525041        1.79540453412863     
  0.418366014501673        4.79005032046348        5.58495825124582     
   7.78789195555258       0.994304989303578        5.88494468431107     
   4.06960551259235        1.04119562314868        1.65983799054739     
==================================================
     Total energy (eV)
--------------------------------------------------
  -278.756261724546     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -4.608673680971893E-002 -0.271859025435980       2.021904901040586E-002
  0.156273338155627      -0.372573302220670       0.763507045926808     
  1.267571826186631E-002  0.378355529390035       3.531997330342250E-002
 -6.147714944172551E-002 -0.194959619797809       0.367519556388319     
 -0.285528246692521      -0.148938694168642      -0.365003311544557     
  0.522429270275922      -2.309619600592911E-002  0.225953766511204     
 -0.765903164910738       0.247086011403371       0.338230932468886     
  0.521568352289050      -0.267051456853267       1.363736246473454E-002
   1.68833051275468      -0.429016023129282      -0.151522879595206     
  -1.58744147761311       0.821936541150666       9.659418632892004E-002
 -0.309760814072865       0.706461928290680      -0.643526224555781     
   1.29262513210577        1.22960360115350       0.215343486389435     
 -0.897550515888838       0.377340229284823       0.819790818863518     
  0.549355035925689      -0.648547577024905      -0.741599700687557     
  0.365638324474478      -0.605512809518108       8.137287998767720E-002
 -3.462765048553805E-003 -0.978264567206490       5.272416438333413E-002
 -0.213982339119135      -0.502723320327674       0.126071690170075     
 -8.616331621604195E-003 -0.326885181075375       0.968794696027732     
 -0.355102892210582       0.572024581309754       2.087130141678474E-002
 -8.510389050875364E-002 -0.491288627536416       -1.31774727775710     
  0.564949482249720      -0.104388115192747        1.02496878062955     
 -5.257296133408985E-002  0.197474839080752      -0.205386286743389     
 -0.729918853664224       4.151437313345980E-002  0.139521232141826     
 -0.912460726641053      -0.525492680650660       0.190518990994296     
  0.162792772703344       6.864891632765589E-002  0.150767266939889     
 -0.291432894711378      -0.327395634389770       0.224563826987237     
  0.898736155860176      -0.253115001539760      -0.565277388896098     
 -0.363027294755312       0.108005488630444       -1.09583962335899     
  0.233077080990001       0.159738908439547      -0.189233390425769     
  0.424081786060126       0.475095788691291       4.939255272869938E-002
  -1.18384554629373       0.296653609074985       2.379703613761432E-003
 -0.581271209127540       0.940052256570652       4.412893389533881E-002
  0.228320963341580       6.286872259498935E-002 -0.469014162238914     
  6.951660519563216E-002  0.430046348725315      -2.723726508024956E-002
 -4.116805743000190E-002 -0.285547017366843      -0.529511276420213     
  0.428408366680048      -0.324498104367208       0.313467326096370     
  0.319633418115501      -0.777394206275086       1.520748827472108E-002
  9.717299306146775E-002  0.538149605181916       0.377397265613903     
  0.109365101099953       4.697418846883184E-002 -0.206034076544653     
  0.145110380046351       0.149130350604967      -0.166135678676981     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -13.9334851366987       -29.4087475460458       -33.5632063570196     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.19034169542242       -5.28075090695603       -6.14832610641044     
**************************************************
     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
--------------------------------------------------
  9.979398757421170E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.80958149321873       0.144252829225891       8.169940530446428E-002
 -4.204056769588109E-012   7.95229444168427       2.700666451519296E-002
  3.245444391940858E-012  3.934112631541846E-012   7.88390926664587     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.19004776556571        1.04781859202397        3.82042847028917     
   2.00052420016070       0.935172610918901        7.53486390861259     
   6.01823477499037        4.96920549652853        3.70348150862030     
   2.17258251377470        4.87452843742383        7.59292355783173     
   2.11515871707765        4.95314006537978        3.67287068199959     
   5.97169243154689        5.07701627088043        7.60576749605052     
   2.37768498718714       0.979951463401706        3.59752626209391     
   5.89693786136079        1.05751906561431        7.63854708679351     
   4.03730517076785        7.02544076599245        1.74644715840811     
  0.286994477388742        6.77524849495484        5.63054905902346     
  0.192044096144488        6.81233749466108        1.71172247440235     
   4.07161368201490        6.92005043538890        5.66243150429359     
   4.14490759613233        3.01033769209106        1.68991609429234     
  0.175201801833921        2.86512752588705        5.71246166456950     
  0.211131739425041        2.88892702249680        1.77589682039867     
   4.05355632005005        3.02271617489772        5.64639809591703     
   4.44615886748682        7.14664452536311        3.66472595440386     
  0.559529670772078        6.77525411810767        7.55358424943001     
   7.76853952743789        6.77526174471824        3.76423805487034     
   3.69739953196336        7.00444754603616        7.70859607991751     
   5.98195981112562        7.00389881239897        1.22788507975524     
   2.16665731074079        7.04912418508948        5.34196390217450     
   2.15382683189249        6.91799133851901        2.05488355576109     
   6.12047470768245        6.86594775847190        5.90322106373841     
  0.417996213353259        2.74537582996144        3.74589803380043     
   4.39259056275655        3.20331574932213        7.61447042416369     
   3.69823262685696        3.04179395430865        3.67998110475279     
   7.75687538587666        3.06452251261404        7.79834710589086     
   2.13772665466983        2.90882893890011        1.39942233563914     
   5.99923590226455        3.08605172057308        5.41699395079824     
   6.10134923915121        2.94913363731120        2.14264280583550     
   2.14088424231943        2.56161803409429        5.87523269125675     
  0.148402656263235       0.878639981716489        1.84289614027555     
   4.27954745753964       0.970593789092828        5.72648543477078     
  0.221677336879206        4.87805589678375        1.89053189505583     
   3.79737004633297        4.97690092564167        5.54778159736984     
   4.03763888275054        5.02969050625916        1.78719121185535     
  0.406712873480513        4.78802294067568        5.60176595049725     
   7.77276493012310       0.983212336353058        5.90071453278036     
   4.07087646843248        1.02777954243901        1.67587460814450     
==================================================
     Total energy (eV)
--------------------------------------------------
  -278.740248910693     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  2.141041622362573E-002 -0.273650070770076       9.660986616697118E-002
  6.605213616086049E-002 -0.542102646799979       0.787154480036451     
 -5.483474776168692E-002  0.221937447995355       2.202873232012992E-002
 -2.720606763151165E-002 -0.170299643187982       0.395026276895875     
 -0.240570895078768      -0.157398655500553      -0.335207445820910     
  0.512103841902502      -0.101621478831169       0.205413544425533     
 -0.798946429871150       0.196593283195176       0.302010434435703     
  0.507322578614664      -0.120945736112425      -5.114441437463700E-002
   1.38875031234048      -0.943544212332718      -0.652755560005568     
  -1.64258748849884       0.950849920072434       0.126366407527337     
 -0.324253719253643        1.19373247435612      -0.581044792300643     
   1.03371568781976        1.27169820468930       0.231144921433720     
 -0.899695700499697       0.284839085836403       0.870038755060988     
  0.124341517676080      -0.937929035809288      -0.569514911481627     
  7.501459370001509E-002 -0.423902572485897      -0.157850051210992     
  9.963330499340745E-002  -1.20888283709134      -1.510563588149940E-002
 -7.857546163672746E-002 -0.470648059470268       0.530403250330758     
 -7.916465177224978E-002 -0.160771727681285        1.18258758420213     
 -0.301230639218435       0.756671922245574      -0.163805510233211     
  0.111129664757490      -0.459435260755803       -1.21603339908613     
  0.763762790298045      -0.194452255119962        1.05184618590967     
  8.204837737271091E-002  0.239399265261160      -0.319727312274606     
 -0.864097391160468       8.624391463671989E-002  0.233419613022830     
 -0.790892936804126      -0.622350166308298       0.195891917322352     
  0.352004473882373       0.121024591349986       5.218152672524964E-002
 -0.199283220184981      -0.333440041494620       6.184160996096776E-002
  0.721477838540857      -0.288783406881592      -0.208518890259408     
 -0.379545580291006       0.162585261428061      -0.693794399661290     
  0.572124132047533       8.626604432425534E-002 -4.373015489619320E-002
  0.385383593356222       0.583134164595578       4.172013030520470E-002
 -0.996860813241121       0.383358007753848      -0.242641197785216     
 -0.276657035885696        1.02533296198817      -0.113859991967700     
  0.241673762428066      -0.368800038882309      -0.475582524795595     
 -0.110931926739523       0.329259223173257      -8.948136102121874E-002
 -0.163529194871086      -0.739404409981702      -0.581729449305108     
  0.374879426711571      -0.103115845323095       0.288678662809766     
  0.302045429181909      -0.264851415143905       3.080709976023414E-002
  0.157299572895867       0.508234045939733       0.277964919931413     
  0.255327066694786       0.100006415035893      -0.274525166519685     
  8.749401068039712E-002  0.382814149954689      -0.196337544961685     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -17.4536929324100       -29.6914676486782       -33.8923432334059     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.20666514873250       -5.80180958504968       -7.04182556277597     
**************************************************
     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
--------------------------------------------------
  9.979398757421170E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.81188937374470       0.140254588625896       8.705804970206117E-002
 -4.204239852122210E-012   7.95135503588115       2.747097201285452E-002
  3.242159548522886E-012  3.936528723492551E-012   7.88319515537020     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.17704944286039        1.04141419999350        3.81875393754221     
   2.00859817593191       0.945534963852223        7.54465774950018     
   6.02855036569864        4.97843109000883        3.71836211965987     
   2.17063974169886        4.87207546805769        7.59511792960613     
   2.12058254798898        4.95994229895880        3.66781181225061     
   5.95846488414657        5.07975430598702        7.61867189061708     
   2.37743557004424       0.980363231258676        3.61744847991068     
   5.90690870539918        1.04011730109028        7.64643861219926     
   4.05172662577677        7.02711757844601        1.75952913075567     
  0.280351715390142        6.76895882787808        5.63386561621939     
  0.197682114063235        6.80065772193393        1.70761550795453     
   4.08025588406639        6.91562518215811        5.67263351107945     
   4.13819337660916        3.00639334785458        1.69337577648484     
  0.183187406648687        2.86834565151340        5.70551206849690     
  0.208052714055951        2.88362174813238        1.77979194532863     
   4.05066160807699        3.02366934910423        5.64877290856021     
   4.42630510532736        7.12700686069381        3.65980384350170     
  0.556911365088649        6.74497720463775        7.56145678355712     
   7.77016460443440        6.75018768361903        3.77824120605558     
   3.66874130340004        6.97963467324238        7.69157452922844     
   5.97826936342724        7.00484800480182        1.24944193467446     
   2.16219158694917        7.03789504365634        5.36035191289115     
   2.14952200673432        6.91668343284942        2.05417402043049     
   6.09576484543633        6.86623838164632        5.91150306720404     
  0.391802686821072        2.73863294381865        3.75189280955921     
   4.37054102695689        3.19053286488751        7.62351483731205     
   3.71564649477507        3.03848106781853        3.65614473216267     
   7.74026954608377        3.05083243987201        7.77496695981694     
   2.12008013679872        2.91644983669109        1.37399513843347     
   6.00739454497665        3.07570231867829        5.42578167147836     
   6.07117911596129        2.95140720185235        2.18334845949879     
   2.12113372185032        2.56226981426795        5.87215167813162     
  0.147991726380271       0.899395870741986        1.83654878911999     
   4.29665882961388       0.976926522162535        5.73180778640554     
  0.252034392701967        4.88576365703001        1.88875608873651     
   3.81734635693825        4.95920702447595        5.55275930206840     
   4.05461292434447        4.98939990298153        1.77903260491966     
  0.399051874115034        4.78793697526667        5.61928450217705     
   7.75906066870569       0.971208506159511        5.91176647753516     
   4.07059331023649        1.01991798243780        1.69027364018205     
==================================================
     Total energy (eV)
--------------------------------------------------
  -278.783823843230     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  7.213592632138062E-002 -0.245661261193068       0.154804451984821     
  3.029218432602562E-003 -0.666243350989623       0.765995590607668     
 -0.125595782754835       6.359490985579361E-002  1.108940260038124E-002
 -7.628043557111245E-003 -0.149128146565669       0.386741038177529     
 -0.177842459822136      -0.150091332115040      -0.269002329139798     
  0.495490289847200      -0.220979809828812       0.185088051831509     
 -0.805031147174479       0.121567229626571       0.242642218054825     
  0.485594116455564       2.832203419992507E-002 -9.970311699280716E-002
  0.799946953087193       -1.31224484675827       -1.12713824823116     
  -1.61877790309811        1.04703527821847       0.227998799722515     
 -0.337957027511222        1.49745127206828      -0.439307021462816     
  0.585379648097428        1.17046931558897       0.200244884209897     
 -0.839026409290883       0.135245896468314       0.826866872470939     
 -0.340466099095461       -1.06410188083819      -0.391719777649261     
 -0.289136137443246      -0.231047718466019      -0.427234607322533     
  0.333768451283939       -1.37184264873492      -6.028304789122556E-002
  6.686878584564250E-002 -0.394744546984352       0.778179618659124     
 -0.187519277377677       2.370283587888294E-002   1.08419524204256     
 -0.261992057083365       0.880347492847334      -0.220405805080623     
  0.372470831793230      -0.359829483789784      -0.774508606187070     
  0.852180654155638      -0.246715229612682       0.965099809257658     
  0.157736120469758       0.260100745577319      -0.387950735240177     
 -0.601783806409288       0.117610518257395       0.227230629102559     
 -0.449228628254217      -0.651330107245628       0.203969340992532     
  0.505177655014289       0.146054874930349      -0.160202700890964     
 -9.811426819692798E-002 -0.336390290870253      -0.110559097566336     
  0.439603963541183      -0.310981167846842       0.220703539170910     
 -0.358912957903435       0.187922885133130      -0.139289937214304     
  0.700791996854855       6.535813625670287E-003  9.443504402327303E-002
  0.211772743717122       0.625827697546756       3.788816016513007E-002
 -0.491831727864659       0.396710285044155      -0.490360708788856     
  0.107195422471996       0.986040746237263      -0.199788430398270     
  0.207683820803694      -0.677405644204584      -0.461848269172290     
 -0.262780131302725       0.206700855585152      -0.135824477184696     
 -0.261552046026530      -0.989740381998299      -0.576530573924034     
  0.282271195244451       0.195190932856222       0.226616581993705     
  0.242541410584547       0.345443638574230       3.394727736100942E-002
  0.189720912702916       0.432153348636134       0.166663760418449     
  0.369261846946882       0.109507573016001      -0.327375171471982     
  3.499258948720941E-002  0.401746667274789      -0.238680384823711     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -20.2293907656394       -27.1905171184726       -33.9744279635821     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.27733499102206       -6.14178769905593       -7.52930512399938     
**************************************************
     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
--------------------------------------------------
  9.980823853230444E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.75642902104823      -0.150906438398817      -7.188410459954131E-002
 -4.237159483048811E-012   7.83326266095241       4.918910955764104E-003
  3.421069261819685E-012  3.991402375718089E-012   7.92145450530756     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.95078179901447       0.842112431572209        3.73734114716256     
   2.20655908274677       0.752621983853716        7.68064209547441     
   6.09915416185085        4.59078358415167        3.84128061078192     
   2.07443980224943        4.71442721493821        7.81758369056070     
   2.13159160012817        4.83704493982161        3.86276164337453     
   5.79015626074138        4.71256975100559        7.66304998102106     
   2.12694027939754        1.00500882505238        3.74349660317018     
   5.90468838058180       0.722538195128872        7.69173379823620     
   4.07829384639158        6.66561504095259        1.77997593262266     
  0.191281802797507        6.66324164512197        5.88286052322540     
  0.211061731799385        6.69241412237920        1.87168017519790     
   4.01542870927275        6.71933973877119        5.68957825781458     
   3.89880404987394        2.73632663286750        1.77896575549901     
  0.121904831403270        2.73345546192760        5.80862323102781     
  4.099953217022564E-002   2.76626121462211        1.84788145397070     
   3.99477856469053        2.76826746588000        5.69623160259608     
   4.31273426826869        6.54156510331614        3.70777831393218     
  0.423136985594981        6.74426611360614        7.83997881191235     
  0.113534183099624        6.58786830692593        3.87899403436071     
   3.78084596658816        6.54204354211519        7.71842243754594     
   6.02840244266671        6.33086240411537        1.53894298695645     
   2.08462079899164        6.86363335430505        5.51227664222803     
   2.19620399003706        7.05288472161263        1.97582022485469     
   5.98044412408749        6.38687648105559        5.93820856890406     
  0.198740065126257        2.71214083500086        3.81098252964065     
   4.02021513580456        2.63611975546782        7.70826633834823     
   3.98061522614349        2.59708765475842        3.73352669655631     
  1.989682204639727E-002   2.63840800684256        7.83817783371388     
   2.00378838343355        2.46948022802998        1.60641389978549     
   5.95888290875993        2.61917756995642        5.60562542098521     
   5.86882124073661        3.08521929311402        1.92541315619069     
   2.06032918212702        2.57465468014634        5.75830685940146     
   7.60598937455187       0.642635728328541        1.82276020215464     
   4.20866804690631       0.837250695046745        5.75267246902739     
  0.489718927967024        4.65667945240666        1.97238435375272     
   3.87620036444914        4.72272431204391        5.76538041403840     
   3.66749299085273        4.75146390285003        1.78044138882791     
  0.330962759015676        4.72387874265723        5.90738693216611     
  4.669377908970078E-002  0.765939632853353        5.86887112606946     
   4.38468208068593       0.767718959717656        1.75964296375184     
==================================================
     Total energy (eV)
--------------------------------------------------
  -278.834476445474     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.175584968844459      -0.471144185359489       0.255501286599941     
 -0.525724329955928       0.145811679455306      -2.076543874113353E-002
 -0.218681757076624       0.501033963402532      -7.446621321159058E-002
 -0.309739214998275      -0.416360563905483      -0.245730433962192     
 -0.173406717942415      -9.900559159487652E-003 -5.423641841516368E-002
  0.184606561101209      -0.830297629335826       0.274644497463982     
 -0.718130739734291      -0.886215215644057       0.204989924428166     
  0.510147258386904      -5.417745699595861E-002 -0.154928523103662     
  4.378008973213107E-003 -0.315635927400563       0.108901695090975     
 -0.555865673819211       0.833392727041166      -0.982015615439559     
 -0.129892627444935      -8.957873251671465E-002  0.268196773440674     
  0.555685804961782       -1.03566816770118       0.373434919553231     
   1.80660671994651       0.554416717245802      -0.344100938125070     
  0.544019865729503       0.192273577487047       0.706462812325561     
  0.715215581350566      -2.613207478686575E-002 -0.381628261466856     
  0.100559556029034      -0.350217855019527       0.789262739760640     
  8.886503834342399E-002  0.336708377604748       0.631159216266076     
  0.101283977205853      -0.311740111673221      -9.499967929222206E-002
 -0.536796471274740       2.241832668536724E-002 -0.368093985173962     
  0.372744962837607       0.645507050462164      -0.330198194713357     
 -0.228675002866672      -0.148512265304072       9.855410392392011E-002
  0.617758661664333       0.162906408522851       4.538947131896765E-002
 -0.853355864688134      -5.552261821379539E-002  0.215214234613092     
  2.646776910868131E-002  0.322867305838717       3.707912289798876E-003
  0.103283751581871       0.166180592091889       0.412970309466148     
  0.292199634316005       0.488306699945261      -7.712373958888347E-002
 -0.249014073148155       0.600267621155113       0.115915206879584     
 -0.348555076061666       0.452135217154735      -0.935599045779790     
 -0.246835549756022      -0.257794519590718       0.368783317665738     
 -0.161331772587681        1.03773597135922       4.015356157229873E-002
  0.330647499657239      -0.369051946584844      -0.433115250727262     
  0.117528370857199       0.111326448540349       0.242398339164168     
 -0.230673348924875       9.706761974267099E-002  0.139908015840429     
 -0.256159646570823       -1.09775008800497      -5.797788056577931E-002
 -0.123298044667033        1.15686181746961      -0.442082682221721     
 -0.101875845487984      -9.972590674092656E-002 -9.943045711200973E-002
  6.687705192176488E-003  -1.01540762036080       0.158389621063994     
 -0.115399973164242      -0.662516463057390      -6.835478358066689E-002
 -0.331230797781671       0.324966994940177      -0.199062025427048     
 -0.242385521183399       0.353074780142415      -7.274349033589426E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   21.8442964421919        2.06184980944828       -10.0085954099772     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   19.5097215491984        5.06588724801800        9.37545103517351     
**************************************************
     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
--------------------------------------------------
  9.980823853230444E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.84033104905142       0.109068668313142       5.044914636179317E-002
 -4.123493512955414E-012   7.81227399180324       0.124203168217250     
  3.414286106782457E-012  4.064568608599601E-012   7.95795027655866     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.13142942102151       0.937031259426151        4.03208496999134     
   1.97796402188901       0.733305938878438        7.86956598041699     
   5.92579858368629        4.90536642150398        3.92782844019290     
   2.06214395256799        4.66589731709987        7.92879569784794     
   2.01184784799862        4.84754367816179        3.95398845586493     
   5.96977780288099        4.69794029015923        7.98001961200339     
   2.20810547861783       0.886416764880484        3.94804005014082     
   6.01442075252152       0.850965273908768        7.90246203934219     
   4.04898216586201        6.80171699410722        2.08871575319170     
  0.144128351894535        6.76037403596473        5.92977382317987     
  3.011396887198371E-002   6.67611257466029        1.96245210501949     
   4.05007608744400        6.73769186570763        6.06210433143623     
   4.15818905560693        2.82327535691383        1.97630564808105     
  0.175450887312820        2.89140058963634        5.90458066754508     
  0.199011744948110        2.77470741755586        1.91825392158969     
   4.10999327149132        2.87984940740033        5.97038312767778     
   4.28971032325302        6.81254937803611        4.04200722005148     
  0.236670681971916        6.76988735540309        7.97406640746501     
   7.72869465143573        6.78940942697899        4.01967259032078     
   3.70533626972048        6.70095585480822        8.05365110586727     
   5.91638522386979        6.44776284932246        1.78002700026576     
   2.06838848921690        6.98958144098555        5.76364836603596     
   2.07032812217148        6.99731802875193        2.39365184573888     
   5.97825204319229        6.40088136262518        6.16948977986826     
  0.421961378298407        2.69584021921891        3.91190796050101     
   4.23416484364257        2.84868312937184        7.97270233068293     
   3.90819974621673        2.85391410156057        4.01039794179557     
   7.80770327378419        2.98306727445779        7.96883240961649     
   2.14032072558277        2.49013176508085        1.71119310443917     
   6.04701552543667        3.15012581934770        5.80852702605205     
   6.03955168102999        3.17029692885321        2.32473060065577     
   2.09473225969528        2.56988708958171        6.10319724966485     
   7.73039614769522        1.06034929408622        1.88180282218641     
   4.39974635017298       0.917482224676683        5.97016693640356     
  0.437302430695065        4.74015163434755        2.05391470111989     
   3.64421626006680        4.79282289373697        6.13620671325231     
   3.80060143191231        4.79883476156514        2.01104566585031     
  0.455625441439623        4.84400238971724        5.95378626693230     
   7.71387734413247       0.951369191860280        6.04574835516087     
   4.60956235014466       0.821116840471266        2.02000193559623     
==================================================
     Total energy (eV)
--------------------------------------------------
  -279.000327370602     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.278058545153592       0.520321619756653      -0.143487510142279     
  0.131611519844525       0.383265042984208       1.382265597332963E-002
  0.188775520125151       0.170219861554471       0.546426810325478     
 -5.642799285265210E-002 -1.675711912427930E-002  0.619378497884176     
  0.526809303609503      -4.197580098075929E-002  7.354343098619492E-002
 -1.761035112005577E-002  0.256917764825531      -1.197465259785659E-002
  3.148159990808275E-002  0.834548000665952      -1.835947877488430E-002
  9.486308514381653E-002 -1.795302926384079E-002 -2.498636687413839E-002
 -0.851615627298852       -1.25111393117277      -0.758044600406402     
 -0.834505592439574       -1.16926738371305       0.870086939885666     
   1.36458790692551       0.891288231863124       0.874456903066443     
 -0.410037378609929       0.251917098695347      -0.151164609668168     
  -1.20156585272847       7.342763568133559E-002  0.786049810073773     
 -0.129084762203257       -1.15585346817331      -1.436030278477872E-002
 -0.272232263566002        1.40367280599816       0.865391845018685     
  -1.07714558729897      -0.429635694032531       2.215503014894770E-002
 -1.284292117729934E-002 -0.178695104188293       0.558056132259460     
  0.242565252331192      -0.339030756046664      -0.299814333784615     
 -0.290676503172464       0.106331969857897      -0.210677219586704     
  0.267945242077658       0.470843585388418      -0.182274471098358     
   1.12826013524232      -0.149632245663890      -2.435858806304495E-002
  0.544438276377092       0.158054623734063       0.232161361244159     
 -9.154732609994963E-002 -0.143430960476892      -0.829796189672593     
  0.295286012075040       0.399942107356800       0.178474378475864     
 -0.119496323391034       0.151221524972766       0.206701422689209     
  0.479421008715075      -0.138164476792369      -0.120620517515069     
 -0.111860353748495       7.070070061611694E-002 -0.436711874426966     
 -0.197949322610883       0.158620697384124      -0.312804311580857     
  0.560895667947194       2.834480645184642E-002  9.852562120484361E-002
  8.940706839865167E-002  0.365774536648590      -0.183815673640809     
  0.604594549519733      -0.365966309389537      -0.832798882066615     
  0.548510615695448      -0.154286504842460       0.230343905426627     
 -0.510654636879760       -2.48318238260386      -3.435233157172597E-002
 -0.129727785840013      -0.427467651214676      -8.699299033019027E-002
 -0.220037853046976       0.102525724013911      -0.328199765007704     
  0.803463012733395       0.177132016092114      -0.845077886248303     
 -0.189974166511112      -0.294887392470897       0.195909191349296     
 -3.784385308910852E-002 -0.784151315418306      -9.671975948624800E-002
 -1.902112985737434E-002   1.04687454957814      -0.252832745519782     
 -0.843140708641593        1.52210599629377      -0.171151688080934     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -28.3565768613034       -4.45080480557842       -30.8079220308618     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.17735586632954       -7.15767990775328       -5.28201029539945     
**************************************************
     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
--------------------------------------------------
  9.980823853230444E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.79899544423987       0.293862181366022       0.148822481669209     
 -4.312834233898468E-012   7.85035713265263       6.345948425027913E-002
  3.561441899558309E-012  3.883417317846373E-012   7.88946802138145     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.03807041464522        1.27461244680328        4.01786259397835     
   1.84594921940536       0.826411608328680       7.076652776132229E-002
   5.76935744378563        5.14191906475613        3.99985652435801     
   2.11222248556770        4.62740624434956        7.87807086814106     
   2.12949564639145        4.83594692360376        3.91874293868082     
   6.13496100007226        4.87402895007073        8.01668125281863     
   2.28219921552940        1.05306643423856        3.93848538290505     
   5.99389304944223       0.937640123195627        7.99838630982779     
   3.98526835038676        6.83146870246455        2.00031951462387     
  8.358436804405858E-002   6.68699141890048        5.93035435252311     
  0.201061219701427        6.73750851566102        2.00709501880358     
   3.96753274890058        6.83371423409885        6.02027704978406     
   4.02534157311319        2.86054615020687        2.00496473594176     
  0.171818680391503        2.77300431868375        5.89748096081190     
  0.115825687394325        2.85749882910942        2.01511403745234     
   4.10039278089678        2.82195950261323        6.02754547173466     
   3.95421613344007        6.84659897379030        4.01627305320362     
  0.302049011055278        6.59391426197751       6.465073788017225E-002
   7.59706717555121        7.09024359338546        4.11049509880884     
   3.82361832229746        6.95624568903774        7.95059719556449     
   6.01130897627108        6.81818256594933        1.91887640567501     
   2.02418268165863        7.16004081805532        5.84621200740510     
   2.11134949609569        7.01091867091433        2.30955198059073     
   5.92076414631794        6.72835633718455        6.40280743594350     
  0.463582220116050        2.80637760669001        3.98708182654015     
   4.30520968210825        3.08791027111043        7.97247533862658     
   3.77992885884299        3.07275163481152        3.98277999847313     
  6.185765027695014E-002   2.87151286245005        7.87471008199162     
   2.12392698573971        2.70493204266774        1.68431076805962     
   6.05408973912111        3.20032035027414        5.83860737841995     
   5.89899307035685        3.30300575917946        2.30253108980911     
   2.14600927197658        2.58957856773724        6.25967538050399     
   7.66063286289857        1.09992914083559        2.00305403311455     
   4.30872460731360       0.947505330857618        5.88601716838750     
  0.367232450316905        4.77520929033051        2.02985461816323     
   3.75711718162057        4.94550368327463        5.88159664893728     
   3.80226743386842        4.86899870038070        2.00666289305867     
  0.504402162343832        4.74921985049862        5.85000745031324     
   7.60124885819285        1.11605129914850        6.14905603531711     
   4.02883822685880        1.01283852560685        2.07761666883032     
==================================================
     Total energy (eV)
--------------------------------------------------
  -278.551934257786     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.177571393521429      -0.510319968506801      -2.336779843591136E-002
  0.285752139547946      -0.231908334263085      -0.271326822538242     
  0.470352649412851      -0.229587831906048       0.216316205778454     
 -4.373309398071974E-002  0.322234171468570       3.065522078520527E-002
 -0.376525395970868       0.538147605672982       0.209222734469808     
 -0.511612143124691       0.466820063073351       0.240136922486824     
 -0.464253098741529      -0.580724146209564       0.365842124127469     
 -0.356800532482616      -0.152163977343882       1.439892023872150E-002
  0.991762472152670       0.321124405918559       0.600172683461337     
  0.603071012420055       0.437313803233057       3.527297505308833E-003
  -1.39242762615515      -0.702612731264980       0.589687337697020     
 -5.379081344251611E-002  0.741953894174573      -0.152147279687661     
 -0.103504131921579        2.93120540604728       3.760359905147574E-002
  0.532490259773236       0.212374861156044       0.372166139615825     
  0.490745150352242       -1.06895017440416      -0.480482589157341     
 -0.839904759871688        2.32961434849583      -0.510903879524569     
  0.928803929554869       3.558169502821471E-002  7.088575299138190E-002
  0.334853804634201       0.110975860688194      -0.683640795416219     
  8.712878217665816E-002 -0.156520701398965       0.418382055130773     
 -0.412401123359397       5.607648514727388E-004  0.353047628597921     
 -0.616045383241182      -0.384419538834102      -0.104057600563961     
 -0.242874760907133      -0.187141121485703      -9.234912404602118E-002
  -1.29103429078591       9.681756950558625E-002 -0.381983116688365     
  0.488942951334186      -0.399955988588386      -0.690202144983774     
 -0.252834582178818      -0.453494196126361      -0.763763466305577     
  0.337193405715608      -0.695976644649641      -0.472194123243430     
  0.521778838303244      -0.979318704351021       0.489035195410082     
 -0.451754295225343      -0.180161782109789       0.467487633387881     
 -0.894030895497877      -0.144033136840592       0.392831256223026     
 -0.649632654093641       0.606801614165305      -0.404592252239486     
   1.27339114968314      -0.398944812540568       0.182893048200197     
  9.845486846062099E-002 -0.128727984012341      -0.353962974036022     
  0.215566676036420        1.11254791807790       6.513627186467633E-002
  0.232164463022795      -0.332243980581257      -7.555224781990243E-002
  4.548095321170492E-002  0.264904009008803       0.133071019770354     
  0.182507777268262       -1.19100487836883       0.448634783357390     
  3.006843937185371E-004  0.547747286972830      -0.213553543554579     
 -0.502332066336270       0.251510542288494       0.185721696257034     
  0.169376665977206      -0.326597695933974      -0.151449023609648     
  0.991196660158897       -1.90462683749358      -5.047910061817900E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   7.02187690079561        8.32262811826105       -7.03764330333369     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -27.8952760870082       -7.99870004901691       -14.4897766004457     
**************************************************
     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
--------------------------------------------------
  9.980823853230444E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.79017515867554       0.296601818283363       0.151217400215005     
 -4.320913762436383E-012   7.85528703467559       5.349902928709624E-002
  3.557776521943397E-012  3.882688987833638E-012   7.88370754230561     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.02288301335039        1.28712960562455        4.01242427460470     
   1.84131898185475       0.835434688178483       7.870178558890513E-002
   5.76293073703902        5.14937022790504        4.00478961190198     
   2.11112598085836        4.62989762228635        7.86852478913202     
   2.13626293007002        4.84485780523146        3.92066337980751     
   6.12718982211912        4.88211166071435        8.01129186033391     
   2.28161882364336        1.05068947608703        3.93667284731440     
   5.98028234101081       0.937356495489369        8.00204326310429     
   3.98484741695704        6.83185985626838        1.98840476886241     
  9.495255173153722E-002   6.67636128741082        5.92247076173129     
  0.195509509281539        6.73459107224590        2.01032824093130     
   3.96376104595960        6.83812174795647        5.99103845091593     
   4.01876349749397        2.86900262187122        1.99083149506275     
  0.168796748947849        2.75888691194930        5.89618968497389     
  0.107519402373753        2.85852937090960        1.99650966702106     
   4.09750141503422        2.83266178434027        6.03010207150776     
   3.95019386584709        6.86250706180000        4.01101091549405     
  0.280545051916549        6.60680229678834       5.116690407039450E-002
   7.57904340567687        7.09456352990943        4.10927884595664     
   3.82090123527569        6.96657211863968        7.94104205890029     
   6.02434956639889        6.81263518686855        1.95145666943786     
   2.02971108639949        7.15220237770841        5.84003725188842     
   2.10579354742532        6.99362236602245        2.34195102823719     
   5.92442799476109        6.73013501093079        6.41074338137813     
  0.441132887132925        2.78814898051309        3.96928941021282     
   4.28395237322275        3.11485762947629        7.95192725128749     
   3.77838195280862        3.07642337523683        3.97249548646973     
  5.494963758801577E-002   2.86066529905684        7.88140536259871     
   2.11984758123793        2.70668478728321        1.67857843319036     
   6.03708919653135        3.19721902153542        5.85282031355954     
   5.93574602646961        3.32543346624068        2.32985453625969     
   2.14794855149034        2.59896564898316        6.24545932023872     
   7.66390287524944        1.05810556652320        2.03008869293912     
   4.29518833832005       0.932190257101946        5.86750024882345     
  0.355528881490020        4.77330894885834        2.06072991808762     
   3.73855506429322        4.94853985443897        5.88694983444152     
   3.77563239715403        4.88832640222371        1.97800854182799     
  0.474108339886893        4.73560391613973        5.85878939768849     
   7.57782633088747        1.13026817303720        6.15964826066769     
   4.04917424202440        1.02159259814269        2.06469277258337     
==================================================
     Total energy (eV)
--------------------------------------------------
  -278.517237956952     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.211408548162024      -0.539947321087491       3.001456625899596E-002
  0.306172993435105      -0.349483608345126      -0.324049924849305     
  0.551191461592491      -0.229311256874905       0.249650041805232     
 -0.106830289345742       0.385222564969032       3.818088966226985E-002
 -0.500812876191167       0.429525225478333       0.210752935178817     
 -0.498367240677033       0.490477884235459       0.219828176275506     
 -0.450418285422476      -0.491011804698118       0.348394817348642     
 -0.338608892135589      -0.236327953520595      -2.107092742296304E-002
  0.879289996211475       0.553370120354301       0.728599989019278     
  0.306379937224984       0.717236901190192      -3.407365392347699E-002
  -1.14662121729002       -1.06584995166777       0.495571892892561     
  0.160032944652298       0.744492556038470       0.445549417664509     
  0.211597325007605        3.03793947174978       0.280251976556070     
  0.465112604751080       0.420029494225368       0.168360510608195     
  0.883974417471740       -1.19068964067489       2.657602332832240E-002
 -0.898197877745376        1.93227099941654      -0.850793462452263     
  0.969942343564122      -5.840372068994894E-002 -0.121030748893457     
  0.461300758029790       4.145343015617450E-002 -0.387687296294553     
  0.146120061293028      -0.180066908104212       0.536456071042282     
 -0.399114911808799       5.513932134024661E-003  0.223915126716674     
  -1.03006958356968      -0.413131650861423      -0.280301602255549     
 -0.419929675966944      -0.139096534470627      -0.141331091365039     
  -1.12866384952708       0.155961534228775      -0.572541474430407     
  0.339397188155473      -0.378349359044879      -0.792206157893986     
 -0.187417929951838      -0.423638638856988      -0.521254717726126     
  0.432307617679595      -0.756833128749699      -0.207283926764401     
  0.555638705985009      -0.949990712141726       0.491160634765449     
 -0.451626604569907      -0.175401711786680       0.266724420978811     
 -0.826249391064816      -0.162775325524474       0.365956263230048     
 -0.514209228033470       0.655419796797805      -0.438359194330547     
  0.301787159300831      -0.534075842808626      -0.103205499413945     
 -5.989632392977110E-002 -0.209649097614040      -0.293341335700513     
  0.109460504213662        1.88538266646612      -0.130267405658773     
  0.231682098655073       0.141901039668849      -6.754041627036712E-003
  0.128923465689127       0.218472630666694      -1.085239964383900E-002
  0.244257798335307       -1.20324378845311       0.370879087900731     
  0.147620881493275       0.219115711773370      -0.114415562655627     
 -0.341198501918871       0.337896007827455       9.803351674725767E-002
  0.323222391533908      -0.737416566188810      -0.193064890102200     
  0.923993818451720       -1.94020481091016      -3.278250585867243E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   10.1048963269368        9.43328498436319       -3.91812527430547     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -28.0141420622537       -6.74742150518602       -14.0961440836272     
**************************************************
     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
--------------------------------------------------
  9.980823853230444E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.78190482690376       0.298773080679999       0.153573373683073     
 -4.326153700730862E-012   7.86173242845846       4.228426380204327E-002
  3.553440135617588E-012  3.878586250828107E-012   7.87881581795157     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.00834662117214        1.29849915384458        4.00677538148423     
   1.83830768274614       0.842872337569409       8.662084785430298E-002
   5.75907738093009        5.15714612179759        4.01032271614410     
   2.11018038447587        4.63405943887466        7.85863056177741     
   2.14367585964275        4.85662475861269        3.92417554538399     
   6.11761100497732        4.89212516816489        8.00718528794891     
   2.27981294049731        1.04727235124331        3.93639583320794     
   5.96621500010368       0.935412344885681       0.127557048779162     
   3.98683019459910        6.83563058901809        1.97687952383170     
  0.106638844419179        6.66930653258153        5.91496715400684     
  0.186181748186629        6.73153739126975        2.01313068427246     
   3.95892210862016        6.84522859333295        5.96281456918174     
   4.01318138878711        2.88524353124741        1.97775827547010     
  0.167674638225779        2.74657765554639        5.89623828637178     
  0.102238341141971        2.85806505453484        1.97813179475607     
   4.09353444377035        2.84792098821905        6.03029108294480     
   3.96031770693697        6.87768855607705        4.00232977707506     
  0.264048614928156        6.62263976560710        7.90827852313587     
   7.56347720026777        7.09746288929243        4.11583112390407     
   3.81453749396234        6.97987283289618        7.93270389707694     
   6.02398151608080        6.80183776672666        1.97909384155187     
   2.02589915028155        7.14380795235310        5.82847371515315     
   2.08317876531437        6.97980046693321        2.36883378791512     
   5.93325466699062        6.72875614766846        6.40743640530971     
  0.415077955530714        2.76611363267494        3.94428332133171     
   4.27143139618701        3.13029138055835        7.92945778079323     
   3.78410565879267        3.06768994930775        3.97198568591322     
  3.969187997763238E-002   2.84805218904300        7.88941074412476     
   2.10139791758158        2.70550696367125        1.67834649194739     
   6.01506264194734        3.20136848921728        5.85957371062563     
   5.97974283016389        3.34246712291786        2.35824332107435     
   2.14798712615986        2.60441591290046        6.22707215760569     
   7.67004629264888        1.04204581490366        2.05265802142870     
   4.28561539710287       0.918585124261675        5.85106962831004     
  0.344671808084817        4.77285191527568        2.08846222830199     
   3.72177120386933        4.93572994555917        5.89840788864614     
   3.75328972863764        4.90997540712155        1.94606238829540     
  0.439343859894171        4.72782150397114        5.86816564313608     
   7.55711996499293        1.13297294789477        6.16938392839481     
   4.08564323951922        1.00429354957780        2.05047182780955     
==================================================
     Total energy (eV)
--------------------------------------------------
  -278.598941501572     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.225423913784500      -0.554389740736087       7.975905370960788E-002
  0.336293675330884      -0.445796425506945      -0.369917858051682     
  0.643389692795874      -0.253347268243316       0.314853117756884     
 -0.173481058325248       0.422341428410965       4.473128241744427E-002
 -0.578292512481442       0.273500300431117       0.193236234168913     
 -0.493569744814232       0.486989559774775       0.165119469923709     
 -0.410468496189030      -0.391148065913385       0.283953343609875     
 -0.329267580922292      -0.284129885408520      -6.125638085735815E-002
  0.555035568864944       0.776192310633434       0.861873108521025     
 -5.069995439867621E-002  0.891976617677937      -9.453826434156519E-002
  -1.00357085908161       -1.13654827072057       0.357982280651905     
  0.392483783422314       0.549616049817253        1.00477448614130     
  0.342865507587798        2.37482235326815       0.514571642562880     
  0.232097342688753       0.561213522136162      -9.993819879936613E-002
   1.31231110890812       -1.16826911099598       0.508603972801404     
 -0.947387190316756        1.44700601576128       -1.19179690055657     
  0.894637314789516      -0.170651662752761      -0.279343794222482     
  0.537133221239463      -1.884297330958613E-002  8.515081099953146E-002
  0.173048719942258      -0.186957689716849       0.448157489462338     
 -0.388083556912988      -1.589347157887239E-002  4.109521313187220E-002
  -1.24137884460344      -0.426620826542889      -0.451510199254085     
 -0.339857193843275      -0.101762868112629      -0.196529982265349     
 -0.588182274510350       0.192089953455212      -0.710797842415412     
  4.062339062559385E-002 -0.354172412431718      -0.836604662672952     
 -5.191785378406366E-002 -0.380915796493370      -7.268976387856967E-002
  0.462828463427429      -0.764525528173316       0.183691014412681     
  0.514328937813287      -0.801748948186821       0.322027072713160     
 -0.423755836477795      -0.148825350660858      -9.149464487516623E-002
 -0.438603401901397      -0.181770180720597       0.330416044923089     
 -0.206637662610183       0.643730451617891      -0.446411255693215     
 -0.771071600957460      -0.580117720350826      -0.339314216673705     
 -0.215262520273322      -0.272821710416945      -0.193809986139485     
  3.495946187965462E-003   2.12226416949045      -0.282310854487265     
  0.204802853468752       0.548211271411674       7.751372326874002E-002
  0.191845029586543       0.168240069007877      -0.141573373578453     
  0.288708115367790      -0.884725633464984       0.267240223411586     
  0.252492335472658      -0.219679721195942       2.115910972089144E-002
 -0.139627226483640       0.293145162748104       1.426885640165489E-002
  0.445912081564109      -0.863247184946009      -0.232539988769456     
  0.735024453876636       -1.13353882744066      -8.485425839372417E-003
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   13.5500534975750        4.94589761611684      -0.554345354575150     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -27.4132852144965       -5.19723009812809       -13.7020104557813     
**************************************************
     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
--------------------------------------------------
  9.996452288269996E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.77269974579885      -1.626200546066844E-002  9.137659911636387E-002
 -4.504315525797135E-012   7.84466576174391      -2.702680370363939E-002
  4.189698007907270E-012  4.376001438001050E-012   7.95509027345142     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.86926485055236       0.548659131818973        4.34831180387729     
   1.88922520920284       0.567181054935269       0.198363228773112     
   6.03945413950395        4.51745751066946        4.23618332418044     
   1.71471372248558        4.45500249480170       0.310847714357898     
   2.02448304084405        4.46349604021522        4.17464485713503     
   5.51563419776670        4.37341514461258       0.140192245998992     
   1.91935038681020       0.676886731667510        4.25550745240566     
   5.77205487077229       0.417346330774802       0.439336562642594     
   3.82907778554164        6.49868554878358        2.31014478892285     
   7.69006850647214        6.48035758494615        6.36509352489204     
   7.71023434513025        6.51319647657940        2.36722033494997     
   3.72718912644252        6.54863283341484        6.26424966358140     
   3.89646667693714        2.58040917670431        2.31841227115825     
  1.832501913831950E-002   2.56103063069701        6.21116807590185     
   7.72582394074682        2.54450999363087        2.24600491507462     
   3.84568122466303        2.60160529769256        6.29581321367345     
   4.00805674926184        6.08791373488231        4.25887773931243     
  9.873698065992402E-002   6.43412946876064       0.304326642954303     
   7.71376848119628        6.69720466734524        4.34330267421266     
   3.71759965977302        6.82657585734837       0.228224609800457     
   5.77654972679688        6.23020954396330        2.24069184121824     
   1.88328670997510        6.84714037640169        6.08301722325039     
   1.87934689747314        6.68064877233798        2.41041096051805     
   5.70843346093502        6.34207291801541        6.28440717745892     
  7.900042111679696E-002   2.31771895209509        4.23275743948575     
   3.91798723952434        2.24378348461996       0.387480979112958     
   3.81350807001862        2.67051073734716        4.24725712998581     
   7.61260728426015        2.76455849932297       0.261513609209337     
   1.90865473945747        2.23283914258548        2.12135422610326     
   5.84792105254303        2.88777329888983        6.08317317638277     
   5.78295464843285        2.89263888321437        2.28297275783202     
   1.90077342338828        2.33980467191436        6.42724804684018     
   7.48538232736462       0.641448959313810        2.12040439433094     
   3.97603113687870       0.637060613103239        6.01030430236226     
  0.174319257307074        4.54293176478088        2.37532148995465     
   3.60745013739468        4.55286672954976        6.56977126835412     
   3.58108643504145        4.50294975822844        2.07373235683099     
  0.304485261657146        4.51360523794966        6.01052930922729     
   7.35880948681330       0.585291568306979        6.41691963856898     
   4.08680388564147       0.592762354528606        2.56355227887589     
==================================================
     Total energy (eV)
--------------------------------------------------
  -278.996091952416     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.207293481607104       0.277218582247205       0.201792564059416     
 -0.319282346499193       0.210034435638432       0.651469688401809     
 -0.410637252691553       0.206214410363701       0.149195246929854     
  0.379835005686447       0.172745964016674      -2.618077876867203E-002
 -0.158112078763460       0.386275668372611       0.101275104245079     
  0.735426778522195       0.575736642152276       0.783282210646692     
  0.276760957721207      -0.155361797267899      -0.270192491793185     
 -0.381942604303192       0.351069002984455      -0.601715719344760     
 -7.898315855292842E-002 -0.631659480783748      -6.404126030932944E-002
  0.321725528256594       5.145108153627660E-002  -1.04690480820408     
  0.435005443629048      -0.393476882434109      -0.307141560911809     
   2.20546149858960      -0.898868184332378      -0.866867203961325     
  -1.09389580812066      -0.878026825570854      -0.643039955489180     
  -1.52296317880681      -3.931324281782594E-002 -0.558143084930277     
  0.246244171141685       0.444439382220204       0.959926277335345     
  0.486040631025460      -0.843627935035031      -0.537329900396368     
 -0.538618082076677       0.596157184734864       9.617708914427282E-002
 -9.886852117826153E-002 -0.265226503499881      -0.640536227469270     
 -0.381902291007066      -0.244626354260009       9.025227349291937E-002
  0.111743420380020      -0.483669182294110        1.11529688293110     
 -0.166487212381958       5.277742041378421E-002 -0.455784432843031     
  -1.18623330895232      -0.208157458747201       0.175652873292105     
  0.534865609842105       0.338178565862673      -1.489348702919192E-002
  0.441502130074519      -0.562560518229441       0.523023034744521     
 -2.031731333678077E-002  0.388310233647388      -0.754060345914390     
  0.417629826766580       0.320291727993610       -1.23780807606567     
 -0.359622032990760       0.584191371956606       0.978655181091952     
 -0.218472814258345       3.885429808234348E-002  0.836858393605004     
 -7.953745270765101E-004  0.415890207149380       0.196694951480651     
 -0.654574222085190      -0.207344323695923       0.313630403361962     
  0.502546825769522      -6.135039183372974E-002  0.237167515331860     
  0.537079891464545      -0.148170329328937      -0.205046303177324     
 -0.115143024057670      -0.751289791987830       0.265537725632134     
  0.202034506093772      -5.938959938571648E-002 -3.802555120501340E-002
  0.338825159369219      -5.416642553197508E-003  0.340296488396650     
 -0.524589087324650       0.251554873189198      -0.116713788096406     
 -0.156783165196028       0.263873212198143      -0.413772594095284     
 -0.223957150925933       0.473982458633987       0.158690358248786     
  0.431569045834253       0.401339715720765       0.533858416394141     
  0.214219672779913       3.622903303443710E-002  0.103854306035774     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   23.0268663794208       -19.7108480476780       -30.5730041952640     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.372828517936714        5.65129099188698       -5.53949520336020     
**************************************************
     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
--------------------------------------------------
  9.996452288269996E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.76786243805752      -2.073926295685826E-002  0.100115316837365     
 -4.521903165699601E-012   7.84389822350970      -2.574562089741217E-002
  4.221692998775941E-012  4.373567961296089E-012   7.95922080382588     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.85356319816294       0.541855583192416        4.35193510415490     
   1.87854376183601       0.560965466553487       0.202259545764456     
   6.03350131946259        4.51538924065579        4.24949720193487     
   1.70874148437109        4.43958143881561       0.313603749404262     
   2.01519403993093        4.46348765244609        4.17220203356785     
   5.51078451114006        4.35838809781396       0.154750225170066     
   1.92253293929513       0.672721214765357        4.24534166727672     
   5.77250219542774       0.420783025647266       0.455372240591141     
   3.80390433247151        6.47966564615523        2.32651894841252     
   7.70393794649280        6.48529687771172        6.38023851025630     
   7.70395254383934        6.49619328281571        2.38745853238560     
   3.72693811959664        6.53675511385161        6.27021632333850     
   3.90062279652870        2.58311683148520        2.32004064275913     
  1.818663438335161E-002   2.54683315708615        6.21458533513756     
   7.73819532133900        2.53681725666435        2.25019661636789     
   3.82860754458116        2.59936921794954        6.30630409072933     
   3.99423427442773        6.10196608557878        4.24422905506160     
  0.106735305507053        6.42222473884001       0.308369149805945     
   7.68810427505255        6.67847946785308        4.36128833563723     
   3.69535969027890        6.80442683339366       0.256472876189182     
   5.79842665188512        6.20248986687318        2.26922336334655     
   1.85471273486058        6.81651617171898        6.07309454382870     
   1.87495183203936        6.68846090626087        2.41752143578933     
   5.71670754160119        6.33973171817308        6.27015536120422     
  8.032520925057494E-002   2.31817455842814        4.25729754620122     
   3.93745761188091        2.21760842826877       0.367381950231471     
   3.81173864493636        2.68807029822347        4.27917053752553     
   7.59921763325264        2.75401388321694       0.267444765767882     
   1.87728485332157        2.26702195199859        2.12548588359635     
   5.86416057088173        2.89755037828974        6.10848988697460     
   5.75291205582908        2.92364992369458        2.31355966444900     
   1.89515325158164        2.34100249344676        6.43757649996024     
   7.46284073109137       0.638970092912296        2.13365930292268     
   3.97904691498477       0.653774152074010        5.98471968717439     
  0.191283262089261        4.56499654284554        2.39539896137649     
   3.59511281459314        4.54731935817916        6.58323510510684     
   3.56489421036365        4.49930974003602        2.10071812954214     
  0.292193750555598        4.50816815479466        6.00704069535719     
   7.34531600709436       0.588160125715798        6.43440090870320     
   4.09153190480458       0.606299402973120        2.57768933065848     
==================================================
     Total energy (eV)
--------------------------------------------------
  -278.962612252231     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.125159084630394       0.253339857264775       0.217934966523482     
 -0.217325137521235       0.132944491366864       0.636908056545171     
 -0.405682015781814       0.208959704923070       0.259908843478684     
  0.375095800070935       0.273509291059424      -6.881219276341911E-002
 -0.167404496517006       0.363512138977699       0.236556246819168     
  0.754290986334453       0.690370507875015       0.700171298929370     
  0.301846381164948      -0.157069835706225      -0.172154078824125     
 -0.519428823229650       0.174921748505792      -0.633518065238991     
  0.661131922051705      -0.197457490070830      -0.381013149765636     
 -0.311442757029125      -0.308703878771781       -1.07370062429389     
  0.566407494964385      -9.090108271390451E-002 -0.399219392383129     
   1.88699170134318      -0.558898818316514      -0.717705387940777     
  -1.45210337912280      -0.992548737293304      -0.319599623135167     
  -1.61275261143782       0.343690664705998      -0.507890916994326     
 -0.765962883736775       0.810364507060728        1.17095138329537     
  0.948537862508343      -0.802441025044394      -0.678643913405101     
 -0.506307088933900       0.483683702831316       0.532316263673007     
 -9.594490151481401E-002 -0.200929323684237      -0.571324819761924     
 -0.266784374607598      -0.118106495712922      -2.470552385994127E-002
  0.199121062646941      -0.418531312377837       0.714054396557141     
 -0.750300884686115       0.151121610710175      -0.538723121907317     
 -0.340836113610507       1.003153646928672E-002  0.220573941087566     
  0.363807800851515       0.429029181619923       1.254165075637178E-002
  0.227618212820680      -0.535741885785647       0.628556679368624     
  5.451649540512389E-002  0.304613909323362       -1.05558774238534     
  0.259143727884452       0.472841676788323      -0.738664676427934     
 -0.407605044051645       0.568612870447748       0.446153781297523     
 -0.195377276718788       2.310629993594982E-002  0.976167900464673     
  0.694606002186883       0.156331698165981       7.697426665776744E-002
  -1.05675243066146      -0.269130459897444       0.285337012673154     
   1.21750737386393      -0.203455664929205       0.103441689839191     
  0.603348198269141      -0.232297319155977      -0.123283388185950     
 -8.753382843984022E-003 -0.805339197952677       0.315641482101065     
  1.152324752635076E-002 -0.441430361672153       0.195285271049895     
  0.279672001166969      -0.490597529929338       0.237041208776187     
 -0.438228747746564       0.204884567470603      -0.122697524675154     
 -0.217198204918572       0.347413438217291      -0.586481315822512     
 -0.116350165697136       0.491825725375731       0.221502553395755     
  0.502668321809234       0.229541545584464       0.542945732298017     
  6.836244990500548E-002 -0.298311051699092      -1.985910878096599E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   28.5699248563027       -20.8792245204365       -31.9358166771159     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.372754501479922        3.74315455884464       -5.87861872171111     
**************************************************
     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
--------------------------------------------------
  9.996452288269996E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.76480776376042      -2.477702818830257E-002  0.110035743709445     
 -4.623890418027014E-012   7.84165079653155      -2.308974954889119E-002
  4.363777007636094E-012  4.382958117391938E-012   7.96253444084260     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.83908917944279       0.536056778413148        4.35613772964750     
   1.86770567679907       0.554039560379196       0.207417410737997     
   6.02743339944528        4.51450227539040        4.26421667756076     
   1.70429937916089        4.42426496510858       0.316301095182324     
   2.00684842566933        4.46274566976443        4.16962543531551     
   5.50833259662256        4.34568906372061       0.173253745273122     
   1.92633850219449       0.668129777147227        4.23411484899431     
   5.77387529369173       0.424672256292365       0.471304443473052     
   3.78156072336786        6.45951596839975        2.34368249761243     
   7.71804715795648        6.48784708630852        6.39393354482639     
   7.70121033542699        6.47919630558182        2.40755741765347     
   3.73208636798024        6.52134524591833        6.27602044649146     
   3.90259847034466        2.58352289124078        2.32278103948391     
  1.541843153448315E-002   2.53184355603041        6.21691901609654     
   7.75031420360560        2.53130667902973        2.25811374573330     
   3.81573190052860        2.59436996734959        6.31558833487763     
   3.97350750616693        6.12256424949535        4.24046574802007     
  0.111080158052328        6.40583467924957       0.306906139568148     
   7.66232935630164        6.65515248644734        4.37932503528493     
   3.67549560488950        6.77507201120984       0.296372950707254     
   5.80957575784088        6.17541944331131        2.29061341597666     
   1.81907219591469        6.78525946588412        6.06538483545312     
   1.87419712233975        6.70183378997314        2.42570541935723     
   5.73048131511719        6.32949887209927        6.26732024296063     
  8.167250713680869E-002   2.32372056720112        4.26943099291636     
   3.96259376610305        2.19777885724944       0.336050757960839     
   3.80547259596972        2.71150308529020        4.32059897674946     
   7.58383935078430        2.74633807626513       0.287438945909558     
   1.85684702897511        2.30185922258565        2.13094983037665     
   5.86719045404555        2.90181583402675        6.13633817273068     
   5.74339839265003        2.94779558211769        2.34792321963992     
   1.89980887082112        2.33991109080041        6.44604864062751     
   7.44591317698021       0.626111237331354        2.15300270407515     
   3.98543352585704       0.664116932609095        5.96332044315192     
  0.211536915276809        4.57659235352572        2.41957775235234     
   3.57900693860894        4.54341531960690        6.59491221086553     
   3.54553688566845        4.49954090603138        2.11655859017361     
  0.276994019879572        4.50987557668470        6.00499050612387     
   7.34107575665591       0.594703162855408        6.45944453407491     
   4.09940848531399       0.617500819774514        2.59267471779749     
==================================================
     Total energy (eV)
--------------------------------------------------
  -278.877249034467     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -1.871328468535248E-002  0.241848159166874       0.224959676509841     
 -9.140212621383222E-002  5.337576984607379E-002  0.608533389296544     
 -0.399339466897930       0.191266074368779       0.386641557877920     
  0.373708555962309       0.370038200529673      -0.129332091302173     
 -0.174146634093836       0.336153949552655       0.403363461764679     
  0.733622631969728       0.781670433427944       0.614524686452048     
  0.327583488923450      -0.133999877644362      -5.357574946704488E-002
 -0.634202458740004       1.899999797689811E-002 -0.642027855166671     
   1.23741653103482       0.163979895009500      -0.693512849430260     
  -1.08493224003526      -0.647651075328439       -1.02996887660541     
  0.594696318023751       0.118468292337091      -0.490814878259377     
   1.41314759696185      -0.251939820721643      -0.508138641952106     
  -1.49661323101382      -0.980665379865111      -9.896118417303836E-002
  -1.54103967890568       0.797383534065155      -0.353673112366916     
  -1.66820399531132       0.927269695910047        1.38086938023543     
   1.29880278355379      -0.683570873696220      -0.767069069513121     
 -0.403106229435579       0.334590000450333       0.887987220277919     
 -8.623285605072120E-002 -0.142712390554469      -0.394657596399718     
 -0.175199193902923       2.909806821165383E-002 -0.177123970981941     
  0.266937293525249      -0.302536701260838       0.234177694063243     
  -1.04180424281331       0.207022065775531      -0.580205594875826     
  0.835191607645754       0.250916888147472       0.249000231998140     
  0.105235580390929       0.482621311386477       3.070954650015294E-002
 -3.875246338553853E-002 -0.475513872357595       0.703817336179030     
  0.108851992317770       0.207361934640636       -1.14544328170892     
  0.107015951203758       0.562906885102738      -9.579459964947362E-002
 -0.410986387055863       0.527607569387409      -0.197466811953470     
 -0.115346052632644      -1.815806589644154E-002  0.815761366408680     
   1.37852461093336      -0.124420760269473      -3.151636830306475E-002
  -1.15358786290966      -0.308855447750789       0.219321257851201     
   1.37427249050753      -0.360252778088219      -1.682325568803000E-002
  0.326316565015787      -0.277348164595878      -6.068931347093551E-002
  0.113750194801938      -0.619750600511010       0.332027239403628     
 -0.157748713887150      -0.743123935254601       0.395757351868783     
  0.216842868008725      -0.819678440827287       0.102617330427534     
 -0.320256586308106       0.105195143418434      -0.111670676034114     
 -0.220749269461269       0.313192136736816      -0.653810325232986     
 -2.868597095616546E-002  0.378228830012284       0.271086312786408     
  0.512995352406340      -1.799604412356409E-002  0.492653735763612     
 -6.881571480466642E-002 -0.486257086242702      -0.120244082597718     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   33.2516325650829       -19.4861878807324       -32.2815488136265     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.28625582654512        1.50320707813772       -6.50466896338166     
**************************************************
     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
--------------------------------------------------
  9.996452288269996E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.76270323616627      -2.841894393141547E-002  0.121311795100934     
 -4.620268296594910E-012   7.83786943059726      -1.994382438000797E-002
  4.368671885448528E-012  4.380028335640707E-012   7.96481143992716     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.82558465660589       0.531072745557522        4.36010583129951     
   1.85712755484785       0.546361265714748       0.215335610822631     
   6.02056677758810        4.51527892549793        4.28093938502075     
   1.70042471945416        4.40988676276807       0.318019646097669     
   1.99851584408522        4.46223604299359        4.16724126041922     
   5.50912161928776        4.33586474782518       0.194638957167727     
   1.93091768811459       0.662339206530603        4.22423122670756     
   5.77525664541213       0.429180744190508       0.486955820637502     
   3.76337828453293        6.43873045355123        2.36040581748243     
   7.73090512561236        6.48722931813171        6.40551244885924     
   7.70123633287976        6.46030342464029        2.42711519190351     
   3.74234130918092        6.50430062876461        6.28053123914485     
   3.90373532915957        2.58179752205266        2.32684204860580     
  1.041682986413252E-002   2.51834619145434        6.21742098514066     
   7.75911499507557        2.52763333167808        2.27083764846620     
   3.80595453708858        2.58744036147420        6.32303985403882     
   3.94552611584286        6.14735705945376        4.25252438262082     
  0.111235794271828        6.38567534902973       0.300841230867062     
   7.63628884963074        6.63208027857473        4.39920813529452     
   3.65936146930086        6.74021492473186       0.339670128835942     
   5.80467485438139        6.15215420798727        2.30358642462342     
   1.79551367034624        6.75594644300702        6.05844711133837     
   1.87238339305242        6.72419180944989        2.43371665420055     
   5.74653453247741        6.31366133215732        6.27791935589718     
  8.380337787061470E-002   2.33509258776741        4.26847943211293     
   3.98807817738342        2.18344943676709       0.300081005451344     
   3.79484182764410        2.74404570904538        4.35790847432496     
   7.56615338020857        2.74245312144425       0.320902676952440     
   1.85314460577359        2.33380933837477        2.13586474264633     
   5.85018003167561        2.89947425701895        6.16899168621318     
   5.75699309265239        2.96403472722258        2.38254023625572     
   1.90924534695411        2.33300595340225        6.45399058023400     
   7.43484854158053       0.606344554966952        2.17868946066623     
   3.99204927485417       0.665233845019805        5.94757361910008     
  0.235905662730546        4.57373257150051        2.44717861320616     
   3.56102780606183        4.54055068718712        6.60430383683401     
   3.52208048194619        4.50461499778238        2.12370949983298     
  0.257374864533368        4.51487652824047        6.00650956688376     
   7.34285059191281       0.598667115439942        6.49388706526862     
   4.10829082790400       0.620447201301222        2.60851912779626     
==================================================
     Total energy (eV)
--------------------------------------------------
  -278.824830405305     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.116915796863185       0.242750233458045       0.228797834133960     
  2.079637840809143E-002 -1.800260310421616E-002  0.580749928986493     
 -0.396470526034953       0.147479572973025       0.506347209446058     
  0.368407713300341       0.436437081914356      -0.187689291159264     
 -0.177737629390341       0.306788003960829       0.594895987893006     
  0.686506795616994       0.850444887849886       0.536665806302091     
  0.334720719791560      -6.915524795624095E-002  5.578984493747899E-002
 -0.697580649317850      -0.115773275908175      -0.610678916439319     
   1.61872061908309       0.517711441295538      -0.901038301716334     
  -1.81467204338098      -0.932387402175940      -0.900869923924919     
  0.430606578719194       0.229411039610552      -0.569584859578196     
   1.01156876805280      -1.782292134712863E-002 -0.236942891956722     
  -1.26875718073635      -0.851001512997596      -1.585969137781158E-003
  -1.44435071462314        1.23130311344092      -0.133429809506179     
  -2.16950566559627       0.831786473491659        1.59825416815173     
   1.57681441852330      -0.552470427267510      -0.845693267914159     
 -0.245214324364133       0.149590785084606        1.02332451992322     
 -6.640493777809274E-002 -9.986426904054779E-002 -0.166481705476307     
 -9.651105368651790E-002  0.150301679660576      -0.354366351720518     
  0.305305179908473      -0.157125319333578      -0.229213808182888     
 -0.979723530278596       0.221996750205021      -0.555095692996326     
   1.79094255653037       0.461906780834289       0.235581232182595     
 -0.126779690548127       0.455979997015097       2.713376465547701E-002
 -0.277678809021869      -0.404952256455068       0.729598244989449     
  0.129762774941775       9.161428013659913E-002 -0.989151585577463     
 -2.655293360136933E-002  0.591055077429385       0.552848014138332     
 -0.366317001289427       0.428513825620078      -0.711537177747917     
 -4.031767638662928E-003 -8.275488074500001E-002  0.371254084476854     
   1.73779958050162      -0.371739327104932      -0.116327151413113     
 -0.914613794815765      -0.330428066464394       9.940384596018707E-002
   1.03590538764681      -0.521890770164262      -0.111636581475597     
 -0.161235612224989      -0.288386444281382      -2.305242161410359E-002
  0.218046874989167      -0.338245460370337       0.300657036822175     
 -0.285374045817266      -0.917699758084429       0.522092673995414     
  0.111400042886918      -0.869201468149072      -7.002341711145721E-002
 -0.201416191979456       2.059454113013666E-002 -8.960970540050198E-002
 -0.139868502367635       9.195924000344066E-002 -0.623181782910234     
  4.416480424935773E-002  0.192725843708029       0.287926582747491     
  0.498142222538621      -0.219597946354839       0.381039377991346     
 -0.180816645727727      -0.487445330135037      -0.207857307555508     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   35.4931787771029       -17.6710087929101       -31.3495559124217     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.98869857196097      -0.292189389116401       -7.64070748115505     
**************************************************
     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
--------------------------------------------------
  9.996452288269996E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.76131115792792      -3.927053843737194E-002  0.174007901100813     
 -4.594790202586244E-012   7.81384306512224      -1.363475311944468E-003
  4.370427759346199E-012  4.397363085368843E-012   7.96879374249113     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.78220773281173       0.520999490195371        4.36326148288848     
   1.81562450815709       0.499152358097834       0.279573870383817     
   5.97608339623220        4.52454435328785        4.38603228021418     
   1.70007416869097        4.36243350394096       0.314050427802776     
   1.94387603378997        4.46162578444995        4.18202560703298     
   5.55426107517417        4.33105224672938       0.324580300345850     
   1.95924803372312       0.623592602811190        4.17873942505234     
   5.77306423594827       0.447648522845377       0.543118249859242     
   3.73395780286919        6.36430522600418        2.41588160324634     
   7.74876305913659        6.45597669469174        6.42566074146874     
   7.71163871295521        6.37649441305295        2.49140563170536     
   3.83876610191344        6.41520310211456        6.30386441629313     
   3.89448491348644        2.53436472672981        2.35290490103253     
   7.69195722404215        2.47834373987437        6.39174491817072     
   7.75570207489396        2.52451878715049        2.39383783839108     
   3.81356976638809        2.52375698415599        6.32340162198598     
   3.80647679137155        6.24597568718112        4.42730344216854     
  0.103333769342721        6.27256878973815       0.284925555069044     
   7.51188659075029        6.56661876249785        4.43626655287155     
   3.65819210953735        6.55854611132797       0.427162411461190     
   5.66726090738309        6.08242989678302        2.30435499078615     
   1.96802698755426        6.71571975452631        6.06796192616781     
   1.83114210739666        6.89343159924689        2.46331609271046     
   5.75997629908093        6.16821887495043        6.52219203318587     
  0.106313423317356        2.39463188716502        4.17414698160477     
   4.06648414931638        2.22060116027735       0.316668087359133     
   3.69647546066823        2.92191784815960        4.33060151047922     
   7.51207791851054        2.69485315358963       0.431681767775919     
   2.03051980358279        2.35117976469484        2.11373501962597     
   5.69645178800963        2.80624815716756        6.28500195586195     
   5.88092836826764        2.88526034486095        2.50691468908300     
   1.84869466010517        2.20835307895450        6.46763764111681     
   7.42643683785700       0.527702992453957        2.35522276277146     
   3.98424216140325       0.529879973225254        5.97324663580733     
  0.338955526126183        4.46082745743211        2.51408765200252     
   3.46233077438117        4.48881756668727        6.60982623300497     
   3.43344072456783        4.47655148867855        2.08131312588318     
  0.179844011760364        4.53447394511062        6.07560775884273     
   7.46813558182781       0.548022350604243        6.69845759732671     
   4.12452284395511       0.547994594032555        2.63051486063583     
==================================================
     Total energy (eV)
--------------------------------------------------
  -278.777125122993     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.542085033813583       0.394732453086858       0.185553435573195     
  0.198519393926553      -9.825718797598719E-002  0.115451304262229     
 -0.426610927460714      -0.212561278781061       0.260151461399126     
  0.238980771892544       0.215026997059522      -0.378993789447024     
 -2.845613347650305E-002  0.432113056308013        1.32504456668584     
  0.265094291709504       0.651733513440898       0.277807513717189     
  6.800126900014015E-002  0.622099783148509        1.02455025164236     
 -0.366736845683173      -0.364157035775103      -0.267111190767275     
   1.00239818365782       0.964163043778175      -0.869501203906880     
 -0.100890372011737       -1.04879922462972       0.148351582519475     
 -0.685775641247077       0.321284947025934       -1.05550245430432     
 -0.494397251450115      -0.124796360822371        1.71701599990712     
  0.390287037084430       7.369203172021032E-003 -0.159635912129710     
 -0.138476394021912       0.674864112005477       0.227842419268433     
  0.369396879749610      -0.873260126736171       0.415912718119953     
 -0.797148762802396      -0.292537125373788      -0.199273464752947     
  0.781690637790356      -0.721360619905592       -1.74124639115763     
 -3.127756400364225E-002  0.130500530027755       0.305342877066128     
  0.146707443778907       8.641480442278945E-002  0.286739673243291     
  9.039983513543401E-002  0.492348550396532      -0.543254688568165     
  0.909387428633371      -9.408539847860574E-002  6.155343342488150E-002
  -1.65321535765009       0.212078598734436       0.349509831385920     
  0.252449837989308       -1.05917506207979      -0.429703404046419     
  0.223468846868545       2.339643412203768E-002 -3.217133382849210E-003
 -1.743687668132654E-002 -0.231848228891510        1.16492085728122     
 -0.249402438265486       0.114873914939592       0.512674262650522     
  0.554335198802937      -0.934685433260924       2.476916797877016E-002
  0.157837550289540      -0.128533336535589      -0.333043217287315     
  -1.74574422255447      -0.793945988238930      -0.178220582090514     
  0.999200281998447      -2.214801175397570E-002 -0.658566515580858     
  -1.30425197826133      -0.163065245884914       0.101217036376673     
  0.418361399500557       0.319616489043049      -0.241800006740243     
  1.266300849882900E-002  0.432144096675375      -0.359593827383044     
  0.297402541374210        1.00427991593405       0.482305616489384     
 -0.694461248206836       0.777124600918197      -0.735839936615856     
  0.552021616272624      -0.509325751709851      -0.237776471834603     
  0.452976686825426      -0.159762432214253       0.179331596860347     
  0.117105233409780      -0.500455820767316      -0.210704121644445     
 -0.153025442845952       0.172654790950477      -0.406734298620680     
 -0.146983430005992       0.282306659190107      -0.158174108425511     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   23.3633232690151       -9.12912598757909       -25.8518792642713     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.398739238541318       0.574557745101332       -12.5465832760601     
**************************************************
     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
--------------------------------------------------
  9.983956579910561E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.86669894673977      -9.189948535057918E-002  0.137083066249559     
 -4.432774061479914E-012   7.77745637610643       1.481376573817265E-002
  4.375944433780181E-012  4.356965138764814E-012   7.89979958148118     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.94634156558048       0.611760392120525        4.31284404743166     
   1.75460628126254       0.375864805494388       0.274807355113105     
   5.82796777621511        4.41067455642225        4.48640016262554     
   1.92987838875091        4.30220412057407       0.194139321204024     
   1.99353884939209        4.54843747358916        4.35508604809459     
   5.90017028207648        4.28622407093617       0.561108510950188     
   1.88469985436256       0.498784794560282        4.27196665422048     
   5.71412254171439       0.430794592416069       0.322069180706810     
   3.90614596564522        6.25887197661867        2.28461835142912     
   7.75376482055047        6.29514400445649        6.30862588593375     
   7.84962457659887        6.21329122068724        2.40314321812655     
   3.88261736641032        6.33418878701149        6.21027599203799     
   3.78606348047167        2.37202953245561        2.27428688879990     
   7.79113180873655        2.29651122405027        6.38928645152507     
   7.73788730782089        2.35341301088478        2.40202484045321     
   3.88442485549393        2.34169191118232        6.27427343098819     
   4.08786844836974        6.28960951718380        4.18820440726360     
  0.155861790185986        6.19317649813508       0.288230062932049     
   7.65925600742470        6.43585365220295        4.39161646713635     
   3.65849141061689        6.47307541827820       0.279715311320444     
   5.90803634298573        6.18100608465558        2.10183020498323     
   1.81436368066696        6.55927704474813        6.03760592812221     
   1.98212478959753        6.53140975854683        2.55205149921885     
   5.79803233349239        5.91974031065405        6.53615212192715     
  8.789952456548643E-002   2.19498235895907        4.28815728535002     
   4.10441363938144        2.30915421240182       0.360590902202705     
   3.46327533359421        2.47610772870081        4.35515574405536     
   7.53051951946954        2.50182871489216       0.448532373609127     
   1.74332797833601        2.15708545716101        1.96656333149250     
   5.82225645625665        2.60127710994117        6.22621594549389     
   5.72416964866635        2.61563550013732        2.60282831459446     
   1.97959118458999        2.06984263209336        6.65491867345751     
   7.59710940057462       0.405135117508777        2.06594136793471     
   4.16223540027645       0.452629672586359        6.14891232999525     
  0.100681124510267        4.37791139510702        2.50068027594965     
   3.54257420060125        4.32409143970886        6.29121670449094     
   3.70193131713784        4.35633229352091        1.97984222927737     
  0.120432764655031        4.37361325324085        6.16814005458296     
   7.45756038264268       0.403023118739826        6.42221365263811     
   4.13089963942278       0.454444630534748        2.37092934956500     
==================================================
     Total energy (eV)
--------------------------------------------------
  -278.823955739103     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.573947055928210      -0.497419067695348      -0.497486536379231     
  0.165929290639712      -0.700980745526499       0.804472622069657     
  0.313377967309632      -0.116409554909149      -0.326214854792912     
 -0.439292674399650      -3.430019573505351E-002  0.404089068658859     
 -0.536612129339468      -0.367808914752106      -0.443248237638450     
 -0.328864548254337       2.449592065799013E-003 -0.709580741279088     
  0.326467540134472       0.346214282139367      -0.261523735576120     
  0.250211646833875      -0.362994165555500       0.519122887114939     
  7.747115555032436E-002   1.25849821904622       -1.00188207087852     
 -0.105545711183630       -1.87675201462832        1.55683469139772     
 -0.248538905214713       0.969663714125096      -0.399031582811241     
 -0.539478135199665       -1.10395775372043       0.887395430944252     
 -0.332321106410831       0.185264282312700       0.707231036083063     
  0.401777023504365        1.27069641705992       0.161754923480986     
  0.120665050940229      -0.444025893799279      -8.966600538271716E-002
 -0.810920001615301        1.05525790395033       0.500759484267395     
  0.252266704650031      -0.672177083991103        1.32160920237500     
  0.104772103126768      -0.330927795311553      -3.706640932430472E-002
 -0.497655848434918       5.839089337870168E-002 -0.807741514633957     
 -5.806254568137877E-002 -9.125375574771240E-002  0.187264088787157     
 -0.595012264365406      -0.448992721630525       0.270724650441590     
   1.21858359676520       0.111102282296708      -0.103764786747364     
 -0.724716348674776      -0.325921241344169      -0.258918469588723     
  4.576599099259179E-002  0.527200491483845      -0.339736643229287     
  8.203301803439453E-002  0.277536109775382      -0.668520148552262     
  0.101407083811344       1.824202859265651E-002 -0.289718504075281     
  0.433047619053479       7.589765052486737E-002  -1.10189569789178     
  5.328199255475240E-002 -1.857615397639686E-002  3.904693484829615E-002
   1.72759411868021       0.423972403207177       0.505373735852171     
  0.352775602721890       0.118084679959965      -0.644435811193467     
  0.481793340787945       8.097742194625895E-002  0.435499627131981     
  -1.23249005448176       0.856965337925719       -1.24926958290624     
 -0.159429932988082      -0.113028556763581       0.635598370148668     
  0.290763338407601      -8.675438531778146E-002 -0.362817528816192     
  0.103002424830148      -3.943395065382432E-003  0.119533829669113     
  0.387336080034899       0.330783913608275      -0.191169353086475     
 -0.320679761841127      -0.415178870569225       0.738961614543797     
  0.409209578032573       4.423778525554923E-002 -0.604510176980954     
 -3.938550517069070E-002 -3.362370911640209E-002  0.316960576113530     
 -0.153319575585577       3.429100028834563E-002  0.278556960694074     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -20.8220031894534        28.0102302539935       -12.0662984482639     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   7.16795255002654       -1.38317154906265       -12.7684134976754     
**************************************************
     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
--------------------------------------------------
  9.983956579910561E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.87242593416683      -9.060914812834675E-002  0.125281412274796     
 -4.425794139387990E-012   7.78149914084483       1.315103466620612E-002
  4.381682558319418E-012  4.359140650867934E-012   7.89808801704662     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.95109120616458       0.613614582334393        4.30006652561537     
   1.75581128677915       0.371095978460966       0.273011959109870     
   5.82823176241474        4.40159283901431        4.47151632139213     
   1.93819425161197        4.30381941595428       0.198673889857238     
   2.00190797647711        4.54947603615845        4.34479302092686     
   5.91486422599566        4.27656728280464       0.549123822365388     
   1.87660586834968       0.487377852073902        4.27428598342352     
   5.70542262754911       0.436472940870708       0.303567535757531     
   3.89759281530940        6.26549543825588        2.28830793663568     
   7.75761502254830        6.28346470424222        6.29704173025214     
   7.86560421387328        6.21027641220240        2.40255722794742     
   3.88190291636488        6.34327542727515        6.18911477196386     
   3.77887851214374        2.37043360125693        2.27923185591823     
   7.80253298521873        2.29078556836865        6.37513520473999     
   7.73975126953383        2.35871868981726        2.38083323350957     
   3.88807281674438        2.35268461023638        6.27694762305881     
   4.09023687127367        6.29551706415646        4.17919600515241     
  0.167330590460222        6.18398706423786       0.273475976024814     
   7.63832303143820        6.44721033306023        4.36768674754458     
   3.64970354088797        6.43883741010935       0.301740832030706     
   5.89655314003799        6.18114105546505        2.08399688092865     
   1.84018592508178        6.56568757326091        6.04050260336599     
   1.97925401286907        6.54389465584642        2.55232565249190     
   5.79212780762111        5.93373514873065        6.52827783187283     
  6.128604146017685E-002   2.19675217030351        4.26933204455583     
   4.12244827942328        2.30891964862566       0.323179694255740     
   3.47310124696594        2.52766186215775        4.36524350282824     
   7.53384167913457        2.48975253932508       0.437847398245281     
   1.78217564530977        2.16292945502233        1.92703633562244     
   5.81300688151277        2.62231504227625        6.22671933213224     
   5.73702533040131        2.61680552400344        2.57959566159673     
   1.99184280769942        2.05437144717522        6.64464636592426     
   7.61829937457239       0.389865224065891        2.05894060083242     
   4.13286347644426       0.438466007232263        6.11030662728515     
  8.763322653047131E-002   4.35305705003995        2.51246546672935     
   3.55010209347615        4.35638721715499        6.25706683877269     
   3.68232233540716        4.36108426235830        1.98705928500958     
  0.120159896598397        4.37835789148083        6.16751583682966     
   7.47959395699294       0.405853815727185        6.44269683180160     
   4.13607809756169       0.461247653870002        2.35460798169440     
==================================================
     Total energy (eV)
--------------------------------------------------
  -278.833712756303     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.579963402783401      -0.506797582330637      -0.489802443465896     
  0.137997724080249      -0.784055609962163       0.770590730158005     
  0.284801504113066      -7.764512921444897E-002 -0.326680579036353     
 -0.379932027484786      -3.459479031062560E-002  0.269247440244978     
 -0.608164577545814      -0.346384639064044      -0.420788166529159     
 -0.437554388868376       0.146104406825969      -0.668535876461830     
  0.328216933300829       0.558452208692260      -0.215124168788540     
  0.331688471118011      -0.482000210117136       0.587889789183481     
  0.332888130884376        1.10959269541152       -1.29060668445804     
  6.967290700827070E-002  -1.48214511371708        1.41880680442533     
 -0.723462476633143       0.853260334805663      -0.829669130941431     
 -0.518518431667794       -1.39010033695091        1.34827742245142     
 -5.688532383604310E-002  0.404371098500116       0.244088156214499     
  0.316398913946710        1.46015589832769       0.124719305687001     
  0.538328382496121      -0.959791842542186      -4.974715469868654E-002
 -0.900272104498584       0.911965439559547       0.138595187676504     
  0.283494043814218      -0.630073002789026        1.42702524758159     
  5.627990035502956E-002 -0.360757293541105       0.250757253589592     
 -0.360568363574499       2.146855012760216E-002 -0.453887975181451     
 -5.002883183206568E-002  0.101809878041111      -0.305350754906977     
 -0.341674965068289      -0.439082766882199       0.320132565693681     
  0.702679671176934       5.714640650066340E-002 -0.231607957284821     
 -0.733832363925393      -0.365805145467457      -0.182320058424703     
  0.225564860470877       0.510723047967540      -0.356008237067470     
  0.217627923967930       0.186066259580467      -0.424393393530101     
  5.261479551483695E-003  9.693058109029835E-002  0.504905440286066     
  0.394242657823538      -0.213191652875756       -1.40738762131097     
  9.951436833358193E-002  1.643514408946054E-002 -8.408715589355119E-002
  0.965252727144253       0.504323562642039       0.718704603716312     
  0.673652371324515      -2.279840376292002E-002 -0.702468002406502     
  0.399408444518767       5.710360475718876E-002  0.466242714484020     
  -1.39535308306497       0.984981029079169       -1.26207937815653     
 -0.166534348270685       8.116256902175732E-002  0.600470522400053     
  0.447807301865004       0.556556446629356      -0.258368502141467     
  0.186956757393152       0.493609278282515       8.187802835233157E-002
  0.317112793402388      -5.377092898194362E-002  2.863646864722572E-002
 -0.233862095080560      -0.554826166518537       0.798575260122687     
  0.410375618940999      -0.132267538242225      -0.644214030213453     
 -6.387765277960773E-002 -0.269601438579171       0.138261983134576     
 -0.177806607292605      -5.480928319657945E-003  0.361172513168735     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -25.8874135358460        25.6125076573186       -12.2968974589753     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   7.59411387081278       -1.75665035085852       -9.69360588117903     
**************************************************
     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
--------------------------------------------------
  9.983956579910561E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.81511337573767      -6.841829351103758E-002  1.934150480827478E-002
 -4.576643831487140E-012   7.90451371731786      -0.139243502420424     
  4.312467827134851E-012  4.275239170495729E-012   7.79631767046411     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.85649294934473       0.410915609697149        4.36209526254411     
   1.78453148280492       0.456619632747766       0.255037640833935     
   5.86368650873559        4.45506324535277        4.02188820201245     
   1.68064496436089        4.25424826980521       0.172404276918499     
   1.93086749614120        4.36939490150656        4.25016748231077     
   5.69169397553906        4.34114965916202       0.128362630140264     
   2.04257393820134       0.490852094996105        4.25334674222982     
   5.79942405513377       0.219626910501863       0.354690086874350     
   3.85189091896366        6.23132996530735        2.08095460063547     
   7.75570048098554        6.28609201666796        6.02923248303006     
  2.870217493119451E-002   6.38259807981278        2.04253953692974     
   3.69350399218581        6.30304387419473        6.02084753833352     
   3.73256479571977        2.37560181850618        2.26409158494723     
   7.69122900506925        2.36978439218367        6.04932642794570     
   7.70013861992620        2.36496227018087        2.22303989861407     
   3.81083310250417        2.38334087188552        6.13157966552323     
   4.06342053355025        5.94377135095149        4.09859816313022     
  8.727178624631748E-002   6.19484431898181       0.107235857447344     
   7.44259055646314        6.45704302736984        3.99931641751246     
   3.44229692515062        6.50059123001160       0.209068066037646     
   5.78291547075381        6.11835310785908        1.90006152831102     
   1.83433360231440        6.47707643955857        5.73431260205369     
   1.98344244358929        6.50493239360178        2.41382520671054     
   5.73450084288345        6.05766895737222        6.26933483190652     
  0.315497910879057        2.28591159941575        4.10446890293604     
   3.95112823650907        2.12276341056186       0.312029798850719     
   3.48777990572861        2.63569894551427        4.10911679158662     
   7.34814145624059        2.52066506254373       0.243661583769538     
   1.85163873443908        2.41909277829109        1.93363050596018     
   5.76483633956346        2.59308922293511        5.73623429219659     
   5.73881463790363        2.36428868073111        2.69745129941182     
   1.79716451674376        2.22317004234005        6.32360446662527     
   7.54319778308044       0.325053998154694        2.07567598365053     
   4.01163906571414       0.275190809994765        6.04614875451247     
  0.101382343366144        4.37388587666225        2.36952802040070     
   3.51788692683942        4.36093415212657        6.37195261570936     
   3.64803246059092        4.27862842555690        1.87895593367243     
  0.123746320382552        4.38595753830694        5.88597412073628     
   7.63641382760592       0.409471069678066        6.28481052231540     
   3.85994620207825       0.368270553197473        2.65484705020382     
==================================================
     Total energy (eV)
--------------------------------------------------
  -278.649144673214     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.209626298635917      -0.112459821794402      -0.868569383614333     
  0.156569396538832      -4.844464791307607E-002  0.238447422743698     
  0.445184077732245      -0.300503577919662       0.285237654223362     
  0.396974151576109       3.035546673272923E-002  0.498367826373931     
 -0.446466153333515       0.495974770980250      -0.981478445421769     
 -0.289763219504576      -0.497736319086506       0.201571002475864     
 -0.660315508434072      -0.187245394697101      -8.672829206641501E-002
 -0.562292067981532       0.369927561049894      -0.200485972029215     
 -0.699545541847144        1.02266603972513        1.59156897869456     
  -1.44178832664470       0.321957467406482       -1.63086609260228     
 -0.951513353175391      -0.779871549241996        1.78923754435749     
   2.54584605246731       -1.13741126375529       0.628832721094419     
   1.98164021837533      -0.848402293115843      -0.948652346182297     
 -7.583798132506492E-002 -0.111081859013644       0.385491586574989     
 -0.246851373370506      -0.533297354289491       0.132906330703022     
 -0.274739963221132      -0.126990341210747      -0.285163613600699     
 -0.610085968206910       0.580799346155706      -0.221488471181602     
  0.431865326635616      -1.077398533270713E-003  0.652702476217673     
  0.475808413464919      -7.334397298720458E-002  0.829717882615592     
  0.236052698647532       0.241699080962217      -0.612917939733891     
  0.508048265535828      -4.849233149806408E-002 -0.437149928432015     
 -0.266573637842242       0.447881976204769      -0.146344304964859     
  -1.50617264974740      -0.227719276131980      -7.088581950513313E-002
  7.252115322894590E-003  0.508679518938975      -0.157565820820297     
 -0.449895045946769      -0.215226755549491       0.284712683457095     
  0.663169492041332      -0.417888365231146      -0.393603322181209     
  0.265916464998087      -0.404719934787602        1.77956137403609     
  0.211661739646558      -0.108584308093541       0.155584734080645     
 -0.931828357909121      -0.842870283477467      -0.449102895417204     
 -0.399291889299738      -0.159146191558934       0.455597154743867     
  0.105399326458923       0.221225385862994      -0.902953096288394     
  0.923491635658209      -3.905049518838635E-002  0.252892218169842     
  0.476615842375481       0.925247646793314      -0.226030975810282     
 -9.033310118091209E-002   1.73303535470752      -0.361477516691356     
 -0.171537724219957       0.481165130120618      -0.314595760553257     
  0.301761271237876      -0.457386784109412      -0.277934376783350     
  0.380244747089787       0.746407498103813      -0.119693444145872     
 -0.270194397671220       0.135325869031037       5.622961730113941E-002
 -0.522974311015698      -0.624591316122815       0.210648549920198     
  0.564829645028255       3.855392651082552E-002 -0.733201938367108     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   9.25848395774923       -4.70527692452437        7.72047220683662     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.42055406060747        10.3583729361340       -4.54992175629481     
**************************************************
     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
--------------------------------------------------
  9.983956579910561E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.81420984519261      -6.283792584457240E-002  2.749399097281291E-002
 -4.571965705848054E-012   7.90438666160318      -0.134123144721823     
  4.317859689668621E-012  4.281758132988322E-012   7.80663929354100     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.86618766823042       0.417450022325360        4.36879228314611     
   1.80085709669673       0.459186138381573       0.239970100902189     
   5.86128399405266        4.45065237188660        4.05166026313620     
   1.66464107463472        4.25561811408224       0.172863358482613     
   1.93264260940874        4.36127359256627        4.26523551176349     
   5.68577849062996        4.35014846770916       0.149953821335336     
   2.02997657050584       0.488901292565565        4.25236410563031     
   5.80174549871208       0.217301516840135       0.363415705260443     
   3.85611379733555        6.22938751007848        2.08171527420448     
   7.75112006544723        6.28395927940873        6.04726782166145     
  2.603742278177771E-002   6.37342180874900        2.06198422422093     
   3.69610574314280        6.29994309944683        6.03492108673933     
   3.72677360192185        2.38087113139135        2.26391197443801     
   7.68930333534254        2.37429184612218        6.06539245883868     
   7.69437236040950        2.38073959095555        2.23434613981238     
   3.80781064397662        2.39362632779885        6.15852018952853     
   4.04636086075361        5.97451401489567        4.10360364031934     
  8.086841127993442E-002   6.19580231530688       0.131659079056805     
   7.44673207835101        6.45804235929718        4.01982172235802     
   3.46691306973229        6.50033596154612       0.211253944606791     
   5.78021398808908        6.11906660676108        1.92734538769102     
   1.84484584500811        6.47011525134056        5.74263984152048     
   1.94337692901837        6.48402092116813        2.40421351402159     
   5.76228662289816        6.04202609151047        6.25298042657795     
  0.322146319038138        2.29710585709606        4.11850016967920     
   3.94705387029441        2.10674528392059       0.321694514133730     
   3.46981087371910        2.66109529753337        4.10918397663864     
   7.35885087049944        2.51448047800569       0.251737166725938     
   1.88645701710099        2.42268309495125        1.95786520235392     
   5.74689523013195        2.60405735809233        5.76249602297258     
   5.75362857747885        2.36049065176159        2.73385182880908     
   1.76437274070967        2.24446262750152        6.32979030082150     
   7.54982312382915       0.319554075159254        2.12601906203239     
   4.02035666732728       0.321997035380342        6.06572476161048     
  9.764371988170827E-002   4.35992362401456        2.38686065333061     
   3.51241042106572        4.31772907536827        6.36572644782545     
   3.66279643108116        4.26553929803328        1.87236323943290     
  0.109465424204082        4.38830469996287        5.92178859548567     
   7.63166065432994       0.422717244995179        6.26396609854468     
   3.84909445793273       0.356473409954657        2.64342306440097     
==================================================
     Total energy (eV)
--------------------------------------------------
  -278.560934766465     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.315613292830488      -0.144290095421404      -0.839441257856340     
  8.642020691484527E-002 -7.339026931408431E-002  0.311722214585661     
  0.285731893263778      -0.153186569919776       0.251051237467799     
  0.474701755988344       5.024873640801556E-002  0.532810372263000     
 -0.639034654642089       0.666539614697587      -0.944817084379375     
 -0.207597348628823      -0.524598350171044       8.690850092782833E-002
 -0.547996726809789      -0.201230892075143      -0.115257677524526     
 -0.473988315389813       0.382409134477252      -0.174427011529781     
  -1.19105094323265        1.05357664671577        1.84018464955648     
  -1.07578068279548       0.475185706262229       -1.42749907809840     
  -1.12831557464758      -0.721617882175319        1.66006675876314     
   2.72683439399654      -0.716448154685574       0.482886297450563     
   2.55579010935359       -1.05422375180992      -0.598884751331422     
 -0.539812235758277       3.314004036859058E-002  0.330923552805200     
  5.774672310489983E-002 -0.975781467929310       0.399869014537739     
 -0.357452274084733      -0.525888436257314      -0.696828923151063     
 -0.446893238777981       0.367947186063634      -0.229145894864377     
  0.394643062472451       7.619930545463263E-002  0.301553928511856     
  0.456412440025192      -0.160299346677726       0.855450829229856     
  0.228000252156760       0.169654648927927      -0.675271238718654     
  0.539907345979834      -7.545320245814320E-002 -0.480821125029769     
 -0.532161866859351       0.465085725270625      -1.589425865553317E-002
 -0.696531686339181      -0.200567984926165      -8.368844687913027E-002
 -0.386042998201518       0.522132329651903       2.017656481910889E-002
 -0.519977293116813      -0.174787504443325       0.148871444894069     
  0.688281198916847      -0.372271254650947      -0.396185552878010     
  0.533029889305590      -0.689072589817706        1.81561190912334     
  9.836522914165061E-002 -7.703767341250461E-002  0.206535717304419     
  -1.90108444033485      -0.833449743481897      -0.645135091361454     
 -0.228782120888146      -0.180351926700977       0.461225104409555     
 -1.547118785326769E-002  0.247011156499175       -1.05164483777119     
   1.51748137243780      -0.161860849538992       0.398535277875951     
  0.403168813887434        1.05659609195388      -0.400810766851801     
 -0.230061521942579       0.856980419362971      -0.327473758981656     
 -0.174802499305901       0.705105417163329      -0.370758217699937     
  0.281090887277896       0.452678886488221      -9.843445430337532E-002
  0.398086336621498        1.02595242719100      -0.161781235045703     
 -0.165830246244646       8.270469276986665E-002 -4.470607128960893E-002
 -0.498236514559646      -0.843886798137938       0.357509499787049     
  0.545193294102579       0.170804293421160      -0.685426319198096     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   12.1763551527174       -4.76265030678595        3.45377033412814     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.86472907505523        10.8282978104719       -3.74126553314250     
**************************************************
     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
--------------------------------------------------
  9.983956579910561E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.81391696100427      -5.610156372260275E-002  3.389465426013764E-002
 -4.574459499875385E-012   7.90407224197576      -0.127995646642697     
  4.308297448955190E-012  4.279595392916815E-012   7.81654183324515     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.87398713851988       0.423750049521203        4.37220136469612     
   1.81848205305118       0.459901188657928       0.225235499012209     
   5.86151333290380        4.44749872084883        4.08029070547568     
   1.64992419403709        4.25659299193070       0.173792749843716     
   1.93444196352786        4.35531371206125        4.27775510534908     
   5.67930506326668        4.36007159526369       0.170364263107385     
   2.01616894375873       0.486679063458428        4.25019650107562     
   5.80278196759797       0.217142060227640       0.370276628187416     
   3.85815792472814        6.23030430134031        2.08671045489612     
   7.74345369229479        6.28392761455002        6.06037359646240     
  1.988721804031137E-002   6.36150040915613        2.08607224978028     
   3.70462490282611        6.29527793721844        6.04902078395090     
   3.72746725802323        2.38377744030135        2.26127259041829     
   7.68629706499004        2.37892309780033        6.08039388255977     
   7.68929089810113        2.39573091987349        2.24603632906394     
   3.80266999800954        2.40239546949529        6.18296607702975     
   4.02512787015023        6.00918787083379        4.10625142440856     
  7.821532560613879E-002   6.19709788847285       0.163862593245345     
   7.45927364531384        6.45872562414582        4.05548542973332     
   3.49552155697235        6.50124406145983       0.203562651669354     
   5.78756502076877        6.12019158908107        1.94580380501250     
   1.84949368874318        6.46857634623700        5.75273479904845     
   1.89508250729842        6.45991254222548        2.39447285507755     
   5.78397605774889        6.03428771030165        6.23557911726703     
  0.318202894446809        2.30815908123863        4.13546860603564     
   3.95602676487879        2.08689383806931       0.326274076523300     
   3.45956833255601        2.67733314434662        4.13416540799393     
   7.36999644055610        2.50509895141529       0.266126499585461     
   1.89283906235804        2.41298349073027        1.97344768868343     
   5.72519707634455        2.61433688071091        5.79635367600042     
   5.76685671507092        2.36214330278148        2.75646654648997     
   1.75599429020823        2.26325383403862        6.34141422520467     
   7.56447487540298       0.331629176286464        2.16713053643921     
   4.02647778770267       0.381165501193619        6.07766885197219     
  9.202827376687077E-002   4.35774315661302        2.39881412485801     
   3.50940720778608        4.28214482605547        6.35910436331138     
   3.68245260185538        4.26712054826502        1.86392371686043     
  8.942041543663654E-002   4.38870465314238        5.95830042736532     
   7.61818984790169       0.423587880384705        6.24443962229825     
   3.84782260501381       0.347441211189687        2.62113566237956     
==================================================
     Total energy (eV)
--------------------------------------------------
  -278.630053143221     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.415433276318714      -0.157939062718453      -0.810534347513346     
  8.943862167700644E-003 -0.135956420648644       0.376358963489959     
  0.106735317830086      -3.365870492276576E-002  0.192212373999300     
  0.535209455304942       8.708678621037323E-002  0.571214003009316     
 -0.796369387776305       0.817866367373870      -0.899699553654005     
 -9.802849377042371E-002 -0.530155045987983      -1.968752187524716E-002
 -0.421090499188706      -0.217332599642946      -0.176572806589459     
 -0.379959253093569       0.373805942827787      -0.130156342845148     
  -1.45574237980876        1.09957215583034        1.79953838696505     
 -0.660349918337102       0.568543073931271      -0.993425218317522     
  -1.46272291288964      -0.417483692347094        1.49421254953693     
   2.62197330954366      -0.269126081372382       0.314091710856802     
   2.62549470609143       -1.04615922439029      -8.907405959556397E-002
 -0.796898556321440       3.426418726244629E-002  0.425316055557145     
  0.226971703125818       -1.28000201842576       0.532809129267520     
 -0.310396939882585      -0.927222828114614      -0.929600640963339     
 -0.250483554509446       0.138991701300608      -0.289738951204935     
  0.326768016283787       0.135474502894594      -0.189711700127945     
  0.355727444350791      -0.208016121425914       0.652546816665381     
  0.240713733249260       0.110032116129600      -0.441694676051521     
  0.381245209921874      -6.710895154085922E-002 -0.437114308377680     
 -0.602496235335864       0.450573066216403       9.571144612849557E-002
  0.336644991138469      -0.111838730115118      -3.510671366720666E-002
 -0.747340500227076       0.505582842756646       0.203251112759406     
 -0.524752516726881      -0.128398944926894       2.316567810804021E-002
  0.636953178316752      -0.217473874794680      -0.307292458227115     
  0.748980456860916      -0.932673565249380        1.32460058126187     
 -3.050071796312555E-003 -3.044729463018588E-002  0.153991323156955     
  -2.03026385281508      -0.733767915767344      -0.714268229080449     
  0.126307388974728      -0.164172540868345       0.395529559673984     
 -0.210014720270183       0.282956910933116       -1.10239799950525     
   1.52037295181436      -0.284910640653733       0.456778580980372     
  0.316547586390886       0.860793038650685      -0.476210640148934     
 -0.326619845304137      -4.888861269526193E-002 -0.347482000557700     
 -0.165023308280013       0.745566589835509      -0.357928460572214     
  0.214412258940523        1.30724232922122       8.577813931815219E-002
  0.323047773233911       0.904729506951576      -0.128166826580845     
 -3.555913481076342E-002  1.192386963274431E-002 -0.125393179031052     
 -0.404429239709107      -0.785034424056998       0.479637749074899     
  0.447996461330766       0.292051074112719      -0.579712156675154     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   14.0750877012141       -5.65047267267393       -3.01384976429204     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.67602333593088        11.6097931176871       -3.55514307150888     
**************************************************
     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
--------------------------------------------------
  9.995056308733020E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.85480744222912       4.478706187095717E-002  3.481030978521957E-002
 -4.575335674781151E-012   7.87605365021171      -1.137622959833574E-002
  4.209773819451485E-012  4.303044607884560E-012   7.91045056955923     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.81081366365068       0.534194108405988        4.12982227152282     
   1.98887498631516       0.230588307082684       0.153975748016957     
   5.84063139227554        4.35141809475953        4.34187556994820     
   1.69449969681982        4.26289540990309       0.359926533648622     
   1.84378332776332        4.42596737150941        4.20875759514329     
   5.64401820162386        4.30848002604894       0.333589225832080     
   1.83807047111773       0.429148230908352        4.06196109659450     
   5.88724983668718       0.327213313901488       0.400027293448784     
   3.79748997216263        6.30710135020393        2.25853543511061     
   7.79652015962796        6.40823573585823        6.32238319008717     
   7.68441231895244        6.32125106381760        2.26320796835769     
   3.84571480011295        6.37050636684669        6.17329547376048     
   3.86838751689185        2.37058581708536        2.21153517810980     
   7.69876566033020        2.39308720209024        6.37456417185222     
   7.78177345942990        2.32280146370581        2.29882410491915     
   3.82195457097547        2.32243490124769        6.18150384386821     
   4.03692091716230        5.95476619581572        4.19855093154390     
  7.316059569547227E-002   6.34162733673709       0.344942777989405     
   7.44634445979679        6.44063161214404        4.32746208674651     
   3.79208320963184        6.64492584116577       0.227176081638534     
   5.75868606236528        6.22219458559203        2.17607405019861     
   1.86494961292747        6.58949383875378        6.04218794077291     
   1.88272592184158        6.44437546450930        2.50136575758357     
   5.72560481025593        6.04468094404070        6.51971192727175     
  3.923333288712463E-002   2.17271617164384        4.28964609734760     
   4.12955504770138        2.24847460270978       0.283302990125856     
   3.53056395983235        2.53086344709502        4.23389358164555     
   7.51566357404342        2.56930069651338       0.382853657221361     
   1.81525723873942        2.16930646974666        2.04683026375925     
   5.78075441844683        2.62463941677420        6.00162547413684     
   5.74407655149212        2.58282038704540        2.49556064715226     
   1.85570858118964        2.06326673618434        6.45348220506228     
   7.58790753653043       0.459725768461059        2.32851597828687     
   4.00488750751976       0.479591046891956        5.86178665138002     
  2.966075513826026E-002   4.32501912333501        2.32964185959776     
   3.55814427602120        4.38699765140617        6.45030499735716     
   3.54155046583130        4.38728461555846        2.08247100502628     
  0.199849198094653        4.32730539405299        6.16592934493825     
   7.40441231975610       0.411556623220183        6.40509783396179     
   4.01529862550683       0.427109446890412        2.48335687399303     
==================================================
     Total energy (eV)
--------------------------------------------------
  -278.725492537043     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.379442122255896      -0.261493806430448       0.834226672364207     
 -0.713879694682444       0.964737120661928       0.649974368995748     
  0.418266297199392       0.398962224926513      -0.283530997779174     
  0.418783349245484      -0.191465518465994      -0.417646257073606     
  0.101682596993382      -0.185011347675346       0.301441968442123     
 -0.104561103282139       5.406196909074487E-002 -1.192779340368246E-002
  0.135154716890680       0.442218200850361       0.791310527128694     
 -0.654217274983451      -1.209837065547223E-002 -0.116341926588849     
  0.812123141571225       0.193813640440123       1.440168842572290E-002
  -1.69345115828581       -1.55907065749751       -1.44269175174443     
   1.09728035509399       0.284260174759631        2.28618531079566     
 -5.809187458276265E-002  -1.13939010000571      -8.876041762837612E-002
  -1.80266250596558       0.470245663842704        1.15617919701324     
   1.22634974056654      -0.256540445243198       -2.02100774269096     
  -1.20415971624724        2.45703312332774       0.805767896966123     
 -0.569854463622863        2.19600296774509       0.481019883190704     
 -0.590053372315782       0.739860656709321       0.479438861006214     
  0.454561428393149      -0.163455611119784      -0.821870507259197     
  0.442242963890437      -0.186631415180708      -0.211848130241820     
 -5.675458327033285E-002 -0.296124894377058       0.684295834044782     
 -7.469949522196274E-002 -0.324774942768394      -0.611645353228315     
  0.153944065805377       0.200090646303988      -0.309200922537313     
 -0.973846773261277       2.924354942403606E-002 -0.399900365089323     
   1.30767104564000       0.314063338556709      -0.346255633278870     
  0.104402368233414       0.294946404984712      -7.313123793161608E-002
 -4.323479290045350E-002 -0.473750170235538      -0.553221700742382     
  0.154820526142107       0.196036139261739      -0.297673200520428     
 -0.208043423681721      -0.195737737131717      -0.235438685802539     
   1.22902332110191      -0.225426919459855      -0.417006558970303     
 -0.302410793854191      -0.123610042937272       0.420656113560106     
  0.918532755222680       5.365214093433432E-002  0.104717619713949     
 -0.257851327438423       0.135374705109230       0.170726496509244     
 -0.247990382799239       -1.49588833940457      -0.494284779784259     
  0.220019154687430       -1.67303069226699       0.223121739291925     
  8.508536921626884E-002 -0.294908624795715       0.213164970572573     
 -5.328001059657092E-003 -0.269183178040590       1.791099631509361E-002
  0.307436571788170      -0.865479393353288      -0.486971329504742     
 -0.289143353821764       0.221754958802553       0.150428652185732     
  0.135121170066377       0.823209391601794       8.169795930966071E-002
 -0.256211394340531      -0.273032764488560      -0.219828261970787     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -12.2105451656238       -16.9058833191189       -29.5217693417529     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -12.1162554781069       -2.66274618004633       -6.92768215133531     
**************************************************
     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
--------------------------------------------------
  9.995056308733020E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.85538302768887       4.189395388445553E-002  2.930693625829880E-002
 -4.565862256362813E-012   7.87068618441161      -6.677768203587811E-003
  4.211729359710039E-012  4.302095846764167E-012   7.91007449760652     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.79987155333884       0.531537201181242        4.11516525669061     
   1.98760861430163       0.213884935526344       0.161266237972721     
   5.83873342288997        4.34311527998587        4.33752198151701     
   1.71074891035060        4.25859781544129       0.369976969285720     
   1.83976353923465        4.42500681699155        4.19837660516189     
   5.63809479373306        4.29587682947885       0.337721589648337     
   1.83307325036321       0.424927325174302        4.05543865262623     
   5.88972303122507       0.327126812933342       0.394091675910044     
   3.80177276742081        6.28843893217068        2.26156990490614     
   7.80373733133695        6.40031535548267        6.32581180105186     
   7.68576692439218        6.31131341261262        2.25601921274733     
   3.83662414705827        6.35992408039407        6.17736808520139     
   3.85818896240191        2.37829638076895        2.21295187913452     
   7.70833019468734        2.38638600428929        6.36477372016789     
   7.79460549634237        2.31996525649046        2.29445508206392     
   3.81954055916672        2.31921488131041        6.15834733633331     
   4.00450900611739        5.96349251311065        4.21328741782696     
  8.654686514480332E-002   6.32468857842588       0.327870838427603     
   7.43769840761431        6.43948432160098        4.29932799095907     
   3.75319959427540        6.64095558819657       0.242465842753804     
   5.75929094087097        6.18923004937724        2.16297039274344     
   1.86045888563641        6.59290884988716        6.03695012162287     
   1.90133962180563        6.48861012377872        2.49479894426545     
   5.73956393851679        6.03039012469781        6.53537396304822     
  4.604190704300968E-002   2.15278052389927        4.28296915070957     
   4.12526788659942        2.22634716148200       0.291622553408830     
   3.51064503078629        2.55746812691779        4.24816024582963     
   7.52256035081101        2.56462434809833       0.377993926608331     
   1.79861891228817        2.14730967892958        2.05095929634713     
   5.80180960702265        2.60125175301447        6.00156133194317     
   5.72573052208658        2.55589037456224        2.50846191963972     
   1.86514654291358        2.03812155289814        6.45628091397747     
   7.55090085862328       0.424633490897546        2.30835394955264     
   4.01831489574734       0.426335522113729        5.87486866312592     
  4.538755173435775E-002   4.30933776577972        2.32947867572444     
   3.55869493497411        4.42380966124861        6.44810538307344     
   3.51994197494765        4.35557283133562        2.07421883769179     
  0.204569568841348        4.31482547696572        6.20454087567461     
   7.40799577611171       0.417629019965254        6.41202096640314     
   3.98861135217492       0.431356670701114        2.49412553861392     
==================================================
     Total energy (eV)
--------------------------------------------------
  -278.776662828604     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.417888325340678      -0.304574173490550       0.888073268396163     
 -0.845753943436904        1.18042083852185       0.678432455661535     
  0.352364063606438       0.469757177414742      -0.213335299522687     
  0.286485145680519      -0.210674046635919      -0.540980983221422     
  2.265022849513225E-002 -7.828847070683224E-002  0.393936509384895     
 -2.398778827782568E-002 -9.895203864108203E-003 -7.858585966170172E-002
  0.172163946573655       0.449907323693757       0.893773577774189     
 -0.759117445662389      -1.601834153374730E-002 -0.148971685410373     
  0.697885141970590       0.513932045972335       3.417344674441083E-002
  -1.87412793989738       -1.47901636149308       -1.69940795728053     
   1.11208797078940       0.219955810521466        2.05870753708429     
  0.212037809912439       -1.06356782358302       0.104886264185141     
  -1.87023426793172       8.310064811382146E-003   1.05502858887890     
   1.31833018793200      -0.309558405407830       -1.82423329702350     
  -1.75643516839789        1.79177881520072       0.746586525284292     
 -0.387248742127110        1.52442552641421        1.02523612766625     
 -0.305870039568886       0.454950040617228       0.321418142784782     
  0.436500763833743      -0.186261770366028      -0.355127562653042     
  0.494434003522442      -0.289655994189199       8.263233361779722E-002
  0.299946017350073      -0.532843952672422       0.453182458393343     
 -0.147976430482361      -0.379080031341159      -0.579694743864651     
  0.134606591739928       0.164847502912102      -0.340342668142178     
  -1.22354878346788      -0.312581445745686      -0.503814654081015     
   1.02668128640664       0.366326042007176      -0.395530746639086     
  6.264023962056646E-002  0.398511366047267       1.043700768085397E-002
 -6.053965562124053E-002 -0.337141152059691      -0.700142885997939     
  0.250381877044472       6.105338026166729E-002 -0.554869125077855     
 -0.245636049136478      -0.209486421470750      -0.245476903243058     
   1.60403969235873      -0.204413942864375      -0.438084117254936     
 -0.662776452463702       1.357908382051770E-002  0.307081459948382     
   1.15626140033642       0.229529985066239       0.105248004834494     
 -0.265018239573128       0.263115319265314       9.720267475178263E-002
 -0.100391699562422      -0.636623053374121      -0.491979255675492     
  0.178996081430035      -0.473884936746921       0.164095988804434     
  8.872078894455711E-002 -0.261439223353703       0.262845254902791     
 -4.307889564009750E-002 -0.885933623691191       7.518920589772371E-002
  0.384116122329452      -0.477739988987127      -0.319369775401916     
 -0.204071099474861       0.353065670252819      -0.118242910951018     
  0.198337787804962       0.529581192576548      -4.395118663195583E-003
 -0.139544409568235      -0.342778442836959      -0.198505127913310     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -8.72927594429208       -17.3030901098517       -27.1620443886355     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -12.1712052066869       -4.81298857648897       -5.38314886573158     
**************************************************
     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
--------------------------------------------------
  9.995056308733020E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.85554205022646       3.760783612577249E-002  2.365602550799902E-002
 -4.553721244114412E-012   7.86472762249169      -2.438336389835085E-003
  4.213570979565614E-012  4.293906319922833E-012   7.90968700397443     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.78972847495566       0.526365744326905        4.10261352179057     
   1.98375657466998       0.200285090898156       0.170289626061231     
   5.83752253458314        4.33594728382397        4.33131316974707     
   1.72722332651026        4.25328684357562       0.378040466162887     
   1.83516572959632        4.42244789877576        4.18930326081161     
   5.63259731960481        4.28201412608519       0.340770273487237     
   1.82858050029495       0.421092706133021        4.05085838809744     
   5.88975567533410       0.326884468472674       0.387139628305669     
   3.80838961879065        6.26930594336109        2.26373941476314     
   7.80629930674042        6.38706187910137        6.32408266428114     
   7.69024564946985        6.30035172823733        2.25342245532301     
   3.82672374035034        6.34629941897610        6.18140838077059     
   3.84430980827342        2.38374594195345        2.21721376830095     
   7.72084318536673        2.37763121444518        6.34906627537231     
   7.80300354259935        2.31987156700110        2.29072422634829     
   3.81547511772524        2.31825729054211        6.13829377887776     
   3.96643830736481        5.97711170981761        4.23192763987782     
  0.106896033004473        6.30385572688230       0.305667980143663     
   7.43510148796912        6.43405075980576        4.27393382213498     
   3.71738443379463        6.62795558414612       0.262057664809063     
   5.76245751628019        6.15066621421944        2.14193034498780     
   1.86007254535987        6.60013465219934        6.02700697089797     
   1.90359663065180        6.52777249881504        2.48259720902282     
   5.76992607139867        6.02152410792312        6.54788316046438     
  5.399932530017680E-002   2.14070370666359        4.27704327790770     
   4.11954481457837        2.19723241712371       0.289869010941951     
   3.49512871470101        2.58649852698724        4.25438765826527     
   7.52588500549347        2.55528433520550       0.367828959185379     
   1.80542149813871        2.12196977207884        2.04626688163821     
   5.81288659063026        2.57544710216690        6.00684112581283     
   5.72460115366090        2.52727903238149        2.52292940305356     
   1.87103610329362        2.01478187697666        6.46183590760450     
   7.51185384682956       0.377642779427870        2.28148917965024     
   4.03729452335433       0.366267731471499        5.88870285050998     
  6.230049099424123E-002   4.29374165592386        2.33039027044924     
   3.55758503517116        4.44723456030932        6.44735125552691     
   3.50283765066142        4.31935737802283        2.05976487042462     
  0.202131731206235        4.30486375781490        6.24237879159173     
   7.41268904269847       0.431598108207153        6.41781907064716     
   3.95890990693787       0.427729976488522        2.50194306741541     
==================================================
     Total energy (eV)
--------------------------------------------------
  -278.803530237841     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.429478318631856      -0.319648113118035       0.925829712761298     
 -0.936897105830276        1.36758121561457       0.698742695858642     
  0.267099871184046       0.476646263629181      -0.125244926379945     
  0.134021889922415      -0.240778149820542      -0.660432906557946     
 -3.941358115970321E-002  3.204108874920668E-002  0.468502395858610     
  5.088678375848660E-002 -0.101643771289997      -0.163790987480640     
  0.221446966267562       0.457308148333070       0.964343337958091     
 -0.856409844617670      -6.098509939633194E-003 -0.215137418126299     
  0.355934325223564       0.764480438346549       9.493339338746859E-002
  -1.88697000397636       -1.21900609956992       -1.84588742447134     
   1.07754886254314      -3.623857207021363E-003   1.59387282211750     
  0.521375515656799       -1.00683616237831       0.367660414835206     
  -1.58972200775912      -0.576744694163787       0.802229623490074     
   1.22795777932130      -0.292387983878023       -1.52885206457831     
  -1.87069445884225        1.04097291023406       0.557971506362214     
 -0.205280809076332       0.865063905988814        1.50531970627070     
 -1.670699613263916E-002  0.124495259157393      -2.526067413240143E-002
  0.378115997683309      -0.201278695492694       0.260776215335549     
  0.486647496692597      -0.365998038166008       0.288371856272304     
  0.628805366811508      -0.753383994749278       0.244394826420461     
 -0.209143700898825      -0.423517766163699      -0.481683616692128     
 -4.115613784088058E-003  8.464203961581158E-002 -0.344465496760853     
  -1.20481188618236      -0.664799641703772      -0.563441134895758     
  0.586932588022804       0.350644158595306      -0.427416038137560     
  3.873893622924601E-002  0.465900022373426       8.842694538288540E-002
 -5.789272558247142E-002 -0.183422927191465      -0.648208860177715     
  0.325394660928492      -7.455931754009490E-002 -0.720343976295969     
 -0.247377549116012      -0.204128064802930      -0.198779992252837     
   1.41605696106126      -0.151541495148363      -0.395002118777963     
 -0.779025448129537       0.196584528889011       0.136137475913293     
   1.05757154477099       0.374997307406658       6.230035992504259E-002
 -0.308829344454665       0.372857356143928      -1.915805722052292E-002
  0.106332543592127       0.416709525213477      -0.413919578920492     
  0.144017208135341       0.797107627628691       7.185603136485696E-002
  9.785832288150111E-002 -0.211395675839268       0.303758155322518     
 -7.683105987485622E-002  -1.42353704314433       0.124146849031826     
  0.476374287822262       0.110973361351169      -0.119917565192971     
 -8.033469641381966E-002  0.505181404071398      -0.394555240788022     
  0.294454013058898      -2.246243371516120E-002 -0.106984037842957     
  3.638502214734934E-002 -0.366629977347942      -0.151207001813736     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -9.51703815230140       -15.2169862093521       -24.0337279284692     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -11.5005501213566       -6.92690555114245       -3.19717802613397     
**************************************************
     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
--------------------------------------------------
  9.995056308733020E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.85528822326985       3.166318012844108E-002  1.898700405447996E-002
 -4.553087478249939E-012   7.85822597393596       5.314845234010245E-004
  4.211732704265981E-012  4.285581820755544E-012   7.90886624708764     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.78062891032886       0.519442735021547        4.09266973392558     
   1.97734977846359       0.189444779505059       0.180292049814960     
   5.83627686418958        4.32867374851471        4.32448735467353     
   1.74374190453558        4.24657575578855       0.384015133696049     
   1.83024724772528        4.41810737060257        4.18023651743935     
   5.62856253585857        4.26665523365444       0.343983105890305     
   1.82454138568261       0.418169163548149        4.04811648259433     
   5.88785266821157       0.326994300007687       0.381347407173399     
   3.81617000299908        6.25095891061880        2.26529301623147     
   7.80403592158392        6.36763801217618        6.31798093818360     
   7.69782431688379        6.28735280741878        2.25302954187886     
   3.81850113278024        6.32951726095077        6.18537722527632     
   3.82649859253364        2.38621762025511        2.22315643240311     
   7.73561147738221        2.36695978370588        6.32977395983566     
   7.80713631512021        2.31972756920155        2.28724103231335     
   3.81011133998801        2.31768273442953        6.12239712146858     
   3.92775452039023        5.99240963526712        4.24887772271727     
  0.133505134377397        6.28364618135589       0.282385889080337     
   7.43646388532870        6.42033067719614        4.25277825100247     
   3.69184490255686        6.60625732026482       0.286345135381143     
   5.76419025901869        6.10457501758856        2.11446649448187     
   1.86072894258188        6.60638434278392        6.01256300701480     
   1.88828584674695        6.55573914789348        2.46000276189802     
   5.80860846097761        6.01566635753093        6.55081840887730     
  6.063866564687809E-002   2.13354813191807        4.27358901929544     
   4.11102337138892        2.16175470689486       0.278789262020135     
   3.48466222664389        2.61251996312861        4.25097898874177     
   7.52775561685789        2.53959327215689       0.353657702163340     
   1.83238065260342        2.09409718195150        2.03484853670375     
   5.80910188159576        2.55314511107444        6.01087899174807     
   5.73794231333026        2.50243799709018        2.53862813857077     
   1.87497616754274        1.99362196992024        6.46423651435549     
   7.47306046271061       0.333770604812182        2.24842333529554     
   4.06157297502375       0.317965601182018        5.90081507969506     
  7.954903099827407E-002   4.27548685259296        2.33498854331461     
   3.55425006017206        4.44790479934591        6.44659844590346     
   3.49156030829963        4.28295043596117        2.04159060843061     
  0.197613305639913        4.29878889635245        6.27153689405584     
   7.42099942070876       0.447860806338696        6.42024355844363     
   3.93001476453787       0.417757311512892        2.50711367532601     
==================================================
     Total energy (eV)
--------------------------------------------------
  -278.781245069633     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.433060612226483      -0.324313380532031       0.944841406245913     
 -0.936763314069237        1.45815429037621       0.683825918435502     
  0.189354365356564       0.453534912639901      -5.923312131950258E-002
 -3.040638172161532E-002 -0.252403078421241      -0.781373700448109     
 -7.506673690463120E-002  0.143970952156009       0.541538001648869     
  0.106354207306804      -0.204598098806926      -0.272099756129167     
  0.280507982823014       0.412947905027232       0.980103883258221     
 -0.937976424230430       2.505856075693135E-003 -0.337313183297469     
 -0.122746571899055       0.924769609739530       0.168565741201816     
  -1.70680522872207      -0.890010602490089       -1.91556789199621     
  0.935197442065098      -0.328954364886070        1.07119217308347     
  0.679228371182710      -0.987224838036492       0.605201671901675     
 -0.965421483531493       -1.20894974635559       0.466711121158798     
  0.940970390121895      -0.201501126052285       -1.21480485268996     
  -1.60722036226343       0.425407946718750       0.312114404954296     
 -7.921320185935790E-002  0.426304900904754        1.84787216382637     
  0.214686346997005      -0.164688026662338      -0.387655009569682     
  0.288164777967809      -0.214337592422127       0.829498931076280     
  0.437935476417533      -0.384421619510426       0.418736226880052     
  0.835326052897362      -0.889585529324674      -4.141628837046919E-002
 -0.180573532888385      -0.411356198381079      -0.320943629708380     
 -0.116872222563577      -1.011047533795078E-002 -0.300989876830834     
 -0.945426411859826      -0.930913341262338      -0.521078431755437     
  0.101849298943655       0.265507960163605      -0.415811673379787     
  4.625765564180036E-002  0.498743573070504       9.712227656326276E-002
 -5.377547539249514E-002 -1.503516402563890E-002 -0.428910338571987     
  0.365295862359433      -0.196605597682062      -0.777798743481535     
 -0.216998727586636      -0.170869879761523      -6.927977352756856E-002
  0.708573495078558      -4.545205360559347E-002 -0.301707023074957     
 -0.609408664935828       0.345705977316161      -1.060693873585084E-002
  0.712226507855199       0.474922671680783      -4.364871023167732E-002
 -0.356967574987357       0.476946630016646      -0.149937437406970     
  0.318382687236886        1.20432859039900      -0.256453975381648     
  0.116896672368259        1.74122098581116       1.167188179670215E-003
  0.106285079159759      -3.800986623706035E-002  0.303482832061654     
 -6.408512531208371E-002  -1.74643267519009       0.150730982259034     
  0.563883233179645       0.759378990202686       7.088983613545587E-002
  3.409858937895311E-002  0.588278576311261      -0.613704501590396     
  0.329403275604123      -0.632497812872538      -0.183456335392868     
  0.248922179396690      -0.352408716597952      -8.722467396178581E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -13.5666820888143       -10.5442278989974       -20.5373115849545     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -10.1329603070929       -8.52704676259431      -0.729119908187236     
**************************************************
     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
--------------------------------------------------
  9.995056308733020E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.85550778684425       2.564896302945437E-002  1.399349032310236E-002
 -4.561096513827808E-012   7.85111457968900       1.058410525538886E-003
  4.214164330652432E-012  4.282198060274402E-012   7.90806981929341     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.77283521521348       0.510461901242702        4.08454960295336     
   1.96789134109119       0.181897010912752       0.192251478990238     
   5.83553409796209        4.32077948078203        4.31409389350791     
   1.76041942248934        4.23778132117427       0.385985632879302     
   1.82508498588678        4.41397944448349        4.17010237668768     
   5.62595694720453        4.25108285623344       0.345623669385914     
   1.82190459550755       0.415431010574469        4.04814735722285     
   5.88359691182135       0.327099719138807       0.374997836157730     
   3.82428246619657        6.23511953539193        2.26597722940676     
   7.79831172971928        6.34598945623413        6.30598823498914     
   7.70986451315380        6.27296463047949        2.25274171998710     
   3.81147910741330        6.30968605328507        6.18872003113038     
   3.80660754947717        2.38616566664571        2.23084557112489     
   7.75317702869828        2.35558692193776        6.30626263650105     
   7.80810910472593        2.31976983129611        2.28367740700174     
   3.80427168001209        2.31811704718136        6.11090685128364     
   3.89209755746442        6.00707683340358        4.25823597075023     
  0.163771848795506        6.26113171607603       0.267088013948818     
   7.44490552047279        6.39929318294286        4.23963989338604     
   3.67839317120733        6.57350103665600       0.310241127197088     
   5.76339382844755        6.05228354900702        2.08289409291894     
   1.86005612773967        6.61040459965612        5.99130520792777     
   1.85921171129100        6.56802155149901        2.42875718278696     
   5.84518888857828        6.01391554585476        6.54501866977187     
  7.077389697804762E-002   2.13049705339496        4.26941995949224     
   4.10251243576334        2.12442116222997       0.259123309171888     
   3.47706252034801        2.63428652433464        4.23524638073941     
   7.52962708196296        2.51981180252667       0.336932664682710     
   1.87001326720181        2.06654631887384        2.01996049907503     
   5.79642198530541        2.53921726389257        6.01260551592159     
   5.76096020499976        2.48332606683029        2.55149782964958     
   1.87549082970433        1.97675720463746        6.46437382623050     
   7.43846685125153       0.305211569994055        2.20984682710837     
   4.09232382034814       0.293587680088055        5.91222927292079     
  9.896693634851146E-002   4.25962310640218        2.34218530959357     
   3.54966593512400        4.42679073197844        6.44824693777706     
   3.49080096487934        4.25569151051749        2.02520560352292     
  0.192728792960824        4.29828727932155        6.29029155124687     
   7.43298408214286       0.459244270857183        6.41935975404350     
   3.90836498741634       0.401175860728151        2.51158078465248     
==================================================
     Total energy (eV)
--------------------------------------------------
  -278.785639702077     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.458041437634668      -0.314449135290777       0.942509586875197     
 -0.823112171328550        1.42408909777170       0.611452422126456     
  0.126329154417729       0.413954311783865      -1.532336205990030E-002
 -0.187800060186562      -0.252181713704807      -0.867797780496138     
 -9.047888440713114E-002  0.240387906557086       0.622219798186089     
  0.154612814681258      -0.319132585671478      -0.399901452778622     
  0.344040766707697       0.320348297026860       0.931564739198566     
 -0.996513032947221       9.671831438149738E-003 -0.495654368991829     
 -0.562534554916226       0.950734279426236       0.223303016235719     
  -1.34347874592587      -0.593233538451219       -1.77657755679133     
  0.610025552510232      -0.550515040715584       0.597166004940621     
  0.720915520161374      -0.790366760333695       0.707486052172066     
 -0.130293280670673       -1.74208957515612       8.774693501679252E-002
  0.524969917435776      -4.283547587797459E-002 -0.871369557740345     
  -1.21611473047498      -3.936730755163648E-002  1.828831748823604E-002
  1.889471086529762E-002  0.149172938588001        1.97292200481239     
  0.384516869800535      -0.373002403992380      -0.611432538399852     
  0.172479710798602      -0.209940295156265        1.06348164572711     
  0.349051024841117      -0.336038278119462       0.442283395472138     
  0.850602593902905      -0.874727632989564      -0.378017652110774     
 -3.395055397041082E-002 -0.307654928921690      -8.770160526643847E-002
 -0.118674635514259      -0.108453613798767      -0.186010359855966     
 -0.504570179978322       -1.01854129458667      -0.347230689325031     
 -0.392988484550917       0.130065720488851      -0.368501755057542     
  5.884198095058644E-002  0.504827959532265       6.332441527088681E-002
 -7.666899044971823E-002  0.153280647856694      -0.114599249400197     
  0.393233650322868      -0.310950213135684      -0.619010650060836     
 -0.162959409453532      -0.119856857128423       0.111350916575474     
 -0.201483213682081       8.006184231211101E-002 -0.202938062388159     
 -0.296647151371605       0.437506493060622      -0.139897324312754     
  0.253673051801356       0.533700401632464      -0.161932654286535     
 -0.341579516053073       0.558512331554642      -0.277095838906261     
  0.501178805693690        1.51254256194973      -1.973689894747007E-002
  1.720163888895834E-002   1.99608197031473       5.629659108805854E-003
  0.102459232661361       0.188480997349914       0.273331603750833     
 -1.642735229907826E-002  -1.70416530374072       0.113102633208435     
  0.595904243470868        1.23184951390725       0.198079554881330     
  0.123512668935675       0.526904351563914      -0.771386227364877     
  0.300437848066962       -1.08623197960900      -0.234199230413665     
  0.426154993310967      -0.259658716360046      -4.039583189238684E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -17.0934930220540       -6.91768762753537       -18.8369595121930     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.44024865207083       -8.72333403664819        1.82463782051691     
**************************************************
     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
--------------------------------------------------
  9.969973324322173E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.80286613554809       3.595315705833172E-003 -5.361256976275216E-003
 -4.801194351558085E-012   7.92522587391236       2.437727704991588E-002
  4.249329223306472E-012  4.223028139424524E-012   7.89057618571020     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.76960242937681       0.253452672255669        4.17170923415037     
   1.53829120816210       0.258769259809899       0.260523138085180     
   5.83076492596329        4.27969875093095        4.06938555558294     
   1.71046270882654        4.11860279349299       0.250743063018675     
   1.97767694946709        4.26407949133998        4.24482277287733     
   5.74228061413502        4.19820368442048       0.147215173658033     
   1.86665330357486       0.377781206249994        4.34242737928285     
   5.60146614375136       6.888294573005395E-002  0.234528316470072     
   3.65987169709885        6.27954643060829        2.19147489627959     
   7.69778526994664        6.19462737776488        6.14108372882955     
   7.61220880946044        6.18831810473933        2.19448392607102     
   3.73044457743181        6.16935881535851        6.17650792123951     
   3.78142037382260        2.28722352772553        2.18223747147764     
   7.57860188108290        2.24285159971385        6.15450055783545     
   7.66125066487088        2.21028658417364        2.26256341816047     
   3.70294362400633        2.29124979380865        6.16322493465783     
   4.00293832076556        5.99786006103010        4.16661445762018     
  0.232518783597791        6.01657351543107       0.187121614317061     
   7.35554526216588        6.31487053978607        4.16612051657051     
   3.49849854057113        6.29278430876236       0.261070305927106     
   5.72608217781232        6.05823076824080        1.98815331950882     
   1.77271285978539        6.37548894162502        5.91459143688419     
   1.83671193523243        6.74101543068032        2.46885955765872     
   5.65844197404288        6.07345193653663        6.43511334260462     
  8.670284023024061E-002   1.91576739355654        4.19576545163426     
   4.08040763560905        2.07027155429790       0.254547623335307     
   3.40608958961405        2.36920406691785        4.21029493125178     
   7.39376355521959        2.40192501781710       0.262427445515257     
   1.77789556248072        1.94939721407059        2.01967497784270     
   5.65424247250751        2.50032431121169        5.93687596648604     
   5.66887601730380        2.46924152851482        2.37839790210063     
   1.78450755569614        1.93674952995305        6.42101397335113     
   7.23496368352141       0.195178731563744        2.09291217696988     
   3.93221175855370       0.258450183701697        6.03398510205537     
  0.218635520952459        4.22047265408724        2.43259318572813     
   3.47137608266303        4.24536601772580        6.35185842215194     
   3.45398879668385        4.29331115024516        2.10314343693748     
  8.615921222797511E-002   4.16232373006950        6.09958656233231     
   7.47160693803280       0.224994647446461        6.28512777908410     
   4.04165913404334       0.347448174365198        2.33283993716579     
==================================================
     Total energy (eV)
--------------------------------------------------
  -279.041149947861     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.420654404150607       0.178408677454018       0.199440693033428     
  0.605479079784745      -0.402138746915623       0.106823371234766     
 -0.161612776505840       0.148310433753309       0.318831392955407     
  0.284157844241111      -0.367746482756167       0.174538832888548     
 -0.671656313388924       0.504371853069636      -0.244102986474404     
 -0.515701597944780      -0.202042107448145       0.307803110806647     
  0.450311399963338      -0.334553386099624      -0.417621498401789     
 -0.179431187066388       0.566410031159553      -0.235329586126782     
   1.42029143352155      -6.720520521542636E-002  0.723715657213051     
  -1.33992037224616      -0.440215568411949      -0.238958234948747     
   1.85925367402257       0.522794546855405       0.534453858408537     
 -0.205502552862423        1.15637018381660      -0.308150044403232     
  -1.33047622276954      -0.583213506314714       0.348385469326160     
   1.00276762573600      -0.841437186783940       0.220104392633256     
 -0.424176168502562      -0.156489235724394      -0.786560557223196     
  0.738483853802500       -1.26638484725440       0.580530980542981     
 -0.187514648770988       0.175605396366847       0.340649556289739     
 -0.824191124029370       0.292698038269642        1.01430446044347     
  0.212728936953650      -0.261368045916167       0.183483023938018     
 -0.262038006551716       0.442732785444705      -0.266449638558927     
  -1.15239643917381       -1.04873560001186      -0.498762682977181     
  0.771898859160669      -2.233108226394843E-002 -0.277181843068516     
  -1.30159499242108      -0.952611511138951      -0.216883226542907     
  0.856326436547431      -0.419390896313869      -7.289783231234456E-002
 -0.792042562599474       0.899848440006008       0.229506204577081     
 -0.450663167107875       0.580666790714354      -0.373562232442219     
  0.617428281355132      -2.310690705962636E-002 -0.378691202196663     
  0.338400890870739      -0.207014371522238       3.356941570830541E-002
  0.595535030445778       0.243814344675677      -0.161526720150273     
 -5.185709214345628E-002  0.228342410036020      -0.441556397164408     
  0.826284174572094       0.690616724400153       0.619027455016210     
 -0.346589841551611       0.679099460310373      -2.010077490023950E-002
  0.724382192594070       0.857798584947049      -0.385480839946243     
  6.584967197371444E-002  6.936929591846708E-002 -0.237007013955717     
 -0.524167574252438      -9.162955719834447E-002 -0.135742029397492     
  0.120099843563158      -0.511193284963777       1.755942828349405E-002
  3.797034948677719E-002 -0.305571966844643      -8.805388302269229E-002
 -7.584209301457023E-002  0.672064317283816      -0.539757286943686     
 -0.290082223520696       0.279233621737813       0.242884709033807     
 -2.521440954399104E-002 -0.678007240855235       0.132563545506911     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  6.527678291222361E-002  -32.3977444495276       -29.3146503879603     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.37050703677756       -3.34223651761940        3.90857771247058     
**************************************************
     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
--------------------------------------------------
  9.969973324322173E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.80288747385272       4.356981445287595E-003 -4.878438965103014E-003
 -4.806675024609464E-012   7.93420667604956       2.492764880214048E-002
  4.250863908403784E-012  4.218095800294764E-012   7.89302916552234     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.76560622959809       0.253117148929328        4.15293439508094     
   1.54265446756472       0.246980499756782       0.255955248833030     
   5.82918436481032        4.27791764013231        4.07843255035973     
   1.70908618051144        4.11837319067582       0.251464099155568     
   1.96618652615486        4.26381180014207        4.24049992309652     
   5.74594521087767        4.20463204594100       0.142541803930090     
   1.87252509708363       0.380332683347768        4.33086901465028     
   5.59774057315833       5.861399642333119E-002  0.254651936025727     
   3.65101827033658        6.28297631668002        2.19666332599570     
   7.70223774724286        6.19411432901614        6.13973020570813     
   7.62037704284021        6.18791121099847        2.20717580761647     
   3.72756280324993        6.17095201199552        6.16180151316542     
   3.76999633752408        2.29730311826179        2.17308640997830     
   7.57984229023597        2.25128894148031        6.15602305292195     
   7.65328759819416        2.20344508628223        2.28058544089389     
   3.70672194211979        2.30193610279449        6.15862326592917     
   4.00950469156868        5.98137991847570        4.15499962173385     
  0.173468972843541        6.00688664442520       0.187234359650511     
   7.33462057467791        6.32785343245549        4.16294949631250     
   3.47674448737751        6.31964884363814       0.285671216933546     
   5.71036743391845        6.06229770229115        1.99366328601581     
   1.76715133955732        6.33587621558174        5.88897568858103     
   1.86361623524835        6.73653212686543        2.47982425616760     
   5.69026688980588        6.07691966630919        6.46566096899458     
  8.882975816426246E-002   1.92451058974597        4.20054161117078     
   4.07568585379812        2.05991038051285       0.247343814179885     
   3.43362312791175        2.35144721405145        4.23421007307349     
   7.39256549113865        2.42970667987634       0.256196141071195     
   1.77488800506022        1.95849508048526        2.01129604831489     
   5.66736209442182        2.51550700258382        5.95448897812332     
   5.69163583352440        2.47849557568867        2.37076767141493     
   1.81045140478936        1.93679431488463        6.43809547157327     
   7.25128429013078       0.174201147445234        2.12306037982871     
   3.93871949794812       0.238181137173933        6.04127137665014     
  0.210092554252296        4.21476525181221        2.43901508956239     
   3.47326330442714        4.28224546574879        6.36649792818882     
   3.43075391878668        4.28029374154446        2.07481746789832     
  7.282542687085632E-002   4.17741381797376        6.06770280807649     
   7.43150554856204       0.227025156531583        6.30408872460087     
   4.03623845483738       0.329119527674292        2.32800409242002     
==================================================
     Total energy (eV)
--------------------------------------------------
  -278.971726621374     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.474571210455361       0.181706524549151       0.369283769795825     
  0.545106749006640      -0.365950180505651       0.125752988166081     
 -0.111670018626085       0.172556351155586       0.281425163401972     
  0.134851610500511      -0.318111281184243       0.107956318797735     
 -0.532384475231668       0.353243863552228      -0.229768223659462     
 -0.543758444392461      -0.160737996784595       0.400490796287433     
  0.429666780688600      -0.332078837134276      -0.284460387673538     
 -0.155504259426526       0.533022480731194      -0.335419610104273     
   2.00529239318725      -0.323094137422858       0.598223076103776     
  -1.72758860594474      -0.170725713639675      -0.196965796624917     
   1.31214127956656       0.397829772060245       0.344058539602553     
  0.292123270743551        1.45646007132518       8.532370566966174E-002
 -0.781399863351801      -0.906269326844521       0.387048971609385     
   1.02347394559453      -0.938769880440710       0.376446343570730     
 -0.205351244303994       1.466662886161696E-002  -1.26951021876012     
   1.01397792875642       -1.27898842679764        1.02085237866797     
 -0.213697542034751       0.192608536529613       0.562049538769327     
 -0.391696978800832       0.252679699350902       0.999744501032422     
  0.331624474006716      -0.326283886887582       0.384551777449307     
 -0.253742613828787       0.388586833481961      -0.813238223356269     
 -0.778853657871772       -1.04963391789626      -0.432726991804591     
  0.871670627374670       0.248979726393705      -0.288588718141637     
  -2.01245688878121      -0.853169827115206      -0.119834669953326     
  0.223292922944134      -0.386615111868056      -0.276272209273946     
 -0.689930156906643       0.779584066368918       0.433296666069719     
 -0.456735339807044       0.646397949984112      -0.219500227595266     
  0.404246200025953       0.187731740367894      -0.912907104678609     
  0.466802784629198      -0.347575757017346       8.378504635392565E-002
  0.554760744202534       0.154005529492294      -8.634260354321908E-002
 -0.214803776229514       0.215294198473320      -0.507543046253843     
  0.192006048192719       0.564480868426497       0.619826791482445     
 -0.780441875380240       0.650426372534534      -0.132124423987201     
  0.723927032260535        1.07577821387979      -0.535049656803506     
 -5.732510632550382E-003  0.287843358536459      -0.317871942360096     
 -0.475563924285141      -3.415408004481619E-002 -9.387505931522262E-002
  0.121885008893967       -1.24736377450549      -3.562351115592485E-002
  0.108813123901286      -3.631029013430789E-002  5.364660124023676E-002
  3.895523056227564E-002  0.459179242412640      -0.487861454447109     
  4.196657129970435E-002  0.275420677894736       0.151440445131366     
 -3.490065616742490E-002 -0.415583401995784       0.195343778211159     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -7.208223286583247E-002  -37.2591375626974       -27.4947598568813     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.12866566158500       -4.77072462336225        1.99796553608781     
**************************************************
     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
--------------------------------------------------
  9.969973324322173E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.80301152295907       3.013383943846255E-003 -4.821852763087792E-003
 -4.811520803769745E-012   7.94290614071273       2.569409552458922E-002
  4.252056438259594E-012  4.228424333188454E-012   7.89549152091507     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.76056615288834       0.252687872568220        4.13393031355654     
   1.54861096189443       0.233124504569731       0.251927993426798     
   5.82854039203115        4.27479450382796        4.08873580576396     
   1.70818114604068        4.11703701579496       0.252088938129119     
   1.95382229426980        4.26561946569220        4.23456541128692     
   5.74789771893060        4.20762088025261       0.138808239952150     
   1.87921427800788       0.380293829559953        4.31856051201100     
   5.59251485387594       4.853929384598947E-002  0.273055586785948     
   3.64696462419023        6.28520242851501        2.20428208427563     
   7.70208926209834        6.19136601790559        6.13789997433498     
   7.63126073503850        6.18605825273266        2.22156719141186     
   3.72667163486036        6.17412439573048        6.14708130430312     
   3.75693279388572        2.30468921345074        2.16532416452858     
   7.58300987061225        2.25502996335908        6.15863146048269     
   7.64471308386800        2.19387457430942        2.29487363273266     
   3.71276970688039        2.30857264694374        6.15628527286496     
   4.00786049836409        5.96574862985386        4.15236465085316     
  0.107582688513631        5.99957502331494       0.201640447404035     
   7.31923996116011        6.33443688904958        4.16628290644323     
   3.45015471612165        6.35014196430357       0.300078821558774     
   5.68037513111601        6.05073949974076        1.99511977362270     
   1.77476120520667        6.29930755469246        5.85750150375179     
   1.86376227479962        6.71732924516389        2.48739973797472     
   5.72349657685689        6.07389830283683        6.48951433134566     
  7.905883998673180E-002   1.94469525938415        4.21279827875069     
   4.06317804868714        2.05724735819116       0.234202374607481     
   3.46709701249410        2.33554302204208        4.24324019883741     
   7.40109976249352        2.44991224982305       0.251207039113384     
   1.77993616743582        1.96959139062692        2.00015312895795     
   5.67797175927736        2.53204630156568        5.96293674360974     
   5.72060166537172        2.49180859563884        2.37274233067696     
   1.82615337020084        1.94529200042840        6.45463126510164     
   7.27636758037495       0.170000223992336        2.14406982869730     
   3.94662457560892       0.220031771072459        6.04376333419982     
  0.193120049638693        4.20810332577318        2.44563430676857     
   3.47775386321705        4.30152993646923        6.37814686836074     
   3.41108641100988        4.26629118591848        2.04986193566046     
  6.068874019774341E-002   4.19841179205389        6.02833431977962     
   7.39211877215661       0.234572199467503        6.32360905393785     
   4.03037192221539       0.304306335555017        2.32647772737706     
==================================================
     Total energy (eV)
--------------------------------------------------
  -278.991921376408     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.475987515067377       0.201299599752531       0.512705812341185     
  0.464762195175311      -0.300711179384866       0.143608182588982     
 -7.488570225292074E-002  0.186059889404521       0.234205365518791     
 -1.875142279226859E-002 -0.243185504103507       5.323916104730479E-002
 -0.412528424670208       0.195488792510426      -0.232970067549330     
 -0.545214705838513      -0.158404227751516       0.506046431498067     
  0.346780159646638      -0.260992351144746      -0.215969058674820     
 -0.111110097911861       0.485278361786392      -0.405365546588085     
   2.20714231002953      -0.596385571284263       0.372021887367354     
  -1.74562192604682       0.122613698221560      -7.732891605562587E-003
  0.645880124198677       0.339163722060136       0.168369708293702     
  0.691432607386838        1.52944480923657       0.428078316973559     
 -0.253305169376262       -1.13391636565112       0.411922834380021     
  0.949799647018824      -0.855657979872822       0.522583131244317     
  0.169405743988686       0.248280492118548       -1.60815001831265     
   1.11406626557075       -1.24635214496025        1.26366042225289     
 -0.207582652336410       0.207606802459100       0.625993475990075     
  4.865900393948800E-002  0.199039949004251       0.786482823583533     
  0.394534698366079      -0.311527838127883       0.437496014540000     
 -0.222610746203075       0.303822765445766       -1.07418339400684     
 -0.223644012138431      -0.898698250953368      -0.319499418225456     
  0.622920377600792       0.490022972509613      -0.214220365872422     
  -2.25345437526965      -0.738351442519734      -1.466454706218592E-002
 -0.369734233338554      -0.314036481632040      -0.474980752043276     
 -0.468028083887865       0.554004675151215       0.469950302135531     
 -0.368743151550826       0.628480243739024      -7.753815127594464E-003
  0.185526350871231       0.324953559439175       -1.21364761605757     
  0.510147007239228      -0.410938925195999       8.866314223606243E-002
  0.315130176212408       5.415501544559181E-002  9.421046785442375E-003
 -0.287497360347399       0.171404399807217      -0.503885763300791     
 -0.452244365530570       0.387444882956662       0.536809979018034     
  -1.03229650464118       0.564725579439169      -0.264209969177569     
  0.606723338766594        1.00949181099394      -0.613926955606313     
 -6.542159889000229E-002  0.411103808439199      -0.379795392759464     
 -0.370792770731919      -8.878321287561992E-004 -5.091533581031280E-002
  0.142429115523175       -1.58433800251611      -7.099217442673784E-002
  0.173149140240695       0.192431408932383       0.172303584921706     
  0.101656137016954       0.139105954224465      -0.361209584158451     
  0.337906157543175       0.192447183075831       5.706563861864254E-002
 -7.291448240497019E-002 -8.452624407082299E-002  0.233872864462689     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -3.60153323586068       -42.4584535986231       -26.5064003314397     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.05293687342778       -5.49020481805767       0.528302100032959     
**************************************************
     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
--------------------------------------------------
  9.969973324322173E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.80147088259370      -1.355858204375384E-002 -1.409433900133723E-002
 -4.827480492064419E-012   7.97000442000831       2.780810819748144E-002
  4.244324005970846E-012  4.222622809228652E-012   7.89383039292037     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.72817540348430       0.253113705232986        4.05513563950914     
   1.58392896730775       0.166705016318556       0.239597065094516     
   5.81700072775121        4.24317902696341        4.12638504949629     
   1.70137571351684        4.10895237438341       0.247357020729916     
   1.89516815024965        4.26818121599172        4.18786680382621     
   5.73635616742216        4.20088239384003       0.137378685708216     
   1.91351635756685       0.372642534137589        4.24620514859609     
   5.56190936476194       1.644361277548997E-002  0.332445250299753     
   3.66630476164302        6.26056352445895        2.22833104848533     
   7.66104427275332        6.17358159946013        6.11469386658146     
   7.67755445386438        6.17217252911076        2.27367457463593     
   3.74581711420952        6.20452044084556        6.09037311843271     
   3.70904460031237        2.30152561524218        2.13866573622073     
   7.60925623004447        2.24109555661707        6.16957987360536     
   7.62081467528892        2.15797461475502        2.30010169493622     
   3.75564031485755        2.29528930738641        6.15446129921679     
   3.94834067501763        5.92045616955954        4.18506526943582     
   7.69212105035645        5.98390195158925       0.310025005306309     
   7.30478496101897        6.32274729402868        4.21078895200704     
   3.31425288684121        6.48637194499997       0.201841735504371     
   5.56335574923885        5.90862663296445        1.97140569030850     
   1.84213032214786        6.24576969151524        5.70833699336529     
   1.64805341669091        6.51896294494127        2.50747040237863     
   5.72966924254732        6.01514831904459        6.46705684814078     
  3.398055520529916E-004   2.06244228809321        4.27052906139566     
   3.98321035207746        2.11490845348722       0.191871403322990     
   3.60595443559182        2.31416977493309        4.14318910219948     
   7.50580681340907        2.46127426739764       0.252776972284307     
   1.82405621346971        2.00958466681429        1.95144775412509     
   5.68088614337410        2.61497920478256        5.91891841079510     
   5.71118877879053        2.55693976115080        2.42338373793033     
   1.77362485970214        2.03557536389636        6.46597737271552     
   7.42196333254974       0.264979051569274        2.12770408786472     
   3.95635019141833       0.197932770015076        5.96932674503668     
  9.395635271860155E-002   4.17397285615145        2.45211102132765     
   3.54057871211473        4.18968425803458        6.38555602089696     
   3.35808199461379        4.24869731316270        1.99129150568822     
  4.764640306011154E-002   4.24821200898927        5.82359709187885     
   7.32077222125894       0.267624706432756        6.37623800455516     
   4.00108957690098       0.242003313821422        2.33009028994806     
==================================================
     Total energy (eV)
--------------------------------------------------
  -278.757851592072     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.132123784414772       0.335883376396573       0.898364118568584     
 -0.123300426243464       0.327429524619157      -7.529662149393662E-003
 -9.116888634025824E-002  0.363061905736294       1.660573368929847E-002
 -0.183455910506805       0.130104290051369      -0.206263196738721     
  6.885615629051740E-002 -0.191640290913451      -0.154987826764140     
 -0.386907791904782      -0.397551294899820       0.654594176176575     
 -1.352771250229495E-002 -2.302360739581941E-002 -9.245541808564511E-002
  7.915867064223842E-002  0.169536854129769      -0.720997144742489     
 -0.419890595758518       -1.10168920448040      -0.674758525123770     
 -0.335334967468434       0.598534072122425       0.777329550683203     
  -2.99430128668124      -0.459283751422815      -0.327600140609217     
  0.318840102356772      -8.022798378426127E-002   1.41953356554543     
   1.12075063003305      -0.527849320610260       0.491324890332818     
 -0.130718876765964      -0.160423737770617       0.541856847385275     
  0.632201229311013        2.03378147745435       -1.48344606987897     
  2.129933396654548E-002  -1.26317393479324      -2.003054617172240E-002
  0.228222302311602       0.301799223638253      -0.524575911369190     
  0.870419978966746       0.107536645517424      -0.805980480241435     
  1.276624644001102E-002  0.273709061327430      -0.234079234826009     
  0.654208204874074      -0.496173935992824       0.204750952587172     
  0.803789618822969       0.362813184011127       8.705026100646410E-002
 -0.819136025971363       0.807711177668431       0.499069946876418     
   2.82523839559338       0.323155379598892       0.241391109818982     
 -0.837589899610554       0.169886053303476      -0.484678180539498     
  0.372637015483376      -0.516737424940119      -0.645756947534018     
  0.275577846142182      -0.166708791300615       0.293993689774412     
 -0.527666800222017       0.316035687492369       0.168567092221996     
 -0.205472226777874      -0.171695305678300       0.190390664646763     
 -0.857389755539151      -0.380467737190470       0.304362303471767     
  8.361219619569261E-002 -0.573532714476605       0.291818445379011     
 -0.588147525923804      -0.579884016379181      -0.309494726290781     
  0.201836203398854      -0.130592620138943      -0.538930868216536     
 -0.352284369406943       -1.24804399399557      -0.398924394802831     
 -3.885768985588656E-002  0.475202624830388      -0.348405228712779     
  7.363378247658822E-002  0.540189917088539       1.326990706855520E-002
 -0.133825277363782       0.867582960341840      -0.170945553434539     
  0.348354928146973       0.255263109495269       0.342242067274069     
 -6.172699027321558E-002 -0.316064091595526       0.778088036507930     
  0.579856595142206      -0.313433047585594      -0.181420140329393     
 -0.337750556094763       0.345209402764992       0.117147707174852     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -3.81051606683480       -52.7929044666499       -27.5725022869216     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.65706241109621      -0.410368677090508       0.683100104567493     
**************************************************
     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
--------------------------------------------------
  9.969973324322173E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.79947971792408      -1.788483710684626E-002 -1.870753487284570E-002
 -4.850133621041133E-012   7.97328418844767       2.573987574201979E-002
  4.137678415771889E-012  4.216428151236447E-012   7.89170646116500     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.71904615268607       0.255669209687529        4.04164984355453     
   1.59215771034697       0.150422939424586       0.236908536269455     
   5.81329870071937        4.23563634934406        4.13151349076749     
   1.69753356870265        4.10878913769246       0.243447249853719     
   1.88152503514319        4.26494601980886        4.17126689208536     
   5.72996139062474        4.19487008668410       0.139041724808828     
   1.91965913079328       0.369399963108135        4.22786347740125     
   5.55357843202645       1.003984963252199E-002  0.340286303015844     
   3.66996067656116        6.24518237657942        2.22616424414160     
   7.64470182425738        6.17033849664940        6.10775379920759     
   7.67725916296507        6.16577667943629        2.28069639622868     
   3.75415979119209        6.21029663202430        6.08053568632802     
   3.70237004411917        2.29601944197425        2.13115463278231     
   7.61516634001197        2.23338262021182        6.17170146024066     
   7.61916585951152        2.15953978444665        2.28808490317655     
   3.76620805611775        2.28336974160325        6.15238501464131     
   3.93489505424821        5.91772981655270        4.17910489815306     
   7.66955846748873        5.97961210736567       0.318199245835605     
   7.30284794820158        6.32417445637093        4.21520695019868     
   3.29710775332616        6.50163364409182       0.165935083911850     
   5.56027057426446        5.87886788986972        1.96872210351898     
   1.83492156262162        6.26452164814793        5.68303556506781     
   1.64046535275426        6.46746196894542        2.51561850921989     
   5.69117695433181        6.00361490570955        6.42894237408616     
   7.79203444929580        2.05680669017969        4.24967645381425     
   3.96888786673197        2.13155046756163       0.195645129024469     
   3.62381573971797        2.32084176483973        4.11337786678694     
   7.52905893433879        2.45213317978195       0.260374848109327     
   1.81273207504505        2.00800412840589        1.94731644521634     
   5.67803058487808        2.61786703372520        5.90342444893401     
   5.67457047011388        2.55940931526959        2.43283392340996     
   1.75624012272843        2.05948623783806        6.45113426361536     
   7.44746579743090       0.263402051718124        2.10058879996026     
   3.95346499499820       0.214199762545486        5.93296575522630     
  7.211441152052830E-002   4.16988272475769        2.45391854821081     
   3.56000299412124        4.16726726970428        6.37868235102645     
   3.35336190692474        4.26118457265721        1.98978859542457     
  4.657706928453090E-002   4.24174989925094        5.78690976393319     
   7.32569761511842       0.268306731421496        6.37680396591037     
   3.98344404785256       0.237968482369781        2.33908328991895     
==================================================
     Total energy (eV)
--------------------------------------------------
  -278.584632100028     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -3.190254683743379E-002  0.373128069384518       0.902820754208709     
 -0.294074638564395       0.488227371613872      -5.071582003172770E-002
 -0.140851621384483       0.406849814837884      -4.037659222384659E-002
 -0.120835564880067       0.181325872424754      -0.259278168159399     
  0.190211071703466      -0.191785161730364      -4.439998561487510E-002
 -0.334387040572495      -0.402571569494835       0.584134820764826     
 -6.133230935321945E-002  4.757767732918245E-003 -7.814140621276948E-002
  0.128996629345344       0.136661387611198      -0.742493878443306     
 -0.619473157372343      -0.942738712584895      -0.684724806611565     
 -0.126185028317947       0.521750724138425       0.776927982318413     
  -3.42902591757218      -0.541894461048812      -0.489606251490738     
 -0.280105388460606      -0.157582223007226        1.24020991144026     
  0.979155220731367      -0.274002706302645       0.625655193892023     
 -0.381333720355339      -5.761515765074473E-002  0.224051830118259     
  0.325296570185049        1.94278140193138       -1.28781709973471     
 -0.248759222144364       -1.12122126567354      -0.328910714402345     
  0.327057405978708       0.271911142976818      -0.625183898025946     
  0.854808846324249       9.037653940567791E-002 -0.986857949067483     
 -7.903382147939268E-002  0.350988896242621      -0.383523877162486     
  0.883393338294210      -0.639354444975969       0.464833487743399     
  0.806211132996521       0.576718670897234       9.756291588930503E-002
 -0.751893833070566       0.692196253210154       0.612455603126528     
   3.25430197839183       0.518833679217469       0.237677945241724     
 -0.280019372498079       0.187863520436964      -0.228400833837493     
  0.376719369727238      -0.632905566429514      -0.607325014342294     
  0.368250929874296      -0.348729030501297       8.157408548894086E-002
 -0.654042230617980       0.288105532914705       0.589456870657410     
 -0.414910886944372      -5.739081027203513E-002  3.357896130425377E-002
 -0.760543664464843      -0.341696017285362       0.323486349288889     
  0.233353717061073      -0.734199890483109       0.494474582970386     
  2.394510843816729E-002 -0.720661950622614      -0.503381827933526     
  0.592169700732108      -0.303561802653570      -0.438398890409823     
 -0.456921657382571       -1.32031299560956      -0.276606577540570     
 -2.073009823839322E-002  0.244250248751923      -0.220837508516272     
  0.102673611152956       0.597732022390942      -5.105750292544956E-003
 -0.269343483553295        1.27257545692100      -0.146434420578787     
  0.309844260215866      -5.065955203267643E-002  0.239743928261994     
 -0.150630609130334      -0.120850133260637        1.05557619252332     
  0.463054209937520      -0.439985357814953      -0.137449686178323     
 -0.317592844041294       0.256841706638972      -2.204645068053825E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.575985271183738       -54.9112663498652       -23.6027113162048     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.65112673928525       0.353399626718981        1.47827970989973     
**************************************************
     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
--------------------------------------------------
  1.008072441230788E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.79659772523582      -2.343080769792736E-002 -2.349163246204778E-002
 -4.904009206424093E-012   7.97495261186645       2.328813126845878E-002
  3.861813641242623E-012  4.208569858522728E-012   7.88911531581627     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.70948753132318       0.257495731701689        4.02830735377371     
   1.59884878384896       0.135515401670074       0.234963144189852     
   5.80859037347994        4.22725315747649        4.13501658315827     
   1.69355562580186        4.10783861315734       0.239453192238014     
   1.86753021731752        4.26023160014475        4.15426617064231     
   5.72159068654171        4.18604169644632       0.142595760175530     
   1.92522214972349       0.366273288555218        4.20887544637176     
   5.54469320809425       2.569671033673653E-003  0.345648354154053     
   3.67186320817994        6.22573375116706        2.22134753411309     
   7.62752259288810        6.16642779180042        6.10126567845609     
   7.67013351396777        6.15533851852115        2.28681032226740     
   3.76120848394126        6.21281525193632        6.07276310710021     
   3.69697197820762        2.28890585401950        2.12465951228295     
   7.61945693119505        2.22410291088834        6.17432301869523     
   7.61756636209681        2.16367000433490        2.27238737611872     
   3.77694156355535        2.26940496469442        6.14845116041482     
   3.92752165424420        5.91615756576860        4.16538132033086     
   7.65826554085582        5.97087975518102       0.310978990149426     
   7.29998970311036        6.33033422976751        4.21273264884172     
   3.29318232538339        6.50495684658413       0.137395015054403     
   5.56651659301485        5.85595925897281        1.96696520909171     
   1.81600272176283        6.28914836918500        5.66602437249043     
   1.67432707863888        6.42062053069335        2.52766099749818     
   5.64620067037122        5.99520018487921        6.38591285378764     
   7.78506542909584        2.05114147724496        4.23062307369841     
   3.96088579154444        2.14316234306592       0.199487006849372     
   3.63040569717664        2.33099808483276        4.09094585650720     
   7.54214492709087        2.44179314768614       0.268545280580991     
   1.79022868275289        2.00273725829603        1.94662764858641     
   5.67789478221531        2.60609320422715        5.89375896719208     
   5.63593464885815        2.55253034958296        2.43365097376444     
   1.74606425008167        2.08198069013335        6.42852549578371     
   7.46386231753375       0.244161903966204        2.07078537022467     
   3.94865121139198       0.233897254808310        5.89247956915422     
  4.957478546660270E-002   4.17296535765928        2.45447390902550     
   3.57402053475313        4.16239312256543        6.37071489077717     
   3.35393242921299        4.27133687603916        1.99088567996348     
  4.384653611062399E-002   4.22934706989785        5.76064020750766     
   7.33456465152611       0.264444555306533        6.37404357449286     
   3.96220281727049       0.235523544496761        2.34818674784896     
==================================================
     Total energy (eV)
--------------------------------------------------
  -278.628434896353     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  6.955416670289334E-002  0.402564921133221       0.882549480184939     
 -0.416451886204069       0.572176175166014      -6.649525822372590E-002
 -0.194481789080350       0.399186756921257      -8.295404862953241E-002
 -4.785781340904498E-002  0.227103112669857      -0.298767932801364     
  0.299657078406386      -0.154195856045583       8.683634504574420E-002
 -0.292442364874756      -0.369042749282869       0.484570547877748     
 -0.125566622507127       7.965399347761736E-003 -8.676898747613360E-002
  0.193777185373326       0.137259984911092      -0.735280128495763     
 -0.556987737932253      -0.658809846260271      -0.638892877546107     
  3.479041560337379E-002  0.460516557906709       0.667994936706395     
  -2.75123251456299      -0.337283921334031      -0.694464088089493     
  -1.11760660967625      -0.139365379987192       0.872421743391934     
  0.671229799446720      -0.118458246855523       0.756218937445458     
 -0.538629809756328      -2.751889329886112E-002 -0.218338311307159     
 -8.405327234039610E-003   1.50242682889875       -1.06828910706464     
 -0.515997793071655      -0.759447039261090      -0.523738987830094     
  0.378415063909323       0.240091713665931      -0.537254536099594     
  0.823350280030211       6.676950340727612E-002 -0.929034868333644     
 -0.125052151904491       0.337701451192805      -0.450481445588090     
   1.00480641700450      -0.672716129675967       0.650934380089563     
  0.751203633197695       0.715630319709136       9.738584494098074E-002
 -0.545083353463498       0.530919639739727       0.719319035578937     
   2.28291672370327       0.533034913943546       8.919150086214939E-002
  0.535345538983068       0.143074698971324       7.388251922718599E-002
  0.317937210403899      -0.662300518292480      -0.367432617883814     
  0.399205532346501      -0.473733147782704      -0.129658518517476     
 -0.726901071537847       0.275141418341836       0.876779431242867     
 -0.555790739900066       4.696682107695477E-002 -0.182037068157193     
 -0.437026605930599      -0.252665673255035       0.309432826368606     
  0.337894817404947      -0.782378708629179       0.590811922590927     
  0.614897596587176      -0.749675728098494      -0.613733886625654     
  0.869851749693704      -0.435066014855356      -0.291541533179790     
 -0.496344464553463       -1.05223994291610      -0.146911165546947     
 -5.031737654165134E-003 -2.340297640085136E-002 -4.952235674578839E-002
  0.122475855865658       0.495195615958525      -1.605062128322780E-002
 -0.334991420368177        1.26158621880396      -0.125065265461821     
  0.254968797115768      -0.411165248956487       8.549432917370663E-002
 -0.231529099191365       9.873889851218159E-002   1.24017684160423     
  0.328429500819903      -0.524020173223272      -6.779442726441944E-002
 -0.268683877030899       0.151451311975708      -0.168455492403188     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.20387751660628       -58.1291383144901       -22.1548149005750     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.08548725737056       0.289188577873331        1.90567167507821     
**************************************************
     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
--------------------------------------------------
  1.008072441230788E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.87460209506558      -0.152532570117843      -3.612151052631971E-002
 -4.904652415475987E-012   7.85137511865437      -3.647363818294887E-002
  3.902550085547508E-012  4.163987797173086E-012   7.78417621459224     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.75220833825932       0.290416308265487        4.01288442195092     
   1.74098534233430       6.783779465266346E-002  0.233849248593359     
   5.70710932905028        4.02837815174765        4.20129496018024     
   1.75094994498157        4.01276690688371       3.030275417792449E-002
   1.72751949374455        4.07961049886293        4.07410874392959     
   5.52417288850113        3.90122660341053       0.241910950068306     
   1.85162571850819       0.178846511911462        3.94713908592581     
   5.60821851392496      -4.744530198367716E-002  0.218668543193060     
   3.69924022917828        5.93619456376289        2.09512509177135     
   7.67914694680190        6.00041165481015        6.06651329864659     
   7.65399697772886        5.98673217915739        2.08837680564888     
   3.72754403923214        5.96750770760200        5.99947402850694     
   3.73420447498815        1.94900081850350        2.08072808385876     
   7.69351388125406        1.95090570453562        5.95850772808357     
   7.65209684483466        1.96788152906959        2.04943246198216     
   3.70268950539384        2.00636247144368        6.01422343676751     
   3.86309928397576        5.68972740019203        4.05891709434555     
   7.79944529490065        5.80798902150866       8.722316186295755E-002
   7.46174581713121        6.23280792758960        4.07827555755137     
   3.36244338672455        6.14571214071760       0.157019294925904     
   5.71689276015670        5.81121774042753        1.84379102723193     
   1.71903556441554        6.31867404199083        5.78557106239052     
   1.80990225211046        6.09832097686431        2.35164081771029     
   5.77315943980378        5.71029103431716        6.34071719503192     
  2.652146756471756E-002   1.94130229021154        4.02491928722979     
   3.83744835608809        1.70274089431866       0.151752571048348     
   3.56839658074949        2.16372004694638        4.07588105001577     
   7.54378457118143        2.34554461552772       8.969657637542779E-002
   1.77926606876302        1.99147498694454        1.84085067967649     
   5.76245220673951        2.21936642895234        5.66509034966012     
   5.74587118947766        2.16543878058536        2.36273788360897     
   1.81297614122526        1.71340902288132        6.23505246024578     
   7.55273482214866       1.128294802401917E-002   1.91031144586430     
   3.97890418851467       5.119696943963760E-002   5.77561903336993     
   7.64359192880665        4.01784205687205        2.42477293958839     
   3.47491131744519        4.01242555877653        6.18407066092188     
   3.61176472998126        3.91591515684950        1.75414806482433     
  0.110853575176567        4.11314032685445        5.70557786959831     
   7.38587041889941       4.753150697001905E-002   6.39652920614479     
   3.88258576344227       6.782658162392519E-002   2.42250132996493     
==================================================
     Total energy (eV)
--------------------------------------------------
  -278.804580860273     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.120384167811541      -0.752642294677702       0.426671194346010     
 -0.315532650400094       9.753459885061941E-002 -0.185200806282892     
  0.413344633889091       0.659808891790842      -0.960975901730066     
 -0.644839291805179       1.302089953886734E-002  0.862048368817645     
  0.701029662586671       7.270314525213117E-002 -0.918683764511760     
  0.673775837575252      -5.704382048427414E-002 -0.146482606663227     
 -0.172628681700269      -6.021911411002668E-002  0.756292396982163     
 -0.172168875564854      -0.219089693820432      -2.266704369589827E-002
   1.22045198600507      -0.494875883172847       0.373999499432033     
 -0.209746507995348      -0.914114517731341       -3.21249305545695     
  6.535759575086933E-002  -2.31738375516452       0.727462390763450     
 -0.147948159783032       0.508939841198562      -0.156569685395333     
 -6.701277923822548E-002   2.06535979194153       0.687710077537344     
  0.296358207633819       0.694797385131698       0.207121000213798     
  0.808891566295470        1.51561571265558       0.129411636425706     
  0.920436356288936      -0.160806241997066      -0.595678350880287     
  0.254209165071891      -9.219278016199377E-002 -0.233805610754023     
   1.01771840434572      -0.826906734843860        2.66654501702758     
 -0.268378006220426       0.198051270756550      -0.167163106408572     
  0.672710316825815       4.064143216789134E-002 -2.783756604877091E-002
 -0.892579252294649       0.307953664278296       9.989423743818067E-003
  0.890362672465344      -6.490257489753254E-002  4.151281852580709E-002
  -1.27611503402124       0.167511887457658      -8.549821840894900E-002
  -1.65232387735695      -0.102131360697325      -0.441109916751028     
  0.312109351579755      -0.485258435393321       0.477129684662857     
  0.762675625680146      -1.138760704539831E-002  6.175144262801891E-002
 -0.352211478303381       0.480139728951686      -0.472122901539817     
 -0.388650783462905      -0.168029554563578       0.414002264005033     
 -0.441813221150643      -0.259022807921211       0.226805991861830     
 -0.570681879732072      -0.343528510164558        1.05146625556932     
 -0.967678477347407      -0.238312740667372      -0.538775487883673     
  -1.08093394795445       0.537143044455333      -0.419115984943242     
 -3.470069692488658E-002   1.11181848694102      -0.479398301640532     
  0.221607024098358      -6.940644775691185E-003  0.147782742380873     
  0.444354833003756      -0.376865960089056      -0.472753453937770     
  0.399743615887097      -0.547702830808834      -0.101975836325841     
 -0.104088388186527       0.690305377299953       0.438119975424881     
 -0.688886096972592       0.110578096595714       0.937095140544954     
  0.314721287981199       0.349089528354411      -0.542637618492277     
 -5.849683892184779E-002  -1.12194523419150      -0.468084878176081     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.37042944494838       -5.26212926600909        29.5904278919624     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   9.59283476397797       -7.13090456176417       -6.45109564050129     
**************************************************
     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
--------------------------------------------------
  1.008072441230788E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.92230268909087      -0.154314348454224      -3.527209698807114E-002
 -4.879824124991683E-012   7.79421455174127      -4.646895069017814E-002
  3.892661576208537E-012  4.161811915157627E-012   7.76742209272220     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.82961186121494       0.216927947831444        4.12180805223893     
   1.80756931157177       0.123669710198671       0.251689505832829     
   5.73159575896795        4.05052997356320        4.16182439687829     
   1.73524268284559        3.98681086389239       6.401844104766632E-002
   1.77396901763543        4.03810584428547        4.02820978886327     
   5.52295401221066        3.80657357670747       0.228053193533792     
   1.78312720644041       8.000549737335354E-002   3.99540796243167     
   5.66569758718059      -2.846803269770637E-002  7.688669497986603E-002
   3.70201247767165        5.89445732999167        2.12225153393053     
   7.73445132195187        5.84213877123937        5.93541204651788     
   7.68400441495127        5.80935802069608        2.12399031626849     
   3.74595582408205        5.86039997352823        6.00244803840245     
   3.76746900880563        1.99978948803019        2.08675002890915     
   7.68334256876464        1.98701451654539        5.91868228198732     
   7.74612832921737        2.00468136761029        2.03909267593889     
   3.65999198746261        1.91692797278286        5.94666981728815     
   3.84897337458353        5.48068450139234        4.02626892866680     
  7.757489495496256E-002   5.65375224256983       0.247750959588494     
   7.43173915505704        6.21706424146295        4.02771065452753     
   3.36856747209883        6.05581805101661       0.135535553521283     
   5.68095498937986        5.91724198868485        1.84021499783769     
   1.77519183115956        6.03644274544575        5.62121526227684     
   1.77234503315585        6.02278872162895        2.36774967424365     
   5.68862785547564        5.62576476586746        6.19819335120149     
  0.106985305273267        1.84863076803139        4.00094791487505     
   3.97818204383567        1.69132867341672       0.119846519210436     
   3.37017994422824        2.10783527072206        3.99262753656160     
   7.46055761066063        2.26078888769211       0.120795331292747     
   1.73770681909725        1.92568132401357        1.82620063716259     
   5.59290667112999        2.21272254869101        5.93931595123645     
   5.69794813673342        2.12549522482126        2.29523132692503     
   1.69330276320684        1.75426700896586        6.06243838995754     
   7.65194421414724       6.347720119948819E-002   1.75528305842667     
   4.02280999213114       9.554966423200920E-003   5.83001592277135     
   7.75791619500918        3.88527904647605        2.31157137516483     
   3.55311845415682        3.78220334079244        6.20389742407495     
   3.54500038051818        3.96718274097760        1.89741397317023     
   7.81880530885963        3.93113867496363        5.74403575997400     
   7.40665655803168       1.821988634752797E-002   6.09775569770365     
   3.92171595288178       8.097234904645405E-003   2.35675524934776     
==================================================
     Total energy (eV)
--------------------------------------------------
  -278.797889244463     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.326796201093267      -8.957510643304600E-002 -0.715285117496783     
 -0.704555990042881      -0.484226598571479      -0.424348302801130     
  0.239230902784160      -0.486981141199727      -0.331104190440750     
 -7.731906922687352E-002 -0.374387957321838       0.425370775932902     
  0.150217224258703      -0.306661683276261      -7.852547416263515E-002
  0.489760020385012       0.408251648340282      -0.294240694436545     
  8.056722306734725E-002  0.313468634436159       0.220533630022857     
  0.471640105474021      -0.202008005458890       0.596800244510284     
  0.768467846891891      -0.130782682890710      -0.584686943727253     
 -0.625999017381249       0.553980537206693        1.23725402507470     
 -5.611110929798487E-002   1.29540821466065       -1.40102430220217     
 -0.496032518506416      -0.451038281101587       -1.04451370961807     
  -1.04566512047538      -0.388877929018530       0.108202618348486     
 -0.338297442126606      -0.738717807026398       0.725081183844627     
 -0.933089246260457       -1.42099279703347      -8.709859864068360E-002
  0.320519033960024       5.373596596537522E-002 -1.802743363621718E-002
  0.289510099087697       0.694714356925469       0.471632526401981     
 -0.518668651871367       0.899801988945711      -0.953691516162288     
  0.145960962045060      -0.796432027402966      -0.318164846898132     
  0.497176508145586       7.988832754258516E-003  0.478739866736132     
  0.297026283307943      -0.753749536092403       2.586376197225791E-002
 -0.133223212931699       0.188007910837430       0.509243025354491     
 -0.751191196748050       1.940165052423759E-002  4.445514621252808E-003
  0.420696871168243       3.623334893632656E-002  0.185701424442389     
 -0.834125526954642       0.383466653882888       0.204280403970908     
 -0.662216695540787       0.249863893351187       0.687557151280122     
  0.561863234914998       0.161830350119810       0.406109086071088     
  0.244112406470059      -9.913090494191483E-002 -0.329214532515924     
  0.710609810268614       0.410572731989663      -5.338849714178122E-002
   1.40854061702275      -9.694326958222234E-002  -1.04665492231967     
  0.632026523376939       0.187073375105376       0.387691268463159     
  0.223219978805515       2.405186169744896E-002  0.702673799906549     
 -0.112646023223839      -0.844311026546840       0.171898479447908     
 -0.371060296584849      -0.761145995472446      -0.373833774088312     
  1.265752749008555E-002  0.675882133598110       0.792760775406806     
 -0.407031896870377        2.15279497120572       7.047305429351172E-002
  9.594074645358286E-002 -0.676702164874423      -0.392356253708434     
  0.359070270344641      -0.486854244426439      -0.595274984294036     
  0.345127163576722       4.326729910324984E-002  0.522171850884473     
 -0.382688346911176       0.822875922301185       0.106263665650284     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -11.5730695995185        32.9557869879829        11.8742885263235     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.512954315244746        11.3431546088132       -2.05807722990220     
**************************************************
     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
--------------------------------------------------
  1.008072441230788E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93095218309256      -0.158513812814201      -3.647540489446716E-002
 -4.879145176003685E-012   7.79080316736244      -4.635770172616084E-002
  3.893494004703710E-012  4.165784629030585E-012   7.76780497486447     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.83933578128786       0.201514655464252        4.13179338532105     
   1.81065583840062       0.127261946008260       0.248552854639972     
   5.74278043782885        4.04826099219930        4.15108535318665     
   1.72825596200905        3.98271594855716       7.449757836595680E-002
   1.78545015283174        4.03227442691028        4.01725481151411     
   5.52956827342370        3.79555978134340       0.222097489156502     
   1.77662745192138       6.708610221757803E-002   4.00457564001159     
   5.68104356833221      -3.420915948681678E-002  5.961171195440695E-002
   3.70270820348031        5.88868965478482        2.12741118926368     
   7.74249635203524        5.81971079160956        5.92175784669382     
   7.67984479009468        5.78970483075612        2.12329630732772     
   3.74250207386887        5.84855232288938        5.99909874066881     
   3.76588320126376        2.01126215262905        2.09444974146005     
   7.68325363795582        1.98734386634706        5.92364292433070     
   7.75860043575764        2.00261872946063        2.03638433767846     
   3.65817169166679        1.90378491658208        5.93700287759886     
   3.87871383331008        5.48582523842729        4.03597403676522     
  8.990315924990541E-002   5.63658910952312       0.205193641505019     
   7.41834338440626        6.17618229582709        4.01183617461630     
   3.41046694297714        6.04222896487839       0.118088448823650     
   5.73782094950848        5.89983209259028        1.84054860702045     
   1.73648745742020        6.00298926580094        5.64547966248700     
   1.81838578988025        6.02203422872697        2.38239263113810     
   5.72827200099682        5.60974204367543        6.18609133270049     
  6.296127878397391E-002   1.85144653825099        3.99631274876018     
   3.98491553192545        1.69909883386088       0.123174651284117     
   3.37287020434063        2.12164943066841        4.00322407974474     
   7.45537670441697        2.24502073855540       0.121430810770141     
   1.73765466999810        1.93251011551510        1.83173789332971     
   5.59395449755617        2.20800112837647        5.93721213711511     
   5.71559802558274        2.11705249580270        2.29709190916885     
   1.72731902378776        1.76795286152166        6.07695925735273     
   7.65562539226468       3.124091431429400E-002   1.73284644549790     
   4.02502352713813       3.310622615123861E-003   5.82964466715859     
   7.77649129820680        3.88832176721326        2.33430061838010     
   3.55271354376002        3.76751746780384        6.21892414051467     
   3.53549875925105        3.94576034709961        1.91552975482409     
   7.79463218645767        3.91546588854250        5.75349736526976     
   7.43526549966084      -5.089611434368107E-003   6.07284643123450     
   3.90117761835041       4.030457318993199E-002   2.33699677007656     
==================================================
     Total energy (eV)
--------------------------------------------------
  -278.765331537594     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.382939548412500      -5.634727198862940E-002 -0.842957903827859     
 -0.616473565639424      -0.575377637062112      -0.327651508357255     
  0.245785257983920      -0.606073130794482      -0.296688566793639     
  8.174332689073660E-002 -0.443530912719172       0.335271902529132     
  9.260336512741346E-002 -0.310977679389117       6.242948471843178E-002
  0.407480255207708       0.441062908355079      -0.327390243099861     
  6.659355576612979E-003  0.464208795862834       0.223615025148824     
  0.419422720337949      -0.174137037448843       0.661802714409396     
   1.52869353583351       4.493037352795557E-002 -0.749477745844767     
 -0.930384202696383       0.560516179858400        1.39228489535348     
  0.533620940005276        1.52571323501042       -1.91276788082032     
 -0.138821078719556      -0.569138686895679       -1.03532186351510     
 -0.751744478012526      -0.723922598155904      -6.553656777078022E-002
 -0.108055713081522       -1.04958685619740       0.545735143544827     
  -1.20321850950726       -1.59540015578066      -4.249554978862929E-002
  0.688459591016368       0.411987615074267       0.390028782131087     
  8.512537759979601E-002  0.728878196347489       0.360906618240153     
 -0.575365342763492        1.01536987388334      -0.390478699019768     
  0.252542873128597      -0.644482402865482      -9.153779983135087E-002
  0.303195435160223       7.312503585692730E-002  0.843636726759943     
 -0.464756582851391      -0.702754966401116       9.487182103085162E-003
  0.578785945615946       0.295038521657418       0.256623587661112     
  -1.57204765539608      -2.446675044785230E-002 -8.697807423587314E-002
 -0.206596774253839       0.116780056216592       0.205503054227790     
 -0.515251872427334       0.239366575373451       0.338027923042389     
 -0.654253211580052       0.164633591473957       0.602413727293263     
  0.524275230647787       5.273384675774718E-002  0.255723629821219     
  0.309571288577210      -9.131303861121433E-002 -0.268973947862736     
  0.734785050174802       0.334068671911875      -3.709184618101772E-002
   1.46167264037915      -0.175636934947413       -1.05499474237101     
  0.331040612339618       0.222047670106134       0.362172142612939     
 -0.559701836931826      -4.794445843100114E-002  0.598993507231589     
  4.564086487541855E-002 -0.449141839891229       0.276628628577677     
 -0.402405220929392      -0.858513422028543      -0.407363557932274     
  5.761966770047548E-002  0.317177324885677       0.609648429936397     
 -0.363156702673011        2.23728144707304      -3.017410170815167E-003
  0.152833746333163      -7.794430825386008E-002 -0.415345906801393     
  0.506451037627672      -0.465002100477879      -0.731556669295408     
  0.342313477479773       0.237132784815329       0.573774581930290     
 -0.237962456227272       0.156732716720144       0.188156020846134     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -12.7257535803023        34.4960492508798        11.9916441599172     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  6.209016244599011E-002   10.1697439790995       -3.00783017037779     
**************************************************
     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
--------------------------------------------------
  1.008072441230788E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.90850229286646      -0.111410431458089      -5.063500352154859E-002
 -4.855002870561810E-012   7.86569073308858      -9.112834496730826E-002
  3.994095995511290E-012  4.481371579899712E-012   7.77855109920235     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.61400297459311        7.73374533656723        3.83384968313977     
   1.64969939745424      -3.511723721035023E-003  0.199367265399077     
   5.79291607480913        3.84459506616718        3.80909426575794     
   1.63157985934033        3.87995932334696       0.258252026183207     
   1.87840446836449        4.05747622646821        3.93110666576962     
   5.64711982225218        3.83774958375554       1.428674744380395E-003
   1.74789523554783       6.813984473685433E-002   4.23627071470106     
   5.72987419792463        7.77167852586230       5.700048670150427E-003
   3.73555248582652        5.97633963430406        1.97048522550041     
   7.67254178195892        5.80794930231319        5.84785621322766     
   7.70243002570156        5.84815890346190        1.99321515863732     
   3.70093749961054        6.05563531884116        5.92205560230045     
   3.68622122100203        1.95684952426409        2.11423767001821     
   7.73947368469274        1.87522901717465        5.99041869594208     
   7.61115763778127        1.85772133981586        2.07133878919976     
   3.75838018080331        2.04698964560924        6.04382568753872     
   3.88814306457020        5.49119528051803        3.93496890418335     
   7.84058484179873        5.46074712580790       7.611281059182340E-002
   7.59695967336547        6.11774013923936        3.93310858145512     
   3.63362018019629        6.33736277431940       6.177003245199265E-003
   5.62852196606412        5.89391435109130        1.76891951983428     
   1.80527040387491        6.01580198967293        5.74117954575674     
   1.63601923302619        6.15768806948049        2.14968191318906     
   5.63025067861976        5.75283368475180        5.99077092489064     
   7.74470605188652        1.69029781040245        4.03432125681410     
   3.90452101003681        1.63417031371740       0.182417659107635     
   3.61196145716342        2.31794900432991        4.08172792800975     
   7.51314910754848        2.00957858998796       0.174341284416431     
   1.71464995926963        1.79141724148104        2.00326003648492     
   5.68624857339609        2.01611552711862        5.87922417827388     
   5.60637236469432        1.99156296892792        2.30904183908907     
   1.75370047056959        1.85702184674222        6.25596174106594     
   7.40408018576929      -1.299467111242615E-002   1.80463858064610     
   3.85494806549570       0.124045528604361        5.66797738936661     
   7.84782537001961        3.81706476778660        2.32751708060290     
   3.52483858626305        3.92128526143703        6.43979749966655     
   3.64143366632443        3.98056188958148        1.72389024959917     
   7.68925845749796        3.89494322470965        5.49666180925030     
   7.66945589353196        7.75288993914282        6.18009637581175     
   3.77090995852954       1.447921883302494E-002   2.51370957589973     
==================================================
     Total energy (eV)
--------------------------------------------------
  -278.544172683050     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.15546909594964       0.378003811014695       0.684748732989121     
  8.141818770931956E-002  6.028273128070852E-002  0.288273838294274     
 -0.180029045140041       0.422150459811675       0.964402287804661     
  0.271422606937719      -0.264186467440125      -0.338955737170282     
 -0.405100117026990      -0.100949963827903       0.481156106608085     
  0.125938711698850       0.307638525880133       0.242492743188409     
 -0.203049133867646       0.343039495906364      -0.783211409091716     
 -0.266179242112111       0.252381219944485      -0.378251620885537     
  -1.31314592882194      -0.965225202171637       0.382946006150684     
  1.368007323908813E-002 -3.321890503848077E-002  0.641209190888043     
  -2.04451450696279      -0.105978447246003       0.124131239406234     
  0.930672896988757       -2.27808420452833      -0.940131572074271     
 -0.105930847774402       0.304868898138710      -2.212161343621283E-002
  -1.62828545879957       0.688347259765996      -0.942464019853528     
  0.763731558898824       0.580622719480972        1.15578558196965     
 -0.734227540692736      -0.308056102647844      -0.435352392236577     
 -7.159157493177716E-002  0.983339801400961       8.525922716788915E-002
 -0.379700403094355       0.341900124543433      -0.838175811028168     
 -0.403592740360391       0.289614766897950      -0.129009203440928     
 -0.384021000022823       0.233329738737081        1.38677565449609     
   1.20960296887210      -0.546486817144198       0.123231286282393     
  -1.25038808022246       8.701384143788383E-002 -4.406861065577598E-002
   2.32702305003350      -6.371406162456815E-002  0.127407522493386     
   1.01757275264779       0.100495326513733       0.206048522772575     
  0.272279432212146      -0.669319141201351       9.191799372229817E-002
 -6.982312400956348E-002 -0.107443887645513       0.177769942326372     
 -0.317695020364305       0.102626194895797      -7.626757068321081E-003
 -0.197218019716594       0.855765883896761      -0.892806148701416     
 -0.385633994461217       0.208205945659276      -9.355107140050262E-002
  0.615135129335797       0.280650504061392      -8.298106055658344E-002
   1.10220705191437       3.766483651890384E-003 -0.441552585841448     
  0.496380807119384       3.826164342329030E-002 -0.130647802998720     
  0.501495489642000       -1.64400069598407       0.274100120689759     
 -0.170665277757617       -1.14478848137265      -0.162354756863448     
 -0.189606929786494       0.897393877022162      -0.492681579040644     
  0.250418161358683        1.07667820747257      -0.615671969653319     
 -0.166749539463109      -0.344906672342371       9.444178407274355E-002
  0.457977312331507      -0.749401836987205       0.803639506349900     
 -0.112125304034544       0.322846428145840      -0.107257157465248     
 -0.612734749397142       0.163396701101822      -0.453842435011904     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   8.01309020929042       -21.2184075962080        15.9342929687786     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.71623306353390        15.6286404741117        13.9682225171053     
**************************************************
     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
--------------------------------------------------
  1.007891011603169E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.89820655674707      -0.111170344006102      -4.665945585533883E-002
 -4.843099331800804E-012   7.86697303825940      -9.273327309089441E-002
  4.019662057622834E-012  4.521013968793801E-012   7.78014877444505     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.60153368838922        7.72020004767457        3.82784149947946     
   1.63473822943471      -7.640675219787518E-003  0.203933809890837     
   5.77811149355291        3.83496233470382        3.80919984211839     
   1.63604034337153        3.86750244355623       0.256699103131511     
   1.87149521422407        4.06590360446108        3.93768733542246     
   5.64907138526590        3.84098613584530       2.122577671720086E-003
   1.75841968813053       7.110116496250653E-002   4.23762777846761     
   5.70648466866695        7.77457235439978       1.583727344146628E-002
   3.71947798693342        5.96163422406199        1.97434579253892     
   7.66942245477780        5.81081062569737        5.85375702015955     
   7.68983711896110        5.84491897163716        2.00185570314100     
   3.70115575937183        6.05969168749455        5.92141332386926     
   3.68375826182599        1.94976416807273        2.11322300151281     
   7.73092321128382        1.88145850415446        5.99696772588660     
   7.61738030881015        1.85829731497121        2.06935889838947     
   3.76144835289288        2.04878305642483        6.04573933216518     
   3.84703004465506        5.49882132373850        3.94161200048579     
   7.81163315121516        5.47278308434611       5.049212245973702E-002
   7.60007038608416        6.10138251348907        3.93554413781197     
   3.63086901611882        6.32926735933290      -1.611130488271981E-002
   5.66011485757683        5.91000334333322        1.77856474580516     
   1.79639610732013        5.99626427542491        5.74464024789742     
   1.63666217736659        6.15163041847962        2.17744816851883     
   5.62660980812802        5.77217536618887        5.97728915145109     
   7.72283532482277        1.70714829060252        4.03238995123720     
   3.85260506090221        1.63743515978865       0.182989107103866     
   3.61517961501548        2.30013818303894        4.07098689490513     
   7.52525741868658        1.97807259341362       0.180880513665550     
   1.70774872309829        1.76106753299963        1.99585891030059     
   5.65360995999270        2.03833220682971        5.88915348427181     
   5.58834747185214        1.98757133561399        2.31763120223699     
   1.74522887546233        1.84623749462483        6.25543548420903     
   7.42697979542401      -4.122819129143118E-002   1.81773731333390     
   3.86311380018202       0.126044551339215        5.63993758630308     
   7.83998731509029        3.83242565801025        2.39757068977686     
   3.52631451699730        3.90001529749181        6.47208279924551     
   3.64568991858932        3.94701909837557        1.71151554067227     
   7.66810553008999        3.88523939432139        5.49882637906203     
   7.69877842580995        7.74314652053972        6.16561507315320     
   3.73987814824772       2.916347865576130E-002   2.50596614739595     
==================================================
     Total energy (eV)
--------------------------------------------------
  -278.418481422235     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.19160581304465       0.381617381087948       0.543709697678660     
  0.158865147050654       1.455849387191273E-002  0.301725385554309     
 -0.185349923863249       0.482750780981016        1.01390581532793     
  0.168794348135400      -0.169164649833245      -0.316981552503998     
 -0.396667042489625      -0.211311487678505       0.563371422618007     
  0.134287740413572       0.352302548655343       0.243702828697139     
 -0.324900229072253       0.320954355055357      -0.762056072349562     
 -4.988936143809962E-002  0.250135554520912      -0.332711367178635     
 -0.843055186070350      -0.670783541838662       0.198161728876302     
 -7.107421555407445E-002 -0.235155106431620       0.341892075221000     
  -1.69145575221215      -0.163459955712289      -3.134650686771480E-002
  0.666315647706793       -2.17952743128016       -1.22619200100118     
 -0.385526060082392       0.382246352953839      -3.766860186049401E-002
  -1.62487708014678       0.527116851875457       -1.16654248140141     
  0.521937624501254       0.332059958047326        1.55653070589810     
  -1.28807852964488      -0.490510112378988      -0.505423329062149     
  0.181131136025556       0.879050025886673      -1.175645148663618E-002
 -0.181090574108414       0.145579940512845      -0.236496103633712     
 -0.462755562492711       0.378184727670706      -4.841771064910978E-002
 -0.356686373816949       0.247558341489763        1.92663468619209     
  0.319034894906616      -0.637885677693665       0.160324350544557     
  -1.03529697991664       8.244279905932768E-002 -1.114563540836353E-002
   2.28661672416278      -0.185898452878798      -6.004115505487131E-002
   1.02095999521147       5.051058195934808E-002  0.221488415884612     
  0.268920273463997      -0.768169888501235       0.196761306910304     
  0.145508734141677      -0.304499415074213       0.113587380156294     
 -0.416550853458640       0.256408364591962       0.183851316423618     
 -0.344784590010171       0.977337291053451       -1.00086858529669     
 -0.291950876855055       0.403648388939040      -5.443772851487626E-003
   1.20545273790854       0.224000141054365      -2.507047137345210E-002
   1.42267261529116      -9.114222990988013E-002 -0.616060817379824     
  0.604053162350856       0.109685679687229      -0.193811541954142     
  0.300160468994039      -0.997387239072616       0.137820772698208     
 -0.218270086345831       -1.25788772098696       4.243575318102097E-002
 -0.261135303470928       0.551906322049095       -1.04498921022893     
  0.260980479388734        1.34713418432242      -0.759751414514981     
 -0.134397511661402       4.302713740020555E-002  0.210868331096981     
  0.452816237216758      -0.591829791469592       0.920081150318787     
 -0.366956437068578       0.553740554384234      -3.335082971035091E-002
 -0.383503958636329      -0.341385993960688      -0.445124877827742     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   12.8808980514216       -21.5970091172464        18.7439106051163     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   7.23128328831848        15.3386663809206        12.9043496450792     
**************************************************
     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
--------------------------------------------------
  1.007891011603169E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.89012678265970      -0.111770259480313      -4.205963266136729E-002
 -4.807752159782410E-012   7.86793933892585      -9.346440553117960E-002
  4.082886204980592E-012  4.609612990133975E-012   7.78206256648878     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.59370562682529        7.70636667061537        3.82494549155206     
   1.62017510273822      -1.265237021763632E-002  0.209362943170636     
   5.76528425212287        3.82568785868120        3.81278600484373     
   1.64199551051484        3.85595685299231       0.255973492135820     
   1.86307313245988        4.07395321327040        3.94651625810514     
   5.65405165184448        3.84501232272365       3.283840590222274E-003
   1.76875418163631       7.512652269009160E-002   4.23777523034524     
   5.68331663824043        7.77664139468867       2.676933182242736E-002
   3.70276384949572        5.94404376892318        1.98047850281158     
   7.66821599388809        5.81223722874713        5.86256351112636     
   7.67559611464829        5.84185137028882        2.01134495481731     
   3.70307148487661        6.05758728973785        5.91874362982865     
   3.68054070092997        1.94197690283181        2.11379756913864     
   7.71992549011115        1.88874541578042        6.00259182811342     
   7.62779483058991        1.85894946671427        2.07200776205828     
   3.76247868283678        2.04959381556238        6.04627535578823     
   3.81373260331301        5.51909843553349        3.94978017240513     
   7.78386198708879        5.48674890800965       2.214688045125467E-002
   7.59840144344325        6.08659892786988        3.93652784405921     
   3.62366061747601        6.32156385720098      -1.421510931169987E-002
   5.69661533464263        5.91621620727310        1.79359440994694     
   1.77278575384699        5.98080629266193        5.74933289529411     
   1.66973309565061        6.13993260231314        2.20429715370157     
   5.64007758546425        5.79134496556161        5.96667143465188     
   7.70439962660964        1.71160577957713        4.03266355509298     
   3.80353584408895        1.63797728194353       0.186988816904772     
   3.61240388646721        2.28406271307807        4.06286310255860     
   7.53737824913613        1.96098740080945       0.170814007716427     
   1.69861185344034        1.73580624589275        1.98946429398112     
   5.64472089467017        2.06200813305110        5.89625927273880     
   5.58959991549864        1.98076144166173        2.31733322283046     
   1.74344204014969        1.84002684747106        6.25299323942429     
   7.45844601363030      -8.524442108594713E-002   1.83133826761020     
   3.87232862328932       0.112385203127655        5.61367471514586     
   7.83082175428199        3.85228610664328        2.45300649218433     
   3.53341194017505        3.89430479685840        6.49715506649259     
   3.64821758409289        3.91347591080599        1.70243627307138     
   7.65570939236708        3.86367687659517        5.51468855155103     
   7.72459516508785        7.74095763963930        6.15279115872806     
   3.70456513317063       4.037732699006372E-002   2.49157281453587     
==================================================
     Total energy (eV)
--------------------------------------------------
  -278.449072429092     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.15926553459622       0.404226857319366       0.387769200541345     
  0.260852362310226      -2.671082184609281E-002  0.287215642844578     
 -0.193315565947921       0.500676720619569        1.03939697611681     
  0.107964148382157      -7.364932367149188E-002 -0.325090772031096     
 -0.356942555630306      -0.277443218301234       0.630351650605051     
  0.107275316954146       0.371208587730866       0.243761756066379     
 -0.409645424186088       0.260580208354859      -0.730113466171856     
  0.111714673911343       0.247424168434778      -0.274491243323817     
 -0.372996597253448      -0.365879774283460       8.474562119628204E-002
 -0.185298358393782      -0.352504843533718      -5.134071308871559E-002
 -0.703110953928750      -0.280745306277779      -0.151823883350672     
  0.347807906376921       -2.10483220260415      -0.969012692641479     
 -0.442659166625774       0.404210318488673      -8.580137585903064E-002
  -1.42436133974245       0.315964382389881       -1.38076435870364     
  0.210373922342797       3.295122900964986E-002   1.57456764783157     
  -1.55042428489808      -0.726776475320219      -0.483268984335919     
  0.398614891881595       0.661547659389709      -8.832636115885625E-003
  3.801748646682103E-003 -2.724794582206377E-002  0.415587604134538     
 -0.469942421696831       0.412048099749262       9.015908991607967E-002
 -0.283563244443621       0.186828442027465        1.71943053807962     
 -0.540321173449451      -0.719897864904158       0.156959926591439     
 -0.554447283731172       6.462985273589889E-002  3.191708859262077E-002
   1.48453578151841      -0.351674329164398      -0.237347975550285     
  0.800902076963252       2.255510335727190E-003  0.239619774411901     
  0.276007312321267      -0.810149292818959       0.209582537700288     
  0.335060221076541      -0.424818735885110      -9.142449158264905E-002
 -0.436338990898304       0.385041858479374       0.366878388213577     
 -0.436974927000068       0.990824083415621      -0.612657980144295     
 -4.863625846133981E-002  0.588429780922719       8.512977737079941E-002
   1.34552963481760       0.139584326411219       1.653632081158585E-002
   1.30085176548260      -0.159347403858589      -0.713994056629149     
  0.581859752710618       0.179652204241943      -0.258975888696643     
  0.132156731683036       1.029691123755446E-002 -3.714012291222457E-002
 -0.245412491667895      -0.939640757057202       0.294021361254673     
 -0.308921407911547       8.945820766497267E-002  -1.46326229019588     
  0.271447081322952        1.37112823685640      -0.906018867032487     
 -8.763448855577423E-002  0.391285831458073       0.333800700570074     
  0.435765800458525      -0.260916873604721       0.929898974883972     
 -0.564601492628877       0.625585903138288      -7.556871122178543E-003
 -5.546248211125176E-002 -0.731225913922222      -0.345587001601868     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   13.7582468911234       -22.0197048227529        16.6637455730886     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   8.13212364378856        13.5286637859188        10.9805068504764     
**************************************************
     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
--------------------------------------------------
  1.007891011603169E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.88383569203716      -0.113534426498350      -3.664254362174502E-002
 -4.733817530597691E-012   7.86946450996812      -9.401388425563774E-002
  4.209697761681502E-012  4.760477313970305E-012   7.78502719947954     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.59091568472759        7.69306387761290        3.82373792350915     
   1.60671038274019      -1.864349909898338E-002  0.216284554302320     
   5.75352321823184        3.81607859371226        3.82040188265157     
   1.64957616040510        3.84521253910904       0.254365868171111     
   1.85356327852122        4.08131021034724        3.95727979278566     
   5.66057539901889        3.85012899873391       5.322313247360730E-003
   1.77946682883200       7.921055086399291E-002   4.23733304565163     
   5.66119842367624        7.77884288230092       3.717500855956467E-002
   3.68731935016219        5.92627791511394        1.98789067555946     
   7.66865173432188        5.81134271244424        5.87284693139302     
   7.66202024223445        5.83812586066072        2.02124686528885     
   3.70694446363101        6.05057301393342        5.91554072322143     
   3.67676884126976        1.93396457607005        2.11590288106697     
   7.70612494792297        1.89573165373006        6.00603525049723     
   7.64077173161469        1.85894676314486        2.07918441666988     
   3.76247324367419        2.04787810789175        6.04618287069897     
   3.78920353472107        5.55087246812778        3.95822529322344     
   7.75869333005931        5.49966616953989       3.295670537830247E-004
   7.59154597775427        6.07536082644440        3.93915037031563     
   3.61365338326380        6.31735977863357       1.093033542478859E-002
   5.72780303723406        5.91198823053653        1.81175736850590     
   1.74400869060650        5.96720730307420        5.75443232155451     
   1.72696797261308        6.12219363896011        2.22889764392934     
   5.66574114348647        5.81085620634755        5.96174545156300     
   7.68937341080992        1.70103837673674        4.03817757763696     
   3.76101393806742        1.63152299787337       0.192526264191314     
   3.60396433281170        2.27481361467628        4.05883429858576     
   7.54457455489891        1.95799710245067       0.150783143920275     
   1.69059981518497        1.72018672010303        1.98400552267219     
   5.65788900596977        2.08420448358597        5.90113184751551     
   5.61057705839664        1.96861501719675        2.30794692148880     
   1.74741865020707        1.83827783577455        6.24856570621915     
   7.49390458446328        7.73945088432176        1.75038099455358     
   3.88275711477538       8.785342714795144E-002   5.59429289485279     
   7.82134327849419        3.87036226906679        2.48688654794957     
   3.54508285563794        3.90430738575312        6.51354894930282     
   3.65196305904903        3.88711108043653        1.69989790640965     
   7.65167147295263        3.83922322918696        5.54406573851095     
   7.74451333328505        7.75019392140988        6.14047653389148     
   3.66647922781240       3.998755135989365E-002   2.47134139056761     
==================================================
     Total energy (eV)
--------------------------------------------------
  -278.518666895732     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.09287134737573       0.444727693612507       0.251173464715285     
  0.369734942079433      -4.258299246097508E-002  0.217874613598278     
 -0.181699903462198       0.473170739328893        1.01576616647205     
  7.276499937108089E-002  3.821690670865881E-003 -0.356216010350278     
 -0.300097349956551      -0.313500507596120       0.668175346337742     
  7.708059367856424E-002  0.352574646465761       0.251258155521855     
 -0.482099990329060       0.189374031275155      -0.676639015129788     
  0.225582037844172       0.249038450181700      -0.228802331547725     
  0.174222791013637      -0.135856900218227       4.714724400353799E-002
 -0.311804501612830      -0.277259626525961      -0.381873517838800     
  0.390530070509079      -0.483725338706247      -0.206876516951289     
  6.466032992467152E-002  -2.10127416895970      -0.340811235446601     
 -0.260340625339199       0.367526008702095      -0.147021940829641     
  -1.05429179850348       3.885517567348649E-002  -1.48960679552191     
 -0.136198304568305      -0.158820243004485        1.33962032668149     
  -1.47564981757666      -0.816056812767670      -0.376916130812945     
  0.576329931255425       0.358657876357718       2.887188018676329E-002
  0.166935040582093      -0.164238389109556        1.01049737680582     
 -0.420216424789599       0.403146585012205       0.142546144081540     
 -0.183282165506874       8.151355306342867E-002   1.00479620586584     
  -1.23233933956087      -0.745276598196228       0.118637906231246     
  0.157715208439679       7.557805773664206E-002  6.734844386867921E-002
  0.239486738543353      -0.469245581465168      -0.354799972795347     
  0.276706623243759      -1.722621103250612E-002  0.258641401525500     
  0.302835366782866      -0.775149011094190       0.138127499135615     
  0.483487383667312      -0.433513521120290      -0.333046534595123     
 -0.372741204820325       0.436394289522694       0.476891079456713     
 -0.457060261969234       0.940122974498841       1.976965368168809E-002
  0.248365577776719       0.727073872256402       0.162996793488598     
  0.962503671431885       3.418471347931003E-002  4.532001082111561E-002
  0.792947323061257      -0.177678029738432      -0.716663578754853     
  0.491531386799685       0.233196063511522      -0.309917501630415     
  2.130031946867779E-002  0.964257937020522      -0.200651236102299     
 -0.265603967755641      -0.399001592734647       0.522564030883550     
 -0.316561096104740      -0.364511799366919       -1.65582658618467     
  0.286253052945144        1.14551668931609       -1.04560181520966     
 -4.399503072444630E-002  0.612191374741944       0.420297505923624     
  0.413786002307963       0.175892046340802       0.786708544520287     
 -0.689158808327950       0.417027646770338      -2.365837936918175E-003
  0.302705915994121      -0.849086487168886      -0.171468420264481     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   13.2250248900514       -22.3426622162406        13.5270533549863     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   8.58522805455859        11.0855206699918        8.72361006899408     
**************************************************
     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
--------------------------------------------------
  1.007891011603169E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.87839542603350      -0.115256257114821      -3.106981710141467E-002
 -4.600600662934214E-012   7.87095221647909      -9.383968830448923E-002
  4.449293619339932E-012  5.006699937361034E-012   7.78784975210266     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.59164912489152        7.68123102829218        3.82210907286715     
   1.59416002607876        7.84553377435350       0.130881088312064     
   5.74217386828401        3.80720758651690        3.83184893248950     
   1.65808964212802        3.83467045142998       0.252467307882857     
   1.84332741563321        4.08773305193469        3.96980746582195     
   5.66710609469384        3.85696291451961       9.122623255104913E-003
   1.78915433788173       8.335860629208408E-002   4.23576762628612     
   5.64096319852792        7.78120200571703       4.762005770624195E-002
   3.67204733458767        5.90865863404531        1.99554659324849     
   7.67020707477118        5.80891679618494        5.88269677187998     
   7.65115535929226        5.83237414448192        2.03074143450102     
   3.71085037368061        6.03886686122960        5.91097368999105     
   3.67167823684356        1.92662478234096        2.11795772273094     
   7.69009032003396        1.90241575868256        6.00641855221252     
   7.65437485841721        1.85832012148915        2.08882851516741     
   3.76039051176535        2.04332122868922        6.04347216753032     
   3.77290494132320        5.58839133875598        3.96770031017318     
   7.73537323732005        5.50879908392292      -1.041944239805663E-002
   7.57842180810749        6.07045808776487        3.94459666428098     
   3.60045188752801        6.31383600974662       5.164571161081737E-002
   5.74163316441868        5.89789978872393        1.83305461998464     
   1.71728576421126        5.95648483107671        5.76269658884612     
   1.78789246825760        6.09915485780270        2.24876033921968     
   5.69463907422354        5.82873542023535        5.96130726275977     
   7.68016516537841        1.67888361277580        4.04808482970166     
   3.72808560481315        1.62181301059367       0.193759066419095     
   3.59204116684696        2.27127348702474        4.06250553061412     
   7.54593673945478        1.96881702766563       0.130049202388724     
   1.68283879539566        1.71731203365952        1.98207987119378     
   5.68790500901451        2.10396921192721        5.90408874268246     
   5.64592838736395        1.95071573625424        2.28651677044348     
   1.75722073583697        1.84221067853960        6.23625405022848     
   7.52437662151197        7.71077323238413        1.76065763833776     
   3.89201102935997       6.020505558211881E-002   5.58362111912549     
   7.81036479697736        3.88286881222948        2.49618690583934     
   3.55996527949271        3.92745916657026        6.51735783711817     
   3.65497139599114        3.87166608330008        1.70434690749814     
   7.65490390751517        3.81772690731967        5.58473407394420     
   7.75387015849739      -0.103048217003019        6.22620300314865     
   3.63324986918012       2.694504325343112E-002   2.44843526226483     
==================================================
     Total energy (eV)
--------------------------------------------------
  -278.528721186773     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.01822120395659       0.486165251747865       0.169424893258504     
  0.477638775316331      -2.554008570969356E-002  9.266413799962715E-002
 -0.157455922266539       0.412364948157922       0.925859636228189     
  5.789728766875447E-002  6.128135206413869E-002 -0.418893063432631     
 -0.241669872840033      -0.347917477429234       0.678531699417347     
  4.019677714929958E-002  0.304946138955465       0.260279454965091     
 -0.525126432549264       0.127332202897997      -0.597951160340051     
  0.277410270969134       0.242203178838488      -0.199562491663389     
  0.932966608554604       3.313232245119248E-002  4.293616914743077E-002
 -0.487776743683633      -6.525757523575643E-002 -0.549389404661414     
   1.07443370050029      -0.602605986896225      -0.275256596639099     
 -0.121993778240159       -2.09216014700455       0.416220350224881     
  4.423695759140088E-002  0.245482194998372      -0.210892525162922     
 -0.552182805850655      -0.300205825236528       -1.45467573914742     
 -0.503619691825297      -0.216775358086306        1.02784633199438     
  -1.14782088928931      -0.750018757455526      -0.202731723102932     
  0.698805709559131       1.906060028968703E-003  8.638384614203576E-002
  0.294168519888569      -0.234721755137378        1.41150719626523     
 -0.307342406245318       0.339213291460893       0.150880955787607     
 -7.644993514871860E-002 -7.201791413854868E-003  7.738687919201055E-002
  -1.55941929501688      -0.693315224344380       5.931840532849158E-002
  0.893694198962895       0.106665989467252       5.645004787312930E-002
  -1.16946369318379      -0.518345404619278      -0.351356964865383     
 -0.353455167344240      -2.949599844344827E-002  0.269222257664617     
  0.331493467182591      -0.668842953076882       5.071518179164849E-002
  0.574069806819556      -0.349831721945262      -0.432321888626694     
 -0.254062482497698       0.423761299110792       0.375449035949376     
 -0.397576131598429       0.859376364283850       0.554194642599035     
  0.580932957102139       0.783507948848074       0.200792500767772     
  0.194280350280160      -7.345144499154976E-002  5.346909780443932E-002
  9.636672758749713E-002 -0.116091028996672      -0.609992493372166     
  0.340366364682031       0.249374259173890      -0.310553089149080     
 -5.466256777919095E-002   1.50645929882695      -0.295806339953581     
 -0.277698181326247       0.154155534143560       0.681122568626962     
 -0.264962090040147      -0.711106865007112       -1.58326207149947     
  0.282645460534682       0.781699240889238       -1.13409181599113     
 -1.000682940646626E-002  0.737135412831839       0.465496944064439     
  0.405198954534908       0.652306562938645       0.510920754910035     
 -0.731017343866267       3.319272731567462E-002  6.630791886459693E-003
  0.587308356748400      -0.738391395018668       7.786701368018595E-004
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   15.5533201428877       -22.8797856411074        13.1554492048474     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   8.68282289924109        8.36377231164985        6.46479235306321     
**************************************************
     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
--------------------------------------------------
  1.007891011603169E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.87394023678635      -0.117176981438086      -2.606261794928677E-002
 -4.471542549646531E-012   7.87272618369970      -9.409591712705544E-002
  4.659546518943543E-012  5.212595465948650E-012   7.78993167735496     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.59579629619341        7.67093960140093        3.81936459384375     
   1.58248179853360        7.84030585899205       0.138559550196800     
   5.73047985194577        3.79928692726150        3.84387153172186     
   1.66697466989906        3.82373848513178       0.249446515544957     
   1.83167669777027        4.09240882611390        3.98277728852599     
   5.67461298171395        3.86442292920349       1.251941513120782E-002
   1.79929917246947       8.776856337201838E-002   4.23310181313899     
   5.62181716464625        7.78414862184523       5.616067508389932E-002
   3.65984785258114        5.89123965451028        2.00172349724315     
   7.67097010796555        5.80556557181575        5.88977848887721     
   7.64290593241566        5.82492566423550        2.03837709711595     
   3.71484315861934        6.02213795293109        5.90566583225609     
   3.66690017800630        1.92066419543105        2.11794282585419     
   7.67357440905479        1.90801368682768        6.00265702343717     
   7.66764639141528        1.85746428175804        2.09937813187176     
   3.75735329906781        2.03596336745754        6.03875574703336     
   3.76628601452582        5.62792580047754        3.97639947677971     
   7.71660821030758        5.51232765857361      -3.802152532764264E-003
   7.56186408913750        6.07040388921269        3.94965868559462     
   3.58655701668720        6.30814455536409       9.434329140233998E-002
   5.73401217397448        5.87505678481724        1.85611009180648     
   1.70455090954785        5.95052191990423        5.77004818382432     
   1.82967393297715        6.07197925840163        2.26560406198414     
   5.71920269142877        5.84387424570262        5.96396760827369     
   7.67867169466181        1.64596462636918        4.05651215628960     
   3.70243160394662        1.60939662488138       0.191232466404595     
   3.57522801783016        2.27725464075539        4.07006710770294     
   7.54452180884976        1.99418674394530       0.115338515863243     
   1.68507952479523        1.72550140958097        1.98258944128024     
   5.72563559806179        2.11953891064150        5.90632519370507     
   5.68673856001091        1.93357383245108        2.25527883767211     
   1.77257370686590        1.85012396657235        6.21685342822075     
   7.55248586963639        7.70517068324601        1.76364580317158     
   3.89732474425922       3.461745161429018E-002   5.58320576665619     
   7.80063956619274        3.88630534664025        2.48190712471968     
   3.57967256272104        3.95935072293104        6.50238810737088     
   3.65987108394727        3.87002939402104        1.71633577655955     
   7.66690610051553        3.80883010732815        5.63015318672129     
   7.75147609196435      -8.388659829439604E-002   6.21568881447453     
   3.61070004562799       4.275783411779458E-003   2.42847393250373     
==================================================
     Total energy (eV)
--------------------------------------------------
  -278.544373976765     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.938248562113986       0.508827697711361       0.135815115346086     
  0.556399974185794       1.264185663700551E-003 -5.908687847150793E-002
 -0.115507571122810       0.374600481667872       0.787228417993804     
  5.486585717150387E-002  0.124426976084533      -0.492875242415821     
 -0.193206032052270      -0.354415751382280       0.658118346981127     
  2.144403140967766E-002  0.261470906638450       0.286448442147129     
 -0.555023409021234       5.462794471468751E-002 -0.526911632461015     
  0.322866732361823       0.213558508831889      -0.166419910154285     
   1.67549404425185       0.169504862248705       0.106670665494878     
 -0.570273234434893       0.193338916577605      -0.485995142976025     
   1.27470542775297      -0.475137419005011      -0.373193914575568     
 -0.197400522772374       -1.99809971630306        1.05103513233234     
  0.343026698362329       9.854227540985122E-002 -0.213084060675876     
  0.100417881486466      -0.628874171611991       -1.25839300486511     
 -0.748324148706756      -0.196140440384703       0.693731435797435     
 -0.784835820403133      -0.594898254446176      -2.354139783664837E-002
  0.750313556803502      -0.351172764566967       4.790185570853648E-002
  0.383347624226497      -0.228894504386120        1.43304374536335     
 -0.186246228209419       0.240581169454349       0.178458106476144     
 -2.556762842834175E-003 -5.049845777356554E-002 -0.714397640001982     
  -1.44531545438657      -0.554243282298220       1.474995352003310E-003
   1.32818855063330       0.158000115013240       2.584760691120499E-002
  -2.35481977943022      -0.505037463128103      -0.278960746417982     
 -0.875734144111486      -5.514113595804065E-002  0.275921134265185     
  0.326489726492988      -0.471969849044262      -0.105639013857561     
  0.636406628765039      -0.195928453444193      -0.434205826245763     
 -7.613867322680271E-002  0.337401925694620       0.144214257699657     
 -0.282461790798930       0.736088355838692       0.948686218702498     
  0.752376221120779       0.769177461126146       0.197519207806406     
 -0.667930871854636      -0.160986752842991       1.747224449162692E-002
 -0.579967628838606      -2.742810732095810E-002 -0.425648500364593     
  5.997333673482314E-002  0.234916663655477      -0.272258704508603     
 -0.154970601301545        1.41924350633559      -0.296243622297420     
 -0.259816806220211       0.588449002300489       0.757516487493028     
 -0.190906230779903      -0.868780861225084       -1.31807727464958     
  0.240375457196959       0.372816079193403       -1.11463736694972     
  3.878746007802347E-003  0.646259140839933       0.434616140540174     
  0.395810466630737       0.963750806238279       0.170066963969664     
 -0.695948579901504      -0.338712448153355       8.173453197561635E-002
  0.766206092093251      -0.408032726409353       0.126346390346581     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   19.3375892703674       -24.4227796465792        14.4999293736557     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   8.36230630340719        6.66570080740300        4.27105320145396     
**************************************************
     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
--------------------------------------------------
  1.002671907092496E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.88134871898659      -6.492780226445416E-003 -3.278926270796251E-002
 -3.612289278478673E-012   7.85995000028188       1.161492608799419E-002
  5.634115503557705E-012  5.947561893340975E-012   7.89999180512760     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.64949560909882        7.60781765555355        3.82319980754707     
   1.64049770059328        7.43794137027083        7.80546360701702     
   5.78308836405605        3.58127563292793        4.25636388625674     
   1.84997186415874        3.57679909728018       8.557011722342824E-002
   1.65126219539460        3.58113503947485        3.95719876907117     
   5.96529764670882        3.60757376545430       4.679312945052409E-002
   1.77676548222104        7.58608695125031        3.86839013827839     
   5.59533851175042        7.49599486860576        7.85617508131621     
   3.80728505685888        5.56812538652668        1.93313320009889     
   7.72283081528506        5.63584831922577        5.86231540250399     
   7.66234066446966        5.59046247749404        1.99813764012768     
   3.70641322622493        5.60476736473644        5.88102665523025     
   3.76306765362660        1.71166086143550        2.01528948369958     
   7.75038117686950        1.66002803452452        5.96232643004692     
   7.70553220368489        1.65459669926930        2.01660268138711     
   3.74794464893843        1.67657041574118        5.94347186474504     
   4.04648241633417        5.48271548892188        3.90632752186467     
  4.053757664416770E-002   5.35953025362395       7.990265839163395E-003
   7.37445532254615        5.71266912786649        3.91549621816379     
   3.49320561821329        5.75942273750933        7.86729345562262     
   5.79253578363279        5.76526309398987        1.65244211711676     
   1.79810928853800        5.82520756903257        5.64888342122937     
   1.78443740353738        5.26822813656371        2.18229599565276     
   5.72152642094985        5.41735164995936        6.10536904617488     
   7.57758181090718        1.46929029269246        3.96639975409206     
   3.63463999899219        1.50244034840253       2.576837750943949E-002
   3.89295205069824        2.01642676552916        3.94198138820251     
   7.84603372790730        1.83529664469978       4.787324340402848E-002
   1.84588884809968        1.95457347560338        2.16005436756440     
   5.72040982578395        1.91247220170369        6.12888538181267     
   5.79138366157124        1.53325241580018        1.90364714065495     
   1.82202414218590        1.22940298611042        5.79126133188462     
  5.916278250406963E-003   7.50660872351615        1.91480930749080     
   3.99168035464897        7.53320406201502        5.73693147347189     
   7.42767018072356        3.69512258105591        2.32261820334391     
   3.54343187462130        3.58703125085313        6.02670490233215     
   3.89570896862863        3.62007820962355        1.71267043376673     
  0.156946241437761        3.67288632778787        5.74289249351301     
   7.49017481115602        7.61318243105111        6.00292338785823     
   3.52475697669896        7.72223190798094        2.20365535212793     
==================================================
     Total energy (eV)
--------------------------------------------------
  -279.016485358166     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.195132083285709      -0.214271487430441       0.359743860520535     
  0.332433792666266       0.409181506815963       0.270257518715777     
 -4.976500219585001E-002  0.438178706334728      -0.702703703791240     
  0.231589702168254       0.211089298324127       2.595433515400244E-002
   1.06594794586298       0.246698865444174      -0.103299938398770     
 -0.576427567343548       0.154541195148629       0.353484914267488     
 -0.320963647431676      -0.221281021904915       3.085050560702078E-002
  6.428691667234734E-002  0.522840096197955      -0.495144830823898     
 -0.920265109321657       4.581361674099602E-002  0.684577472983180     
 -0.515028423083563      -0.303274563004934       0.409212563618490     
   1.21163475323086      -0.629157609880557      -0.344485146384850     
   1.19342253983396      -0.667461425790794      -8.977636963637625E-003
  0.644885270371943        1.13351416010081      -0.604842086987757     
 -0.375018688953042       0.113992592958853      -0.634227070577096     
  0.556011903158493       0.453890320166498      -3.146289921045560E-002
  3.482459983869757E-002 -0.648903641415066      -8.621045454396105E-002
 -7.570596699351974E-002 -7.128167069681497E-002 -0.153684526754961     
  9.967561911086577E-002  0.268818690846428       6.502570775487237E-002
  0.185170385228179       0.480509642954892       0.368297854117708     
  5.929710836865929E-002  0.240611734497031       3.925286210333269E-003
  -1.33365331506233       0.266573817592746       3.369525931430747E-002
 -0.438238595460916       0.134535631391613      -9.350371299394956E-002
  0.120085022392993       0.686613353738143      -4.050680952339861E-002
  6.720266067672641E-002 -0.276051969781925       0.402353468527283     
  6.749386580505026E-002  8.153726832917821E-002  0.360913960197065     
 -0.221385942699081      -0.416827066967519      -0.320830292667707     
 -2.744494259024345E-002 -0.609203888775845       0.533778380568578     
  0.278831367971853       7.841128335882175E-002 -0.337537783330516     
  -1.01456111842361      -0.329039864522661      -0.125256181499478     
  0.497138718612695      -8.912761935630531E-002 -4.138050757131978E-002
  -1.09151195027540      -0.514186712636709      -0.357565638748709     
 -0.209230265819196       0.871564072255063       0.301776880146148     
  0.356740168779983        1.12919844788188      -0.367262413979096     
  0.217655749751735       0.725095021190080      -2.960798660803689E-002
  0.143825751408743       -1.45693501625887      -0.615503812954456     
 -0.411945181152839       0.771358356125135       0.278902152171756     
  0.624071931632829       0.814582607290799      -0.301253144868792     
 -0.776061634740929      -0.432371050039179       0.775524016273751     
 -0.332823248340353      -0.959302442788114       0.663703156972183     
  0.439510975556348       -2.45982824828876      -0.134568014873638     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -28.1362744461344       -12.6503488784897       -27.2844761032541     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.74649039660562       -4.74328732381280       0.365987972258004     
**************************************************
     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
--------------------------------------------------
  1.002671907092496E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.88427164865079      -1.978728680065393E-002 -2.267680054614210E-002
 -3.548603053522713E-012   7.86468239837526       1.099056384766943E-002
  5.635165043579288E-012  5.950290664838448E-012   7.90164389366354     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.66156269527695        7.60627575828114        3.82691573252329     
   1.64623577877229        7.43708544201139        7.79867022518579     
   5.78674370476371        3.58118004301063        4.26581947433983     
   1.85029485748295        3.57644289930349       8.558662952044764E-002
   1.65235636170572        3.56886553692310        3.94899904435151     
   5.97386722359512        3.59294611796212       5.903512022118135E-002
   1.78052222864234        7.58109140199257        3.87423750153905     
   5.59770189800740        7.48853925931094        7.85198428531736     
   3.80267251776578        5.53812159517077        1.94333780950641     
   7.72484247866707        5.60532514269652        5.87287099462497     
   7.66265821592412        5.57054895581405        2.00496880888238     
   3.70522097570161        5.60625847099588        5.88876342135871     
   3.77251429219532        1.71023261842150        2.01615697178084     
   7.75819085250991        1.64242197531004        5.95942821897552     
   7.68547335383743        1.64260661434785        2.01619517955650     
   3.75881496143628        1.65951870754941        5.94668228960024     
   3.99310388817951        5.47495633041071        3.94409892661217     
  1.888515311978228E-002   5.35713335838557       1.517429859240837E-002
   7.37429240319280        5.71293528134813        3.91784106503410     
   3.50463300848386        5.73387895715411        7.89302198970300     
   5.81498810977626        5.73996196634840        1.65569837122298     
   1.79998335206027        5.85198650429959        5.65163711830518     
   1.83264469563057        5.25242099184359        2.17092363255973     
   5.71191387047438        5.39719592649381        6.10946391466998     
   7.56703809796842        1.44409161475936        3.99573028565845     
   3.62291434793387        1.49728038490559       4.844680562361266E-002
   3.89660962313483        1.98236865941827        3.95319808000263     
   7.84114444231985        1.84433007718824       6.192687719164556E-002
   1.86295912799992        1.94351576089903        2.17658083153079     
   5.73204446543024        1.90319559752945        6.13875994645746     
   5.76490700603798        1.52568157342535        1.89101314247583     
   1.85774668821924        1.24803607241210        5.79504977343595     
  1.023670407523168E-002   7.55141851907347        1.91000363672348     
   3.97374052504863        7.49864762841572        5.71688073761859     
   7.42527493771164        3.65721226085945        2.32197474500161     
   3.55484710061687        3.59333772366089        6.03856003236345     
   3.92640409472619        3.62973052216442        1.70118416426232     
  0.142980187389375        3.66563789784098        5.69056357287743     
   7.44265393148736        7.61572992995125        6.03335983014669     
   3.52712617591864        7.70820517606363        2.19575251081733     
==================================================
     Total energy (eV)
--------------------------------------------------
  -279.007542555159     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  7.209362408060684E-002 -0.253277506477328       0.339685458394478     
  0.323353809661934       0.410284263156315       0.347811712132866     
 -0.178727462845849       0.367325139991105      -0.659433308120761     
  0.308552551674287       0.137348687984557       1.476218583556959E-002
   1.21414802439500       0.262600186681842      -0.119124190358303     
 -0.682111659334924       0.184642353760691       0.240571476337747     
 -0.250356755664115      -0.117960358869107      -0.103940265809879     
  1.289514993266472E-002  0.443662996386839      -0.375403369896723     
 -0.508491916775070       0.648358550957874       0.784622598723466     
 -0.665087502727155       0.153428420994648       0.333871834183543     
   1.53109926848970      -0.235857642177538      -0.323671183457549     
   1.14799259891683       -1.13503661078069       0.236550682561508     
  0.331318838136162       0.685737649174087      -0.483350266680979     
 -0.383149150942333       0.200077143898805      -0.268832822877537     
  0.925559932673623       0.500672644573709       0.312263347813532     
  0.187266127749370      -0.338956632081049       2.772170845196632E-002
  0.183331231344360      -0.177817401443602      -0.688725542759589     
  0.284734841286183       0.202163719340183      -0.160884791362409     
  0.260174213450430       0.431783828802216       0.466862325509151     
 -8.723558691792001E-003  0.393219507026319      -0.238987036192137     
  -1.69438998976335       0.345784676053631       0.107640273930003     
 -0.615486025919883      -1.480166382880645E-002  8.765156974193904E-002
 -0.552661158968387       0.668439002826765      -1.284169255513539E-002
  0.187180314766421      -0.237783381034887       0.382256746239384     
  8.465128599478990E-002  0.121994201691943      -0.258359726950192     
 -0.171817516918378      -0.418961591132817      -0.576804413186027     
  9.957530670906437E-002 -0.435916302185786       0.402752737583663     
  0.332697253435322       3.764871729626097E-002 -0.406314200219220     
  -1.34253294035585      -0.271648295984201      -0.195661206330055     
  0.388879112861138      -0.106632704208037      -5.308360345759649E-002
 -0.633852177632722      -0.539379353209278      -0.299672142773545     
 -0.799803418178933       0.680188905168411       0.239370650965425     
  0.275319690473575       0.136782543123458      -0.357808073946685     
  0.350227021208619        1.25619978687122       0.129347913639690     
  0.219143824677442      -0.947018118287067      -0.546496409477371     
 -0.447360160375074       0.467251466870535       0.260387935663970     
  0.568153880358747       0.302278353064271      -0.168275443319484     
 -0.784071926707991      -0.353862014948608        1.04823338795868     
 -3.155740973997618E-002  -1.24984812207985       0.615060781929758     
  0.456020296247637       -2.19776990864293      -8.630006091173421E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -28.9137871249457       -15.8607575462046       -28.5878112400607     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.22498810070953       -3.35592477214755       -1.97234007568600     
**************************************************
     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
--------------------------------------------------
  1.002671907092496E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.89313342504189      -8.485800554579102E-002  1.442691536062154E-002
 -3.559662405985111E-012   7.87674349514860      -4.111663153675785E-003
  5.617079348707562E-012  5.931588248491112E-012   7.90111439478948     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.72434286763886        7.58184136012108        3.83258422473405     
   1.69289609603623        7.44240991385525        7.75080086312017     
   5.78702198744678        3.59651445854987        4.26030947065890     
   1.86552230795004        3.56878057847971       7.351302288781279E-002
   1.70645533470866        3.50943654304423        3.89941328039665     
   5.99197016351142        3.52458376343031       0.108248331428272     
   1.79466801311461        7.53535303305828        3.86693758552957     
   5.60025037941434        7.46274302085378        7.79420424060629     
   3.77594330244362        5.41893660050997        2.00721542416202     
   7.68757382713123        5.45197360093078        5.90292346254937     
   7.69675203418289        5.46464826575140        2.00051408913773     
   3.73363419814144        5.55575368020558        5.92596535031672     
   3.80773431102498        1.69548119480074        1.99032835270998     
   7.77577077711090        1.55346469992710        5.92397730709544     
   7.60779426338884        1.58584735984800        1.99986110166389     
   3.82351447673696        1.57628293379580        5.94741765348581     
   3.80843887016967        5.34814434774137        3.93167734604541     
   7.89040476610636        5.24982484262799        7.88476046704154     
   7.44092680366103        5.77473013348386        3.97968404281656     
   3.53884122513495        5.72180367846758        7.89238485154033     
   5.68839779729867        5.72204464034835        1.71157413893988     
   1.71317710057989        5.92756408994832        5.68001048614295     
   1.81175508401279        5.26252837672257        2.10557940670745     
   5.69742696177481        5.23254178190389        6.17633297155589     
   7.53036390411989        1.34048643148601        3.98023597394949     
   3.54343291781831        1.39181286957546        7.89341816945235     
   3.97014012843824        1.76223729889026        3.97974797513748     
   7.88760495342018        1.87529308895048       1.440264628732846E-002
   1.71797561726572        1.83599167020189        2.18622966632494     
   5.80871433835958        1.82314625253085        6.12573587141916     
   5.67899169734328        1.34054747667659        1.75853562869015     
   1.79429074011706        1.42513649979148        5.82892504177376     
  6.102892752889132E-002   7.59107891620438        1.77102610818709     
   3.95009952332634        7.58516540823207        5.64513400556904     
   7.43827842791126        3.47021597729830        2.26741571718713     
   3.50864373367073        3.62587891665821        6.12273932731731     
   4.14724727608546        3.52982870815891        1.63376413165427     
   7.84045088225914        3.48901890912220        5.66441695051108     
   7.31875351565862        7.40358219242908        6.23551240566993     
   3.63903288211832        7.36078325581988        2.12948740223195     
==================================================
     Total energy (eV)
--------------------------------------------------
  -278.731878289127     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.430509714785228      -0.472480757026213      -7.612079222760459E-002
  5.809896223341324E-002  0.366324674267292       0.559541091524387     
 -0.483463016333159      -0.134908372054142      -0.677993283032487     
  0.218289269780523      -7.656129023677181E-002 -2.757904582249123E-002
  0.517146635269226       0.306651940400013       0.634777859022941     
 -0.377501776623663       0.205092773197236      -0.484072363259055     
  1.329941240942694E-004  0.206587262714935      -0.587405388757969     
 -0.534129660399269      -8.497877091400373E-002  0.763051292572662     
  0.120612935932471        1.80376963568085       -1.18614299097614     
 -0.401641729953263        1.21964659824489       0.864753734035241     
 -0.363144415410050       0.764610703071909      -0.405874130918082     
 -0.179452964345084      -0.120110612457489       6.929333853044677E-002
  -1.31065618593033       -2.48791958083984      -0.557564092659246     
  -1.44072892300497      -0.846327060831997       0.995937891614373     
   1.74516590778625       -1.22508319422756      -0.490781370920412     
 -0.776064199057649        1.74301436795774       0.273906574855540     
  0.537862526593982      -0.571191984130204       0.553611573577891     
  0.269827656184647      -0.220119825655445       0.279758313049089     
  0.148683979557913      -0.375170501721145      -0.466755952298815     
 -0.175021842143034       0.105748969560749      -0.245070142590122     
   1.05205498897243      -0.193696548985063       0.405542591317242     
  0.516683534631380      -0.621882646842828       0.325168997159032     
 -0.559267564111808      -0.291636732183725       0.214596367241314     
 -4.370745551310202E-002  0.161418913631668      -0.218310452035498     
  3.909985030992058E-002 -5.672154193408340E-002 -0.188758453801550     
  0.109634652674369      -6.002478796533302E-002  0.331225465402478     
  3.949323966405639E-002  0.509488539654077      -0.548867094303096     
 -3.864838168043554E-002 -0.356173403962783       0.113316131232236     
  0.920137247776419       0.126009367795115      -0.122132268062759     
 -0.701511446168337      -7.618864478782986E-002  3.802040250134484E-002
  0.578733567418596      -0.139073823999070       2.914083840536776E-002
  0.558234096186876      -0.321035627727602      -0.469215071971190     
 -0.272041925780378      -0.691217520637209       8.463586687239301E-002
  0.250824060463423       -1.57480760186429       0.245239300185503     
 -0.167904978157439        1.26824799472493       0.208980073160413     
 -6.902688143814911E-002 -0.574812395180346      -0.367458438564463     
 -0.861719945455323       0.389513882558242       0.712510215652468     
  0.567138314335071       0.520678105073285      -7.790756629372753E-002
   1.28635860600183       0.583355881845720      -0.837531813916193     
 -0.349687625322452        1.28831458327369       0.329013068369941     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -30.9180097382536       -23.7970836581578       -32.5357941259141     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   7.29163335909110        1.18097933352825       -6.78090814594389     
**************************************************
     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
--------------------------------------------------
  1.002671907092496E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.89202560978180      -9.559365181104847E-002  1.859284274147511E-002
 -3.567510604650977E-012   7.87558289882148      -8.609176408596679E-003
  5.613242553144283E-012  5.929948970603164E-012   7.89704825274936     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.73023174372774        7.57237481148363        3.82811267784854     
   1.70373869333610        7.44365742483984        7.73937669537636     
   5.78174507990116        3.60112936669115        4.24773623424619     
   1.86931099228134        3.56614446741358       6.696472743400329E-002
   1.72320781766669        3.50059023853750        3.89078982397675     
   5.98879916411412        3.51510084383073       0.111051498468870     
   1.79694393322608        7.52705907396318        3.85582055547668     
   5.59668126068205        7.45769268266346        7.78233809372336     
   3.77120553885170        5.40933751059073        2.01305520363730     
   7.67234418240492        5.43161374432412        5.90697041192209     
   7.69871479742644        5.44736819791307        1.99097409896985     
   3.74041511691728        5.53931013442595        5.92969513330918     
   3.80155721822397        1.68252932787074        1.97904589642999     
   7.76812975845977        1.53052943958661        5.91867094381352     
   7.60160411960601        1.57023408580282        1.99067413003701     
   3.83047031001667        1.57084606425615        5.94606629447629     
   3.80053247741467        5.29729927523598        3.92119553555335     
  1.151749825878783E-002   5.31944347419465        7.85485158216490     
   7.46386101193873        5.77757710693300        3.96838837315965     
   3.53554237005972        5.73223026709033        7.86399008488296     
   5.68179768260905        5.72554303437780        1.73795870512178     
   1.70786244396743        5.91000460585925        5.69458031521567     
   1.75201932206433        5.25837582068629        2.09457345235563     
   5.68777993405853        5.20150756164591        6.17945405518242     
   7.52419528911237        1.31750398589991        3.94673450120473     
   3.53360314196251        1.36615312665997        7.87494565823279     
   3.99267391822740        1.74148170076559        3.95184240231651     
  1.415641254628105E-002   1.96389433981085        7.86908024303824     
   1.70141160870651        1.81287566174216        2.17891355758304     
   5.79925214984984        1.80339238445267        6.11074189786859     
   5.70606327311878        1.28831511070015        1.72720961430463     
   1.76468608405149        1.45194183107902        5.82070256614593     
  6.250332273040483E-002   7.54201530581291        1.73809270335706     
   3.95782303457623        7.57688705150066        5.64161253731103     
   7.43588517984850        3.49304861607053        2.26551240022000     
   3.48992117349629        3.60805428949030        6.12976492194481     
   4.15726523634004        3.48352254694627        1.64602738129277     
   7.81420301329406        3.47170461044785        5.67423824250407     
   7.34884786139046        7.36772076735599        6.24362274889750     
   3.65426984151852        7.31690264664941        2.12464221115483     
==================================================
     Total energy (eV)
--------------------------------------------------
  -278.674159692739     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.488978893969188      -0.501948695892885      -0.116355150378548     
 -2.060926179393497E-002  0.328612148592978       0.482761903379893     
 -0.447877725914936      -0.249955779731893      -0.692021713258461     
  0.175306128654374      -7.691624133069498E-002 -3.927532201165197E-002
  0.377927162531078       0.282663382593266       0.742784213066891     
 -0.308246537345479       0.112135384426016      -0.524274544958026     
 -4.145334450161056E-002  0.126569041597299      -0.451717661558582     
 -0.497469339032898      -0.186117671608780       0.712882771335953     
 -3.931940332199735E-002   1.27319166972575       -1.49870459109786     
  3.189640324846719E-002   1.16871506955952       0.662925212194589     
 -0.741697253028519       0.965230080158569      -0.369708429867837     
 -0.498851426953475      -2.735601221078517E-002 -0.236066537785532     
 -0.909640369606729       -2.98059309744197      -0.557247420553329     
  -1.60422307285805      -0.674278371052995       0.745759357988215     
   1.93745950172290       -1.07086289807191      -0.643571181719783     
  -1.01775585783447        1.70047319885081      -5.984968668716607E-002
  0.447268838655461      -0.514317831323045       0.767671226429770     
  0.104795127945127      -0.251709168895050       0.358912627316077     
  4.006775460460536E-002 -0.409278091746012      -0.252196273231539     
 -7.994501636124657E-002 -3.104575611015723E-002  0.196572914724813     
   1.03149930551423      -0.343561646707650       0.255178219738325     
  0.567648665600183      -0.554749297030033       0.156156468330975     
  0.457149746323125      -0.307153688832233       0.249724463252223     
  5.504265027150594E-002  0.239111539564312      -0.250191133049857     
  6.792709043525837E-002  1.155813297328059E-002  0.175624661317727     
  0.159387322332378      -3.498918701777550E-003  0.555598967673478     
 -4.929160397534790E-002  0.466614105052696      -0.270799661803117     
 -0.210416312125471      -0.415477066387876       0.425006818940767     
   1.08332872048080       0.168499853310005      -9.880121704870976E-002
 -0.623349378789211      -7.835687335668695E-002  0.113627551748366     
 -9.097701618668719E-002  0.118621939502586       0.137840497505530     
   1.12644209778510      -0.468565745551202      -0.583069575446931     
 -0.265305532980634      -0.139978554573323       0.135188985609596     
  0.176048280153143       -1.60236487063120       0.172138729499351     
 -0.210353543930573       0.406950955819922       0.159183109621066     
  8.960288521543050E-002 -0.561360000347962      -0.442104659053411     
 -0.866527883210188        1.22429006193577       0.566929678191214     
  0.616270218747818       0.437073832367679      -0.265737864813188     
   1.02056917813403       0.811573824001013      -0.802446301978203     
 -0.534881110173665        1.60407670761646       0.373972904763711     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -26.3011044914185       -20.6254234724540       -31.0673035453517     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   9.23372409439733       0.925259516270617       -6.55412097252302     
**************************************************
     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
--------------------------------------------------
  1.002671907092496E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.89046456968258      -0.106421963650380       2.272704981769402E-002
 -3.575123101550773E-012   7.87424984006812      -1.471442258686157E-002
  5.606743324523399E-012  5.924083689511940E-012   7.89170452474685     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.73353168527767        7.56029328292689        3.82319052320632     
   1.71478011776511        7.44476952064683        7.72653224781393     
   5.77584527814415        3.60542736157931        4.23092750434376     
   1.87417056825271        3.56304903733217       5.958565397039619E-002
   1.74095137561698        3.49169046922411        3.88284127843102     
   5.98518299573441        3.50564098292354       0.111341462453251     
   1.79959872201236        7.51861749091906        3.84187118352842     
   5.59245453881778        7.45273468116582        7.76972041801759     
   3.76490322643208        5.40189442770041        2.01342193422120     
   7.65672030605606        5.41500257987848        5.90986755416506     
   7.69838334463366        5.43281487333794        1.97875577730718     
   3.74590117693053        5.52227421603126        5.92998943715800     
   3.79262146196361        1.66360809434611        1.96554168200523     
   7.75462205845769        1.50568437110385        5.91340458315265     
   7.59978401792373        1.55174206386882        1.97849536939352     
   3.83494333339813        1.56879385976806        5.94332944878809     
   3.80059908657915        5.23746192823935        3.91998692238079     
  2.463071994506933E-002   5.30220989605336        7.84401857264844     
   7.48602359107249        5.77423297919855        3.94843092322718     
   3.53189394175425        5.74087040537716        7.83938527624446     
   5.68941507409201        5.72199137834517        1.76913919426978     
   1.71191469293028        5.88752312826444        5.70687872171134     
   1.69891587302772        5.25076690662034        2.08428882950733     
   5.67548652964168        5.17324424707207        6.17785654792107     
   7.51828602143773        1.29196900944331        3.91635290072171     
   3.52635950038293        1.33906492644161        7.86580181911457     
   4.01481817259706        1.72668346673085        3.91835676229150     
  3.029429663181781E-002   1.95911316394578        7.83940706573434     
   1.69958944172410        1.79303550793089        2.16962443830874     
   5.78011979743295        1.78191157594446        6.09558937659044     
   5.73153656433531        1.23995619413296        1.69559087192370     
   1.75077354627593        1.47169321320770        5.80503106394126     
  6.125828977788007E-002   7.49264082643850        1.70873612289811     
   3.96872521737711        7.54531630229972        5.63744985626820     
   7.42877243676581        3.52140346616788        2.26707699500948     
   3.47163267331623        3.58477395935940        6.12919956075667     
   4.15244010621370        3.45291420659007        1.66567284232156     
   7.79861933209877        3.45970524045315        5.67811919822815     
   7.39542854001039        7.34423471654671        6.23696568404293     
   3.66092810498358        7.29455504623068        2.12325075255588     
==================================================
     Total energy (eV)
--------------------------------------------------
  -278.667527076468     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.528751700789212      -0.523162227006096      -0.164080725675069     
 -0.106279325093416       0.295922908077439       0.386602494010189     
 -0.371108116001409      -0.375455580978487      -0.719138628169800     
  0.104100668563104      -9.414139717718921E-002 -4.744976596529946E-002
  0.247917926916444       0.256208647802917       0.826644011146239     
 -0.288619706858589       6.269987298215436E-003 -0.467889619121730     
 -0.104753866628159       6.623134894821099E-002 -0.275966821394835     
 -0.384363620623636      -0.317531915148716       0.572900949768481     
 -2.243030197789810E-002  0.947232392327106       -1.52973685407386     
  0.515782761661012        1.02812949625441       0.371697017907077     
  -1.14382595814552        1.12042895890334      -0.265122067462978     
 -0.792691451140083      -5.035167319835085E-002 -0.484166236046113     
 -0.631075008504898       -3.21049908704044      -0.557894017641068     
  -1.43587639212958      -0.414734750336034       0.486590851215260     
   2.07357289544348      -0.817588790259179      -0.720882115974000     
  -1.30393083433965        1.23720330692044      -0.396397703023280     
  0.338735186346994      -0.365982919836706       0.672257211566452     
 -5.804112508596197E-002 -0.249661789239530       0.393026115034756     
 -4.653818271875412E-002 -0.394023155348780      -4.564382043918285E-003
  1.752580557032894E-002 -0.158223086915869       0.616509073225497     
  0.729125722102168      -0.368529403395353       6.313342738519860E-002
  0.475992156332779      -0.492262685577248      -9.484839389254018E-004
   1.46376458530751      -0.320504439378779       0.297109142353895     
  0.230616083890549       0.326537292307989      -0.241452555634682     
  0.104726673706351       7.573553388789588E-002  0.540501757886636     
  0.227757386329685       7.362510944968037E-002  0.558112995271231     
 -0.107778163048563       0.383043892952515       0.162110508650696     
 -0.336950945426343      -0.426008932287015       0.601540010195908     
   1.07165726860771       0.184751617977074      -9.676537091051550E-002
 -0.315330638745835      -5.377606456086337E-002  0.184913382725447     
 -0.606926897524564       0.372008905554633       0.247627106166575     
   1.26557741570863      -0.549451850182542      -0.653244625101569     
 -0.192883025231548       0.431376965508270       0.126038751770942     
  0.112632489285083       -1.16986187816455       0.128846526830263     
 -0.248164374170072      -0.552865832821575       0.107424380949893     
  0.259123415971755      -0.460066855887624      -0.454298253293237     
 -0.757118428435925        1.65955717857624       0.329973827656863     
  0.573691799552813       0.290708229926607      -0.358104443877157     
  0.605719117152381       0.920886923889137      -0.628020164836735     
 -0.625485012714472        1.68698465321931       0.389461937694471     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -21.5815139492443       -17.6719576739271       -28.7325310660225     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   10.7832992872493        1.31450213062468       -5.86260628596141     
**************************************************
     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
--------------------------------------------------
  1.022563615202578E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.84915227602051      -0.119809051574441       2.356091582893356E-002
 -3.444949664582551E-012   7.84376214995850       1.536499771038846E-002
  5.783071733139190E-012  5.944941545301298E-012   7.91412618609584     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.56144258353686        7.06954582328566        3.57829499256062     
   1.76797590781142        7.16035236358993        7.47848323095490     
   5.68433495059053        3.25427217176012        3.79829170721759     
   1.84800784358626        3.21002842082120        7.65558122786073     
   1.78639536501910        3.20633498310361        3.66984238419582     
   5.73016582013756        3.11219602202253        7.68324860787197     
   1.77517418995472        7.04591762556708        3.55860875938708     
   5.59531940801007        7.06895821152528        7.59780964766986     
   3.72286260992571        5.18455559260646        1.64004086478914     
   7.60292443477966        5.13837881964071        5.66685997470866     
   7.66767461070519        5.11119518223073        1.67087491210817     
   3.67672638823352        5.21915196196444        5.58650671603091     
   3.76181452983020        1.28499716843850        1.73763783180615     
   7.68541819563740        1.09107166505227        5.65304188824610     
   7.65283176123613        1.16376316094060        1.74896498018158     
   3.74787475611083        1.28007566967677        5.59126173369105     
   3.98127087475991        5.15986584428011        3.65523671166262     
  2.045846243937994E-002   4.85052654733106        7.60269330149411     
   7.51642779326116        5.50522417457030        3.64472704000118     
   3.52060332316993        5.25017840029741        7.63859562872655     
   5.70951838897569        5.36655748375945        1.33505222829367     
   1.78307344775891        5.45324902282437        5.48691855941677     
   1.80811129873631        4.94528795260914        1.84992859496098     
   5.61172137596034        4.92258258852376        5.91743536080679     
   7.39236906426536       0.842386943336263        3.73386958938100     
   3.60134847509556        1.24829070517289        7.61307758378087     
   3.96819636448502        1.39806274434507        3.69243602597816     
  9.174027810966991E-002   1.54352751108233        7.63019540448408     
   1.88206902878925        1.38001928599267        1.94881121823912     
   5.72751917555644        1.53990326448051        5.90269020207384     
   5.73440847318472        1.02074607289576        1.33183293815298     
   1.80611726393458       0.852149982538018        5.50767791930176     
  0.108942816198597        7.24047805805455        1.59188137739211     
   3.96545727926490        7.11337607540959        5.46221988310941     
   7.41570376131026        3.14290839873637        1.97398788765197     
   3.44731905271154        3.22246078097177        5.59478253311405     
   3.79293276343797        3.24289142486476        1.78734705400451     
  5.937894797580476E-003   3.29042665973172        5.37855575968135     
   7.35955863659169        7.07948819655328        6.13541076335014     
   3.49872342682663        7.17482557924656        1.69310669693460     
==================================================
     Total energy (eV)
--------------------------------------------------
  -278.970844584139     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.356679396756620       0.200629855848882      -0.296599198262563     
 -5.825156862136853E-002  7.828027573288683E-002  0.643351275063475     
  0.232996572746965      -0.108473727418189       0.171783387466288     
  0.143443535975599       4.752758430963314E-002 -1.317506811082303E-002
  5.636560171622389E-002  8.916555448080386E-002 -8.415834502562150E-002
  0.224711295066802       0.345363639245133       0.435101799597689     
 -0.154633353724325       0.449448515440889      -0.168413094542993     
 -0.891484658150109       0.408285175057818       2.464281002235654E-003
  0.491923419026696       0.309734321104482       0.495773347653642     
  0.386244237585657      -0.583682749075560       0.170001049256046     
 -4.785769361248702E-002  0.188715593369830      -6.257693657695172E-002
   1.00067619269850       -1.23669872499290        1.17775362488977     
  0.375343081869768      -0.454900969065983       -1.33221500952372     
 -0.607062006795932        1.83578113172169       0.806556161242745     
  0.697466201567218       0.395750800330420      -0.757344780372662     
  0.175662628408356      -0.606450416310889        1.38372771570873     
 -0.182335411636844      -0.103210298296598      -0.426617163082204     
 -0.195700047953990       0.653270668135546       0.135900467085479     
 -0.348109547955931      -0.609842697668637       0.612345815138525     
 -0.253104041048168       2.692764130515838E-002 -0.984788719659021     
  6.167296741182032E-002 -0.392309905639997       0.908971339290306     
  -1.21821507410563       0.164182789879011      -0.248837706238690     
 -0.939741082163621       0.158965328459240       0.275334139204488     
  0.693003509531261      -3.260326506990273E-002 -0.438541198625356     
  0.344267076732755       0.411537793741310      -0.188347792870272     
 -0.255367243761364      -2.802502358114890E-002  4.740380703845556E-002
  0.409450436015341      -0.326806468634751      -0.649350488938982     
 -0.194832800503841      -0.206517947670369       6.495881372865067E-002
  -1.80811528443545       0.455783294992148       0.296984893011683     
 -7.347975304062616E-002 -0.574464095344515      -0.710593702347776     
 -0.187225383338762       0.163356604401843       0.907805695509328     
 -0.508269132194003       0.500814268954094      -0.555688878366397     
 -6.503876885684848E-002  -1.00401143919535      -0.817619817751953     
  0.294112553954164        1.08402255763848       0.445151235129689     
  6.142414215346488E-002 -0.101609371745455       0.139741750072779     
 -0.212540558437444       0.148024580025967       0.232219667404453     
  0.867414488869620      -0.150772138581145      -0.469032514634382     
  3.281090810025218E-002 -0.454694301644388      -0.290482737069894     
  0.966397383750036      -0.657551420363873       -1.08154190490905     
  0.333275574119072      -0.504431696398769       0.202983241084739     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -17.4753635467532       -8.72725380568033       -33.2902018353065     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   12.8751780347711       -1.20752522748607       -8.78587355318763     
**************************************************
     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
--------------------------------------------------
  1.022563615202578E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.84706099566753      -0.129726504052153       2.194174401148544E-002
 -3.474663248387816E-012   7.84160787719134       2.714437512300967E-002
  5.792221162030703E-012  5.952922594402935E-012   7.91926967629087     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.56738925878482        7.06733373020990        3.58086722175879     
   1.76972411237669        7.16091839547864        7.49803583542581     
   5.69231486995120        3.24053350840676        3.79486701106520     
   1.84943113420828        3.20062840518945        7.66538855427426     
   1.78913122885550        3.20572874212193        3.67042071118659     
   5.72587727013827        3.08176330067041        7.68006624834240     
   1.76123720847789        7.03969827307756        3.55995114531216     
   5.58775387977581        7.06363175465126        7.60348644104893     
   3.71922411893712        5.17578789829992        1.66002010567775     
   7.60750112824121        5.12877381369857        5.66586082040497     
   7.65735390617069        5.08374917022117        1.67670775512837     
   3.67558767914521        5.21036392104120        5.59341034677074     
   3.76601097474416        1.28419053118635        1.74357429940534     
   7.66496268632613        1.07223626444513        5.65450176402799     
   7.64919734095256        1.15882410289240        1.73898870441926     
   3.76190484129642        1.27398069899228        5.59782045245196     
   3.97422546619992        5.13445602952716        3.66667096392494     
  4.174723732170734E-002   4.84431504459009        7.65610410096787     
   7.51474959800233        5.49560763710847        3.64617642317546     
   3.49321329236220        5.22652708793639        7.62703492533000     
   5.76265263437090        5.36640566019388        1.34525737735882     
   1.77887361606688        5.42549768823820        5.45979066726026     
   1.80912214107680        4.96671185693314        1.84862646514845     
   5.64529200464534        4.91470882347595        5.92482140714157     
   7.37449454333734       0.815551454198282        3.74001691972314     
   3.60861176514009        1.26907188757883        7.62701042902361     
   3.96625068372682        1.38838997591842        3.70912129243055     
  9.761451288870437E-002   1.52386678129281        7.63155137204644     
   1.89737760247616        1.37819062040944        1.94476388894004     
   5.71004410574970        1.55774014233098        5.92282823703765     
   5.72583086903673       0.971545458923209        1.33467899259405     
   1.79534569743322       0.843475913680647        5.49135069745920     
  0.100412763737674        7.21932580776094        1.57827878263138     
   3.97860725886657        7.06141563884910        5.45159623200886     
   7.42988033471580        3.12560054170319        1.95730685730485     
   3.44868511133526        3.23986220568238        5.61472791013395     
   3.78614793884969        3.27628366889064        1.77466365286171     
  3.742012390509356E-002   3.29013061806027        5.42153759308111     
   7.35189154747813        7.06324501550700        6.14875146927245     
   3.48766304451784        7.20434837695682        1.69101143088296     
==================================================
     Total energy (eV)
--------------------------------------------------
  -278.731041228639     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.241486026390400       3.794610862230568E-002 -0.399336236966831     
 -9.657239153123923E-002  4.036609649116536E-002  0.597043853201207     
  0.196919086718242      -6.234761751673206E-002  0.240256644604878     
  0.159919889892414       5.396724436546871E-002 -6.979994134512772E-002
  9.407390459799155E-002  6.558282843735462E-002  2.311508341672897E-002
  0.209492171424105       0.612734470610146       0.595987665720886     
 -9.802589575920757E-002  0.518935415928123      -0.202569801344684     
 -0.904205127391225       0.261486566828899       7.238668983562571E-002
  0.735011383173140       0.979722578568235      -4.211816481332405E-002
  0.441254294505727      -0.676446435066510       0.519819833775870     
  0.509583566164066       0.564737306316336      -4.436818284129889E-002
   1.01935413248610       -1.65021306789940        1.23494291221857     
  0.442115848912481      -0.138102564546561       -1.32382064368429     
 -0.201750951691387        1.94739524340980       0.839200251258827     
  0.758896111601457      -0.220152608565229      -0.711926674680640     
 -0.451393312304122      -0.559235815369114        1.44638093672586     
 -6.031522393631465E-002 -6.097810732681175E-002 -0.572125645112080     
 -0.255944468440470       0.675555176104530      -0.534448469382534     
 -0.397740808617020      -0.699612689727966       0.723956866887246     
 -1.733832499567781E-002  0.181079612786655      -0.511044174851898     
 -0.945737556173380      -0.420770560348173       0.845227985151988     
  -1.05288929660176       0.288914688206841      -0.171280595565271     
 -0.935251821280961       5.568264957641940E-002  0.431419052211674     
  0.236477501590936      -9.021782239911626E-002 -0.417864622412447     
  0.415102156974802       0.586342146378631      -0.271225616386818     
 -0.262525579291503      -0.112290883099720      -5.670899292884091E-002
  0.473345551542943      -0.217163585438385      -0.890872689228891     
 -0.262676027057683      -0.169314641134124       6.947766343310503E-002
  -2.13489701916027       0.547723786451896       0.334021553746642     
  0.258910057062046      -0.811149362653732      -0.952732384521245     
 -1.689059509780739E-002  0.449676224185975       0.974109404568787     
 -0.365881786664293       0.481255195180549      -0.439862376529189     
 -1.699018896024513E-002 -0.686524212778320      -0.678477641647884     
  0.281060434898425        2.02272930485387       0.560710455340523     
 -7.264855283200952E-002 -0.134356347146032       0.334637495489808     
 -0.159689235617625      -0.383749347863763       0.147719754604438     
  0.954316202766585      -0.969861582449631      -0.362939185724135     
 -9.020571635980507E-002 -0.527862489763462      -0.432937311287147     
  0.973426859471805      -0.679548972325910       -1.12215076110055     
  0.399389295778277       -1.11256986337202       0.211871566661577     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -14.4491854409245       -3.43270053327286       -35.0834093912394     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   14.4593419675182      -0.727328363934541       -9.28523411595353     
**************************************************
     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
--------------------------------------------------
  1.022563615202578E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.84529392340245      -0.139408691819917       1.987807891426079E-002
 -3.487846844107968E-012   7.83992128627179       3.840265470234071E-002
  5.799919559649479E-012  5.959196573950064E-012   7.92271838110522     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.57384839517145        7.06634933311985        3.58134274552919     
   1.77126269910135        7.16219356982361        7.51779152934577     
   5.70085593008273        3.22756412478100        3.79072265876534     
   1.85029212730577        3.19192583995896        7.67381506200501     
   1.79287004768463        3.20494031731565        3.66895821172322     
   5.72256596052791        3.05270452530292        7.67630558800441     
   1.74706292910457        7.03535113361566        3.56015521121340     
   5.57701667626603        7.05950791589246        7.60715907465659     
   3.71611042326705        5.16898781141858        1.67924404236555     
   7.61404649660318        5.11770378776881        5.66452479388680     
   7.64873596303078        5.05919218785035        1.68041489088415     
   3.67674346626112        5.19860306904379        5.60128088325222     
   3.77115199145632        1.28222897707611        1.74507602564160     
   7.64506149219707        1.05917589356028        5.65625637675078     
   7.64812516980108        1.15303581668730        1.72662236376248     
   3.77557605721022        1.26572204746603        5.60685727536089     
   3.96593592035293        5.10885979884426        3.66675757046972     
  5.940510205182249E-002   4.84923052591705        7.70046957628095     
   7.50758975869419        5.47545233604323        3.65632132382845     
   3.46539897628689        5.20605063057718        7.60533627592806     
   5.80322078774746        5.35912434585859        1.36683853974122     
   1.75989542622122        5.40231971336471        5.42940631787798     
   1.79553124337502        4.99069964400997        1.85130901718131     
   5.68398094427684        4.90539072715170        5.92398259960271     
   7.36083017323354       0.800027450824225        3.73974211454262     
   3.61268480708522        1.29018832612037        7.63834319054475     
   3.97307827728347        1.37711109774598        3.71446000070959     
  9.952570203129070E-002   1.50137064993044        7.63315788977402     
   1.88097043994340        1.38874947805586        1.94652778013128     
   5.69530005395451        1.56181907366130        5.92827013022285     
   5.71815855590765       0.930321702540004        1.35175552221566     
   1.77802798691937       0.843434617034261        5.46647981945097     
  9.121543716251318E-002   7.18862801432786        1.55372761675315     
   3.99694629574277        7.03878217269896        5.44905510872450     
   7.44225866874253        3.10876992722949        1.94456234523697     
   3.44727292204151        3.25155526886558        5.63542541030140     
   3.79382164361780        3.29732123134794        1.75429704827957     
  6.964050239480844E-002   3.28067535439595        5.45657755604915     
   7.35745993236885        7.04056684720839        6.14159004887151     
   3.48250030445214        7.21656522902318        1.69382200344980     
==================================================
     Total energy (eV)
--------------------------------------------------
  -278.654478058688     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.141612295170896      -0.100489892790859      -0.456513753019255     
 -0.132170002756856       1.697342973980437E-002  0.507462927231938     
  0.166162751599703      -4.202441315011416E-002  0.252731309550895     
  0.141813913371575       6.091285891152814E-002 -0.101062632999607     
  0.109057745466755       3.941938949419368E-002  0.122992168371169     
  0.198343526623524       0.820941083087681       0.740688329590634     
 -7.031815270226197E-002  0.592877960848672      -0.232339646871758     
 -0.740142805211927       0.110293982959661       0.111540995878201     
  0.696494988739025        1.39886824672260      -0.500446799600638     
  0.520433799228060      -0.803361842630431       0.688747726007166     
   1.06758774510997       0.806729332302763       0.146242089957980     
  0.796146611240275       -1.59372891533985        1.07237235311375     
  9.360654460276989E-002  4.829084683438080E-002  -1.17662029357295     
  0.224627986796664        1.90989551068515       0.690799562615233     
  0.776967948533743      -0.764336562014676      -0.551579891824094     
  -1.07084252692080      -0.470770680745257        1.21047554481909     
  4.707475858003944E-002 -3.760804282949803E-003 -0.525809656787997     
 -0.288096065969914       0.578980427943535       -1.11279928211971     
 -0.433634995635372      -0.706576489921918       0.679527181409933     
  0.179394801225674       0.330412706442967       1.032921604924892E-002
  -1.85630900455671      -0.340242228504789       0.633693069683483     
 -0.556937999895662       0.376857593441628      -6.641041612812036E-002
 -0.608244310364862      -7.729658482829103E-002  0.526935656674834     
 -0.256869192840022      -0.163528565926353      -0.342372392365377     
  0.462106090426359       0.700190249620271      -0.343205396778575     
 -0.252988714353973      -0.207178206997251      -0.103424599924282     
  0.456976778629360      -0.124323481079563      -0.923715056075046     
 -0.329576165272233      -0.104556112490082       6.944802828262521E-002
  -1.78401556034315       0.522190024461673       0.259135348652035     
  0.541973395218576      -0.931800039847352       -1.02720609663491     
  7.719761970481710E-002  0.623786122441925       0.884497365847864     
 -0.128804319494176       0.444279098035471      -0.268472926901635     
  1.709070103959505E-002 -0.284783558683418      -0.483935906009469     
  0.198135005435202        2.17755345927414       0.646099982666522     
 -0.199492488823709      -0.134069456044158       0.451413829550795     
 -6.947834004101293E-002 -0.709492997063750       5.695592831917848E-002
  0.943581612042094       -1.53678067710327      -0.312310195728523     
 -0.245126131236395      -0.537795079199820      -0.474050413621395     
  0.777606136600641      -0.542835082451145      -0.960463438359985     
  0.391495109979553       -1.37619881502436       0.193944921204575     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -12.9686993776650      -0.577516156911649       -34.0145192861839     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   15.2524223463035       0.159506630722590       -8.54988530133781     
**************************************************
     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
--------------------------------------------------
  1.022563615202578E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93639040481185      -8.778865066023155E-002 -9.982567986178810E-002
 -4.447693137024659E-012   7.81003375054928      -4.590876189742901E-002
  5.759076010879678E-012  4.808758185934200E-012   7.84080163811007     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.91711640690457        6.36563302060746        2.55074718048697     
   1.89804260990981        6.45304569072359        6.28815602462023     
   5.78663070247319        2.37259228422022        2.64726124205950     
   2.00965898705809        2.51291565368850        6.48537717277931     
   1.95322354609311        2.51491077726951        2.60843505894016     
   5.92052123062208        2.30987262032798        6.52336794080076     
   1.81616549590488        6.46210056134362        2.44207663612844     
   5.95126944230007        6.38528632224220        6.40051233579981     
   3.87774274891598        4.41925539210969       0.601160702726125     
   7.80619761338815        4.32997562031557        4.44840913133964     
   7.82714899557234        4.36881240537112       0.592696148850823     
   3.83964092600660        4.38718777967757        4.48513267340155     
   3.91015399409517       0.468843352103877       0.590062867771810     
   7.90221497372445       0.450944491417296        4.45488087758198     
   7.88179102704730       0.523212143320889       0.560665243868148     
   3.91645634972104       0.488036459816380        4.54328579873542     
   3.89048614442933        4.80102183468547        2.48728740140261     
   7.75994782315688        3.99231235385467        6.48621198235663     
  4.361340179524607E-002   4.64236916447061        2.62332557028673     
   3.85970114772572        4.16530130882716        6.48053403196838     
   5.88305843303392        4.42702295902982       0.597469388320306     
   1.85020396335015        4.62143257543679        4.64020467546355     
   1.74883768221663        4.11800408601720       0.786851780917284     
   5.76895525459885        4.19306107858244        4.46638339733394     
   7.73260052880119       0.139227445088938        2.53869377698669     
   3.71643558589211       0.659287801452646        6.51996926215980     
   4.05096873808790       0.305733714974198        2.60231833190041     
   7.82753223320484       0.760162501457952        6.40179378039986     
   1.89751229382572       0.787000313634211       0.726867571494018     
   5.86533111824265       0.562786707380043        4.57522784351304     
   5.85596790942789       0.182307554072669       0.555989116917179     
   1.94192479873796       0.349954156665200        4.30477380613545     
  0.150410257352844        6.42164291630589       0.398358578810827     
   4.06875851346530        6.32792908992865        4.70535590525210     
   7.67390551636574        2.39997889202446       0.786697835757705     
   3.66539268085486        2.46111662067462        4.21975480727375     
   3.96475684752185        2.41734899379673       0.929507180201038     
   7.91375350429833        2.39941052965871        4.15238241174189     
   7.64814515229379        6.33163729388361        4.74947332183658     
   3.82337416395756        6.35349089901563       0.291973912253159     
==================================================
     Total energy (eV)
--------------------------------------------------
  -278.864310370172     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.529063237388578      -0.424123623456441       6.733706856557689E-002
  0.168123291874549      -6.956138860924840E-002  0.549379535803863     
  0.266622860125625      -1.339118749073002E-002 -0.285248883903114     
 -0.710673261881686       0.134801820490961       0.225130504551711     
 -0.692249667519270      -0.185302142780912      -0.516585638806643     
 -0.301594312868896       0.714758270402144       9.164914683557038E-002
  0.594506469271280      -0.332508421125667      -0.134410476796607     
 -0.500702956750926      -0.539114169688165       0.593138502428046     
 -0.157807590039417      -0.509866449281878      -0.160143539915416     
 -7.680177407503841E-002  0.227774177279775        1.03659902278088     
 -0.209617344775522      -0.472224590917898      -0.930939647924308     
  0.175750388047934       0.988204586597400       7.512205705943002E-002
 -0.529336694174210       0.242034633976644        1.35023710588799     
 -0.733659287583547       0.419003037893426       0.124372450064307     
 -0.412242745541211       -1.23819190624750      -1.367715647164387E-002
 -0.575344277021763      -0.383994567711997      -0.610265242965546     
 -0.355504295417494      -0.498426260377059       0.903883669561221     
  0.239701416909008       0.458854803506975      -0.744314651945761     
 -0.568866913229537       0.617299731645120       0.249573036847814     
  2.046644921001642E-002 -0.338847490259504      -0.133994896897422     
 -0.874084384451843       0.476933635381923       9.378492584531979E-002
  5.771156552413906E-004 -0.204908596309872      -0.184489355421378     
   2.48701656719031       0.586646727021726      -0.902899748131901     
   1.10420568056207      -0.193074808781157      -0.134166080773855     
  0.371874912586396       0.373768328159811      -0.627021300778840     
  0.141458369717572       0.432568625659189      -0.696290233082044     
 -3.795401741235181E-002 -0.325240812039299      -0.675855277210508     
  0.705051826325735      -0.221492229271648       0.581746284778724     
  0.201094060946250      -0.394704202593141       7.226197975590705E-003
  0.469151757178641       0.392399112512766       0.296409905135128     
  0.590257947509678       0.584526621613600      -0.373570595509670     
 -0.439581450010627       6.215902786358544E-003  0.654118273779849     
  8.454327097575956E-002 -0.177964084774960      -0.264592894820147     
 -9.247376398493747E-002  0.390189825080630       0.307844270140765     
 -0.722651778321159       0.240726977488807       0.567506018734133     
  0.438705246894079      -0.356066395459881       0.676310596115349     
  0.364459082233241       0.570513582174517      -0.409090134780306     
  0.331367929579490      -0.134915219653638       8.210059758677293E-003
  0.535814152719613      -0.671403170049238      -0.423420382593404     
 -0.772443722238564      -0.175353655227964      -0.240678038893872     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -17.2910024607575       -5.18066000265453       -10.0846790870195     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   8.85856282750793        9.14370135573197        10.4875364238649     
**************************************************
     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
--------------------------------------------------
  1.022563615202578E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95326434194808      -3.221203955303135E-002 -4.790619816720766E-002
 -4.402247912118696E-012   7.75089663222943      -6.838793308227448E-002
  5.737402585114745E-012  4.668227232494273E-012   7.80121014205113     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.91054656455549        6.29142482196691        2.62408416300152     
   1.90334622739428        6.46040013313129        6.34628518435360     
   5.89841976232775        2.23704576383705        2.64576350236754     
   1.84117760248662        2.57050043154037        6.39267138780891     
   1.85163140932076        2.57837836923408        2.51050314650605     
   5.88538351683740        2.38296147407644        6.57795457619663     
   1.90561970911507        6.24196598697932        2.52034242484041     
   6.00989576323344        6.38519268844090        6.43587068810986     
   3.94057280229375        4.37587847540974       0.536374051005342     
   7.89157232724999        4.27919084414406        4.50956229470365     
   7.86698781428065        4.44693331408542       0.562077658884043     
   3.94435173479459        4.35512138188765        4.46408551170613     
   3.88470975798636       0.490149223076922       0.598129351682607     
   7.89793538257130       0.441129463519662        4.56310037901590     
   7.91052685280430       0.552945801531759       0.646259352140721     
   3.88332053035366       0.464200682166755        4.50266180324616     
   3.79628078952557        4.64100703986025        2.46703157907637     
   7.92768117439594        4.11025342625667        6.47110675318010     
   7.85214435564468        4.77713591583677        2.50054166567387     
   3.95467657616544        3.97025584553292        6.40198184621957     
   5.91582835722173        4.74959857246386       0.538313595976405     
   1.95048367504501        4.34261088306538        4.37629909701643     
   1.78328170035879        4.40303735992684       0.500267349403514     
   5.88642583404600        4.16304070046822        4.40493768498019     
   7.70379682611757       0.235916710375516        2.62727442227943     
   3.67186799948141       0.826823810182316        6.49297496489799     
   4.18555336270375       0.140926899473674        2.59142578001940     
  0.239654260113251       0.834498627983336        6.52750334541574     
   1.91414102030519       0.616955536716408       0.871194143447767     
   5.89643826025022       0.546614808609619        4.84476284316223     
   5.84353064052364       0.543627418794622       0.321580253130014     
   1.95242863017079       0.412977617021681        4.43845444062654     
  0.109578097914170        6.44775057534199       0.285518104778362     
   3.95684199817866        6.25569861354258        4.79765915827416     
   7.71626139682225        2.50410689552987        1.04337558815380     
   3.87183714558378        2.43461852519857        4.20043771590665     
   4.22082893229778        2.41645340299746       0.767943029817273     
  0.122768050745632        2.39677005749521        4.27363298312404     
   7.91411653880479        6.28758388912127        4.68821732445361     
   3.67917063493412        6.35402807171446       0.176739743606551     
==================================================
     Total energy (eV)
--------------------------------------------------
  -278.806466915954     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.190587214844976      -0.831932309695610      -3.737547071214436E-002
  9.264741200407675E-002 -0.266335163300761       0.110282368034306     
 -0.120918266995434       0.241725910687753       0.185526947259963     
  0.955236770600617      -4.751334443297307E-002 -0.143128225767576     
  0.515701119977446      -0.124076013062191       0.146598019013969     
 -5.122335425031600E-002  0.430518559555857      -0.400584889083891     
 -3.911173745790570E-002  0.645040529851708      -0.150659411328969     
 -0.473448104432916      -0.341610805028986       2.460352646934649E-002
 -0.415941046292796       0.745912252624751      -0.279154207755581     
 -0.235872683876387        1.31876263720212       -1.04214669081374     
  -1.05371800761788      -3.398096465770839E-003  0.959060077734199     
 -0.467197776267847      -0.691580043367096       0.193588460807832     
  1.302571489106664E-002  0.255732382622420       0.112799593681722     
  0.266191524155284        1.05922278975166      -0.493126710944942     
 -0.467091213030708      -6.153468446157678E-002  4.497098033155483E-002
  0.558703628402798       0.623431636512224        1.20301653304814     
  0.331733872923617       7.686069879400274E-002  0.282797760854795     
 -0.712137878799192      -0.234792792154935       -1.05264861307455     
  0.287699044807020      -0.608652259376310       0.481591725311657     
 -3.074505317335315E-002  0.526521107454743       9.476664261173225E-002
 -0.771232691012721      -0.409947588280391       5.678124176187353E-002
 -0.333713222738675       0.427022517814648       0.456684130242865     
   2.59896064424765      -0.760073174871662       0.353240612996832     
  0.750787161122632       0.316406461310864       9.466449158430154E-002
 -0.240788799269316      -2.135349896045780E-002 -0.734381123657647     
 -5.317626978409639E-002 -0.168944085451266      -0.492858103856173     
 -0.562624579667386       0.565078266940101      -0.626645138397157     
 -0.739207192491145      -0.284114727043070       0.465884594655529     
  0.324979713255515       0.410882344578381       0.409760609390090     
  0.175496652049348      -1.470951141646877E-002 -0.490151767070996     
   1.06276978625646       -1.02930327720470       0.533294836290238     
 -0.379241632519695      -0.221937843115815      -0.620566774598343     
 -0.290187979793894      -0.706667925270465      -2.075653167320672E-002
  0.303346517399653       0.555060019569046      -5.150687806247174E-002
  0.155826992197101       0.186288434397500      -0.801397885953387     
 -0.212392054493405      -0.814251052886384      -0.468242299036359     
 -0.542068999151135       0.815104458438108       0.744249204769349     
 -0.431040078531036       0.170943557385608       3.645959373793037E-002
 -0.511950852460470      -0.919437775397005       0.501125334015746     
  0.546428728368531      -0.810929910166290       0.418485572365735     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -3.38264486857421        30.2797642159746      -7.410122680537613E-002
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.46731401273936        7.69467108421695        5.13471931730318     
**************************************************
     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
--------------------------------------------------
  1.022988543043652E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.97150164352534       2.606265605571609E-002  7.683129780288990E-003
 -4.394479764356641E-012   7.76974874569485      -4.336047437871817E-002
  5.734698414459971E-012  4.683493935898868E-012   7.79726183206377     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.92982240155363        6.20787862493603        2.73022781986856     
   1.92893526206375        6.45443543068765        6.44036135813980     
   5.95245447995115        2.20730660742648        2.67162222089728     
   1.86901950556459        2.61965250275818        6.37116549511732     
   1.84284860567798        2.60776041472391        2.50481162976028     
   5.86214552899806        2.50985420942399        6.63470551522552     
   1.96214763114057        6.25708971757034        2.59095014702496     
   5.96969340373882        6.37811065726936        6.51081394813645     
   3.99419800940697        4.43053446386492       0.505708768028067     
   7.93953582984268        4.45050087988514        4.49172134622707     
   7.87762388785106        4.52386686354637       0.618174144896651     
   4.01229931117163        4.34942381443867        4.53083116124550     
   3.88614640593317       0.608011316238270       0.619991015459084     
   7.92057107313797       0.518110316177940        4.60291801899267     
   7.91580378231467       0.541800415377746       0.712639180218020     
   3.92065401688732       0.498764882372477        4.55975594795364     
   3.81431838803810        4.56011811186949        2.55430669821953     
   7.68889108397271        4.02052411531641        6.44059131272749     
   7.86412303089744        4.68637854909887        2.56449256261110     
   4.03773380033183        3.99883410456117        6.43079383265961     
   5.92059297555255        4.80326596814501       0.585105108596788     
   1.96406158544652        4.40832863152352        4.52139450541126     
   2.08165885001996        4.17086956368860       0.539495256705479     
   6.01261397824119        4.36228313489148        4.51668635433715     
   7.61831252693278       0.184624476380175        2.63354547233387     
   3.59903578564598       0.780999517422185        6.45585848027933     
   4.11469226209140       0.127331109096889        2.57709504822115     
  0.145711574829107       0.663178217073777        6.54517533143058     
   1.94240682689305       0.618697622915520        1.05769242361904     
   5.92327628515549       0.669460700478032        4.77308953709536     
   5.98456210034487       0.435199719235866       0.460390908529315     
   1.90398719559262       0.311877238137041        4.38087617751830     
  0.164706913408178        6.33951570994552       0.367071274547294     
   3.96947231197722        6.35342419522460        4.97873661479321     
   7.84302040226243        2.54066171328014       0.792555279194954     
   3.83260725299527        2.36474645704885        4.06148602148982     
   4.11571480663753        2.54161190909518        1.00373815529636     
  0.106447329484007        2.43949532030470        4.26430676486489     
   7.79927928910601        6.31054573262586        4.95102102443832     
   3.72797659758119        6.36818216571187       0.403134661106173     
==================================================
     Total energy (eV)
--------------------------------------------------
  -278.489084689056     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.708981292336438       0.242676665365602      -0.330778914151887     
  0.163861574237721       7.468889006424687E-003 -0.125420024115946     
 -6.439681557626117E-002  0.373763108534505       2.233619397241891E-002
 -0.348444585400406      -0.480081748058809       7.157629265200569E-002
  0.704383564144977      -9.237205357619328E-002  7.700279486078873E-002
  0.744421026362600       -1.01243973795403      -0.186143111395807     
  0.332137713639396       0.567405577794452      -0.464506322021562     
 -0.287042666301866       0.192941340625190       2.518663738854969E-002
 -0.662158890079055       0.377119210519059        2.46254876678624     
 -0.192935681770814       -1.52498533176737        1.32932294232397     
  0.526073727589094       -2.07046952616353      -0.931828059074676     
 -0.856598502428185       0.311157864426652       -1.24973434456364     
  0.409972938435497       -1.41489478993948        1.15134375725126     
  5.264726965955202E-003 -8.273217777369360E-002 -0.274541641863536     
  0.699941521662882       0.137874580044992      -0.472226419599582     
 -0.369741597752919      -9.927929809713666E-002 -0.884599220681055     
  0.457491006358545       0.790837372862375       9.840784941003826E-002
   1.10767668040724        1.05973266616381       0.290723252646129     
  0.686173592958971       0.195976596588808      -6.199001217362771E-002
 -0.340175087613942       0.215681308505723      -8.175811869822198E-002
  0.494219752200024      -0.491885767721629       0.331554306226918     
  9.525411950563385E-002  0.404226784543281       0.360484971239970     
  -1.86130558129852       0.406130145643383      -0.310123923387877     
  -1.26847436308626      -0.325250277939070      -0.388925165272991     
  0.381508611832182       0.374649941714047       0.396001845733368     
  0.203354726943893       0.541563233399377       0.799490541589427     
  0.259238516841136       0.285103817826465       0.491848296360848     
  0.372364307905629       0.449528367735195      -9.224938011070430E-002
 -0.184105151603777       3.035066349765235E-002 -0.641072858485256     
 -0.276838014238028      -1.295735638398806E-002  0.195565783186835     
  -1.25260148189955       0.249952745595653      -0.122131931493288     
  0.271316269103189      -2.253223945211025E-002 -0.126686477207391     
  0.141349684108608       0.895450783437600      -6.688400760221645E-003
  0.450545121396188      -0.943900145712478      -0.636653965891331     
 -0.554445627394929      -0.457806458436372       0.685076783943721     
  0.165040908380175       0.781913638769315       0.744503612500111     
  0.443542752553779      -0.910306818126389      -0.718321398589174     
 -0.207723783740374      -0.240294985687550      -0.183824830726336     
  0.358430524648254       0.931673561991797      -0.630056313109105     
 -3.358163960376263E-002  0.363515576926235      -0.617951792095370     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -20.3525530738272        13.5476332494341        2.20302915558846     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.06613882770564       -2.35461176218224       -1.87116317847123     
**************************************************
     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
--------------------------------------------------
  1.022988543043652E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.97228694040750       3.481725008942769E-002  1.593571626630773E-002
 -4.395096256681011E-012   7.77580154201133      -3.950601638734463E-002
  5.735726261669904E-012  4.687010542039373E-012   7.79891598155322     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.92417617392023        6.19400838163089        2.74508582026577     
   1.93580905766533        6.45598197317589        6.45539608789672     
   5.95843785412981        2.20337505956377        2.67754996300331     
   1.87367988884254        2.62413107038598        6.36912547616058     
   1.84621485086412        2.61038113426786        2.50759186898205     
   5.86386329820584        2.52346125999967        6.64484378104680     
   1.97110997645776        6.26849327757270        2.59992083474100     
   5.95804900519040        6.38104971409491        6.52276223297972     
   3.99187538186062        4.44531802228164       0.517423412421213     
   7.94225769872033        4.46968131978007        4.49530218915006     
   7.87611082923781        4.51944941171836       0.625419744474523     
   4.01070338032081        4.34697914107455        4.53447350635556     
   3.88881412275013       0.611504026180137       0.631976856755166     
   7.92462699629355       0.531464652155780        4.60465980877461     
   7.91821275383044       0.539674866696107       0.723951223870382     
   3.92463236783449       0.502182050830508        4.56571749880187     
   3.84363328344363        4.57655625418490        2.58976731612609     
   7.68086790423127        4.04719497748124        6.46074580968346     
   7.90010781797401        4.66885652345448        2.54949108838895     
   4.02745112256036        4.01544053662639        6.44826242852901     
   5.96067349295812        4.77595375060609       0.607543379380011     
   1.98275174699412        4.44959520784707        4.56596795700263     
   2.09579598656186        4.13387770261227       0.537500005946242     
   6.01695412063973        4.38434600607930        4.51351347166781     
   7.62818190594196       0.204271995052217        2.65230392058533     
   3.59595385871712       0.794194768539887        6.46533698146303     
   4.09855167856837       0.155135332062968        2.60692324006460     
  0.141776663008178       0.654501674542078        6.51968624178596     
   1.93669092185928       0.631918545499507        1.07568102573850     
   5.92283676338090       0.683744430628592        4.75670643713191     
   5.94892060322057       0.425610066214606       0.477870810162904     
   1.91687725586625       0.284485657931029        4.35863136126758     
  0.178020498452559        6.35006274476704       0.373356712714814     
   3.99275466577854        6.37884586281403        4.98515521858303     
   7.83839392893345        2.55906195039065       0.772294460046726     
   3.83225338461480        2.38465110568469        4.06472719114917     
   4.10726120739591        2.53481215589867        1.01722367521658     
  7.437090690804293E-002   2.45413684230545        4.26062354851712     
   7.78619014178831        6.35452888934157        4.97812895800683     
   3.72658351181415        6.39905318799306       0.409367015166557     
==================================================
     Total energy (eV)
--------------------------------------------------
  -278.557193564779     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.552714656064785       0.445654409639702      -0.384233576571206     
  0.113415859526168       1.611879928857431E-002 -0.257101623766358     
 -0.111257648992156       0.431994530980703      -4.339720734963592E-002
 -0.420782194699219      -0.473370965703113       0.102473751099736     
  0.632228947799865      -0.105913097347761       9.989384023278697E-002
  0.717453929539397       -1.02773924610693      -0.177296050551380     
  0.278854198866248       0.512487238886081      -0.511951194924813     
 -0.189765435997520       0.167814492904935       0.117238146259342     
 -0.298144539382537       4.537044910400490E-002   2.49187270700759     
 -0.150573253117275       -1.20203813406912        1.47961508442276     
  0.956246687536633       -1.53174068461862       -1.11945127104829     
 -0.712842145031344       0.535560276463190      -0.798413308716774     
  0.246646408082894       -1.22161555897523        1.09792281409180     
  2.861602390751657E-002 -8.508232866087211E-002 -0.204041342770140     
  0.445561820146644       0.364990946789079      -0.665276457857679     
 -0.405696154243160       0.114395846574038      -0.806223722894266     
  0.308588634950175       0.832942386503603      -0.349871675402134     
   1.11760613740362        1.02852902125852      -2.488572936773657E-002
  0.635525186547924       0.354467655237708       0.449088745838117     
 -0.178250246213396       0.218004549833195      -0.285162332303912     
 -0.390217624267361      -0.281864731401098       0.277706764712465     
 -0.194269176615647       0.299053089864119       0.246500741482498     
  -1.86217627209977       0.636028429913854      -0.228885073911377     
  -1.23491789497641      -0.349271446963869      -0.345663991096114     
  0.256808886660096       0.210090640542752       0.127713354224414     
  0.214234877036682       0.503662917539137       0.737082686367403     
  0.398449285747315       4.961768387723969E-002  0.228080260016035     
  0.361691415828221       0.552512963504950       0.407820834463932     
 -0.213726773791095      -4.225499165512388E-002 -0.731471458896407     
 -0.256957516541639       1.410028128810990E-002  0.319799916970193     
 -0.672845959642628       0.288325039269501      -0.128932838534005     
  8.584079339969070E-002  0.194770912293902       5.911379869792584E-002
  8.309077664385636E-002  0.474412482130491       9.239573978761938E-002
  0.395097489662596       -1.14736572484587      -0.609721781026605     
 -0.532021575767600      -0.823428130904357       0.741193386631246     
  0.102432144960429       0.576549568504244       0.836085968487186     
  0.498206220766671      -0.608062724905618      -0.702406653308997     
  3.774195940142144E-002 -0.324579553355813      -0.176940588584544     
  0.442705331379338       0.354833748902126      -0.883211669411884     
  1.151882910255998E-002 -9.274760164475919E-003 -0.487143822143824     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -24.2009342782746        7.43723030496978        3.10628823527756     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.94002837222783      -0.857080312884764       -2.06305673979807     
**************************************************
     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
--------------------------------------------------
  1.022988543043652E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.96631398186937       7.873960362025599E-002  5.071212482236341E-002
 -4.397971847476319E-012   7.81000698427976      -2.859231007136807E-002
  5.756886856521485E-012  4.724973500585095E-012   7.82320191916928     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.87574925635978        6.16160659579012        2.79567313428582     
   1.97303855229563        6.46642911886259        6.51972528883045     
   5.98153810209149        2.20774313192281        2.69918341876953     
   1.88125290372117        2.62594186880276        6.37260972852257     
   1.89754118949166        2.62252043174188        2.52368319685744     
   5.89920681733914        2.54701011301901        6.69787435300317     
   2.02593853065179        6.36222088578898        2.62117120241191     
   5.89190774413420        6.39857326180680        6.59590659821194     
   3.97086279334877        4.49272189331950       0.664491393748283     
   7.94214240975471        4.54389877613887        4.56583030869953     
   7.91164274779948        4.45951917319466       0.623762258448010     
   3.97783462507721        4.37538005723318        4.55047948737447     
   3.89334160506220       0.585116543386577       0.724740337414935     
   7.92853947744957       0.589218772970723        4.60837124044845     
   7.93045366822171       0.553184743642547       0.753131072997993     
   3.92308584200341       0.526534956684202        4.59207708238716     
   3.98117399241495        4.81355196245426        2.58429406177411     
   7.82339029336659        4.35275634653486        6.49765798471920     
  0.202090321195775        4.59184397413255        2.56133142714644     
   3.99670086154208        4.12416897924981        6.52680728711425     
   5.91317894640003        4.64361034926842       0.781966905922389     
   1.97019548653797        4.67305793931807        4.80097629025299     
   1.87899266018971        4.14070179067918       0.529508391005063     
   5.90006489678961        4.39465063553983        4.45141390292789     
   7.68804871754078       0.313282851397425        2.67963462342624     
   3.63061908655126       0.919263569985616        6.62597382741152     
   4.12780089946207       0.276439358083385        2.67483426272559     
  0.186894188681080       0.759663593692723        6.55854488668590     
   1.88833377898832       0.666516071611450        1.03945274710123     
   5.89929657998249       0.755170050694777        4.78038556848429     
   5.80867067424289       0.426519311946285       0.517039687433674     
   1.96396052519938       0.226235460263638        4.35605155241123     
  0.214553537993096        6.36397874640559       0.439610962097451     
   4.16318078702002        6.34347433378690        4.87926103442241     
   7.68251298544806        2.46209257388107       0.828533186374389     
   3.82254328920386        2.49394942783726        4.27133844128140     
   4.15848389055994        2.51269716574004       0.959244560905188     
   7.92655259129758        2.56313396661344        4.28428034496788     
   7.77948866123788        6.49124643134485        4.89416331965494     
   3.71775965412623        6.44058146178386       0.379727668502477     
==================================================
     Total energy (eV)
--------------------------------------------------
  -279.069228282438     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.933244669784349        1.41520942812424      -0.382793741226036     
 -0.204732587033009       0.167582945871790      -0.471693875614664     
 -0.418925581664877       0.632971305010915      -2.234303677068277E-002
  4.728278567124545E-002 -0.204084580908224       0.161934487406069     
  0.132306246893165      -0.255596024264410       0.134929414936291     
  0.178999131892259      -0.547925103688395      -0.233969367989984     
 -0.367984003660001       0.166025354315694      -0.505462816803386     
  0.300025473510397       3.520365437504262E-002  9.914726571092618E-002
 -0.964993537387239      -0.964897110888597      -0.564606930456351     
 -0.289491082210403      -0.354997217572850       0.162873204159828     
  4.772584133479452E-002  0.586227503264968       0.940986830825116     
 -0.723061167389116        1.48103707409362       0.756284215054038     
 -0.466629144919001      -0.199932297373561      -0.174382607735571     
 -3.481509114373457E-002 -8.257063345280759E-002  0.709916378399388     
 -0.314663523400835      -0.194377318237829      -0.733571473491272     
  4.224123660937378E-002 -4.336234533297983E-004  0.798880888662860     
  -1.23092865829407      -0.632546387848728       0.542386006248903     
 -0.539579656105831      -0.493030288965705       0.381383990409702     
 -0.249860316147395       0.251005881452803      -1.598625220197664E-002
  0.245788234586416       0.163341176890175      -4.437228722830521E-002
  0.475306245441183       0.225983376992914      -0.345682236600383     
 -8.383937005200877E-002 -0.537715444890277      -0.842730855559569     
   1.15830011129832       0.249309730413099       1.080167628889103E-003
   1.16670471197145      -0.638376233518254       0.117384396403226     
 -0.261452702764549      -0.236976299830832       5.568327165339108E-002
  0.272939911079901      -0.538190345170249      -0.744130352217739     
  0.221813665861918      -0.334005602445646      -0.291623368371420     
 -5.975308352123446E-002 -7.312334300717609E-002 -0.466353030082404     
  0.407491793477023       5.840973000741686E-003 -0.186473511752583     
  0.213082943957078      -5.915570559659718E-002  0.475284921753242     
   1.36225943159254      -0.133365469313509      -0.207596892359075     
 -0.268389768359090       0.803771010628359       0.497105750094821     
 -0.303610915517679      -0.471876588101512      -5.074494171705646E-002
 -0.325065055211142       0.677435076062147      -0.110341317135708     
 -0.124873598703049       0.983389093438653       0.370150942748492     
 -0.567191490573502      -0.677538850252975      -0.269671090357998     
 -0.175913123209313       0.377179698564780       0.306282592250010     
  0.847900386427249      -0.274850837716532       0.254497023645633     
 -0.162374555335391      -0.188890564937839      -0.233426366983208     
  7.480244825597772E-002 -0.128998980183060       0.130753823842547     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -34.8739669954775       -2.19034781325169       -6.62169688949265     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.59010917730502        3.68207066795417       -3.58192938145310     
**************************************************
     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
--------------------------------------------------
  1.022988543043652E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.96272494289377       8.584125658466994E-002  5.573316730727785E-002
 -4.398238234088226E-012   7.81719323026573      -2.494157862778189E-002
  5.763190903990628E-012  4.714313268332067E-012   7.82941647075495     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.86944843257777        6.16593812336199        2.80322123154088     
   1.97763992449614        6.46875886693975        6.52848904909128     
   5.98182140775895        2.21306582370157        2.70205544221521     
   1.88133732898638        2.62454893415702        6.37689585748592     
   1.90850065463312        2.62328202028626        2.52873201689654     
   5.90727566861846        2.54265307763559        6.70454772547071     
   2.03453586082463        6.38164449422425        2.62226932423632     
   5.88088253129623        6.40201646799326        6.61447968431940     
   3.95954270343180        4.49494600932594       0.696400891361701     
   7.93694968433625        4.55684070824064        4.58608010148284     
   7.92269424689162        4.44891831105124       0.624550491928642     
   3.96363455685472        4.39180981841358        4.55905119891373     
   3.88623094330420       0.574056987385285       0.744428328608175     
   7.92489101034412       0.596528632619875        4.61120463986296     
   7.92946310180548       0.556988994705143       0.752520821925619     
   3.91770888576898       0.531683719269798        4.60090149881196     
   3.96791166633862        4.85062994529307        2.57485854868698     
   7.84768874837312        4.40692074569712        6.49858006341650     
  0.252337242910964        4.60180006776252        2.58476994840175     
   4.00674783938727        4.14844292687298        6.54439336089061     
   5.88249755736645        4.63109350029722       0.808066012142997     
   1.95066854078939        4.69969079661376        4.82259297039529     
   1.84995768708009        4.16906028402877       0.526551683066222     
   5.90689944381894        4.36858498517095        4.44622098688624     
   7.69005768759392       0.319424795326485        2.67310351725294     
   3.64823948020771       0.926626486963668        6.63846561575947     
   4.15120374432794       0.284255109744060        2.66385449502195     
  0.195896986964338       0.791061522548271        6.57500805069080     
   1.89675955866425       0.662894639054355        1.01558599447910     
   5.90182770873320       0.768186869732802        4.81115233691927     
   5.82762287642412       0.427576442491595       0.511006606304666     
   1.96061899022521       0.243281779791585        4.38351608210495     
  0.207532847557252        6.33449580631445       0.458656423807891     
   4.18269698571289        6.35137335192483        4.84741677324350     
   7.64026501567520        2.45133099624419       0.854251380290000     
   3.80031612834182        2.48064687802317        4.31481983500247     
   4.17003090327469        2.53434771085403       0.948489871071133     
   7.93839759848176        2.57044298199864        4.29308670200590     
   7.78127510214567        6.48578929550133        4.85481616738986     
   3.71837666411203        6.42710865174624       0.379001614654137     
==================================================
     Total energy (eV)
--------------------------------------------------
  -278.934667530833     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.13748207517429        1.41190517410259      -0.370005672073109     
 -0.285956270196985       0.216597747353206      -0.387109238096272     
 -0.455278527145784       0.621053054881898       8.893327256417545E-002
  0.221942583389727      -0.175092096882266       0.110455063746431     
  5.693012484433536E-002 -0.270183810496793       0.158918280020455     
  2.562969360622639E-002 -0.477157336235990      -0.208246945020031     
 -0.542901250855059       0.225300755362307      -0.376243493051212     
  0.308846905593711       2.674604114396582E-002  6.478600819207206E-002
 -0.911351166133123      -0.981713008703025       -1.35957311217353     
 -0.214706770106738      -0.538090585095515      -0.374595369342757     
 -0.745627954795500       0.816115499884600        1.31844637591203     
 -0.442801147609109        1.10243548863741       0.790452780471126     
  3.151156935202949E-002  8.720845524462177E-002 -0.777100982399853     
 -7.941822964317365E-002 -0.133298060123648       0.706229289448921     
 -0.451219203980152      -0.551228804358722      -0.658638062482042     
  0.242865783813419      -6.260905720141102E-002  0.778382118022817     
  -1.30557041949342      -0.838312061162399        1.10399533565958     
 -0.734077558421188      -0.681707072179754       0.775171915029178     
 -0.422563099376875       8.104190483824814E-002 -0.259229161338256     
  0.189258428050879       0.177599329972638      -7.857076907009904E-002
  0.961730445399800       0.262818804486423      -0.377760143076274     
  0.247598289930543      -0.622877772575522      -0.868965100804868     
   1.76333117424429      -6.757748943717454E-002 -1.990153325351285E-002
  0.873150964559052      -0.568053718864353       8.603381552239600E-002
 -0.217196697579475      -0.188605820479351       0.256511010590906     
  0.204463428158292      -0.627213149879681      -0.704524230044545     
  8.997448850810483E-002 -0.279391257896143       0.170939021165576     
 -0.128140280840984      -0.305386886721334      -0.659967581539067     
  0.288847166471634       7.942761452780760E-002 -2.144013859655109E-002
  0.170674473224199      -0.125821909071824       0.325565421636382     
   1.04979831552946      -0.175599325818082      -0.156580234255988     
 -0.179074827727149       0.635190619572103       0.305534284057443     
 -0.256801109645595       2.948587176047647E-002 -0.169618042961485     
 -0.353013420788419       0.637508365411068       3.494816111896497E-002
  0.157649544093039        1.22635003739584       0.246720336066256     
 -0.575144778621190      -0.115349770168327      -0.422152854122938     
 -0.320423143369776      -7.327003450373666E-002  0.445538941493829     
  0.846475771378139      -0.251364169115367       0.283052563366492     
 -0.312055579731824       0.258048521534205       2.041743871425675E-002
  7.660269776940498E-002  0.229353259455374       0.174387825043223     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -33.9931875461875       -5.32438710803599       -8.12649940203972     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -9.12913752985406        1.96617652309925       -4.48378740758573     
**************************************************
     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
--------------------------------------------------
  1.022988543043652E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95879778320251       9.280270857954226E-002  5.971410475154730E-002
 -4.395333614833318E-012   7.82425711296875      -2.147969520446163E-002
  5.770700607320465E-012  4.718437896079083E-012   7.83550233821098     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.86613557686174        6.17425148047008        2.80836450915845     
   1.98197474896566        6.47188514983686        6.53503493401430     
   5.97980914585873        2.22068395984628        2.70350453010551     
   1.88168969220267        2.62262661034333        6.38113239664306     
   1.91917737365654        2.62348415673342        2.53348118248182     
   5.91469353832186        2.53625890027777        6.70949315634094     
   2.04089371659794        6.40191009458485        2.62332025833896     
   5.87064648799118        6.40598341401457        6.63195361299467     
   3.94614962839220        4.49441134277964       0.724420776921178     
   7.93072190510094        4.56803520916651        4.60452952187371     
   7.93177969646185        4.44158952800741       0.627742492270390     
   3.94813775404178        4.41096169427359        4.56896470948514     
   3.87863920262460       0.562764727395984       0.762333063202912     
   7.92124735798922       0.603123215909674        4.61385587431604     
   7.92832242083834       0.558727191733535       0.748805918600550     
   3.91286340179072       0.536508496549250        4.61202231729197     
   3.93455658182416        4.87591213714220        2.58168790868977     
   7.86049500775211        4.45021581897262        6.50867363149672     
  0.297242569623184        4.61328213455005        2.60481263227404     
   4.02394092039540        4.17522565587620        6.55895413974270     
   5.86750766873308        4.62233529291359       0.827730714975945     
   1.93235963821666        4.71344005136704        4.83049848816382     
   1.84913404800642        4.19718881027416       0.522932457930919     
   5.92536026152916        4.33278795348718        4.44303137453085     
   7.68599116361518       0.323553631116982        2.66881324395674     
   3.66689805088118       0.923901202082478        6.63825524717769     
   4.17529249716874       0.286655172289378        2.65907488570766     
  0.200812105331285       0.819777766352194        6.58494557282237     
   1.90963611988195       0.660241618688720       0.992025067795528     
   5.90845508057931       0.776363426269539        4.84504787856032     
   5.85813190693944       0.425468166692919       0.500521448036217     
   1.95294613579390       0.270475738724052        4.41702576801039     
  0.194205251454533        6.30307222706057       0.476273534618759     
   4.19852654205591        6.36971436703281        4.81376759510566     
   7.59985846882770        2.45874574227896       0.880158840001620     
   3.76768085939501        2.46449784208123        4.35429443752173     
   4.17624720386313        2.55661068675586       0.946949373708471     
  2.278474924728790E-003   2.48037889882132        4.24869035864829     
   7.78044054748564        6.48021302003526        4.81754861146249     
   3.71938259712555        6.41578241872344       0.379180263776297     
==================================================
     Total energy (eV)
--------------------------------------------------
  -278.848214548783     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.20406836140988        1.27022518250840      -0.372645114395444     
 -0.360564352663804       0.224501993274324      -0.302883227887564     
 -0.459396388213818       0.595893818639417       0.233895534001021     
  0.373188133139013      -0.151124075380242       6.389043920786737E-002
 -1.563689027041574E-002 -0.253494509382636       0.197261204714733     
 -9.480845944709947E-002 -0.394181022020792      -0.168768379397068     
 -0.720677196961384       0.298937322117152      -0.241324196625431     
  0.304581055571796       2.764737560315756E-003  3.666291589849646E-002
 -0.675706479531694      -0.892610907892522       -1.90298767293279     
 -0.129441243293736      -0.781972651888128      -0.804715279069654     
  -1.19283430797061       0.943780571238895        1.59860530345465     
 -9.095107293477429E-002  0.688987665601242       0.799624145553943     
  0.578327110277338       0.319109356588287       -1.35275191519499     
 -0.143793545614767      -0.128599773225787       0.700610364256640     
 -0.613087669198962      -0.610780529125974      -0.537029339791619     
  0.447755093650621      -0.100039210188290       0.727270776487212     
  -1.12946408743702      -0.938767658949006        1.32947013678053     
 -0.820613060110200      -0.789122888993800       0.976757511849445     
 -0.565382703987504      -0.106485320040718      -0.437524618317707     
  0.126044276290612       0.175555592595711      -9.576417497528054E-002
   1.04726553090501       0.313798751161643      -0.322039192058011     
  0.592945137995452      -0.604905910481979      -0.769399080719101     
   1.97983329744971      -0.307040340276522      -3.868109114611609E-002
  0.343304998944133      -0.398808944682897       2.863245447290961E-002
 -0.128331972982284      -0.129023783474178       0.332035179319522     
  0.130973377491511      -0.668048552600761      -0.477676629898136     
 -4.708244804474066E-002 -0.200630798153788       0.483972812458233     
 -0.168619868530411      -0.496104576001101      -0.671153818937251     
  9.269324623974624E-002  0.129020571508671       0.121230512939010     
  0.125853536401877      -0.170753565802898       0.146092385841937     
  0.632258600752027      -0.179849442551109      -7.269477918519113E-002
 -0.109893033993756       0.379126841424231       7.354354091832259E-002
 -0.166484545477995       0.544609791227238      -0.276862949984679     
 -0.360407857764329       0.486986717198577       0.197625374949144     
  0.496114710687852        1.10521033837000       8.172656678137188E-002
 -0.503847983623671       0.425696608037317      -0.525678863076920     
 -0.420018651127244      -0.526577430920928       0.517497780313936     
  0.800485134422496      -0.107058458760536       0.259685027857873     
 -0.430594829805093       0.545103287081335       0.231057785365462     
  8.439003132044363E-002  0.491688777300317       0.229940207480794     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -35.6640821489670       -7.94576175404691       -10.6706348509263     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -10.3464987775063       0.310398103382872       -4.87177944030566     
**************************************************
     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
--------------------------------------------------
  1.020913591045792E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.87537258510538      -6.655966751558136E-002  3.347789205519724E-002
 -3.959383404644322E-012   7.92009592416291       0.127396341713954     
  5.460536837977054E-012  4.745364204663838E-012   7.83835895140497     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.00333924886699        6.22392275838804        2.78344216339042     
   1.96999406050817        6.45022034829877        6.84227591246552     
   5.97480009819944        2.11695296797254        2.71834915329771     
   1.93169254368374        2.41838674335483        6.60461524031519     
   2.00967375184364        2.41801643135133        2.64743185143602     
   5.83973881011538        2.42549083552846        6.82165552958646     
   1.89258020624295        6.45424590463187        2.73974571864246     
   5.88992417227538        6.17360284112603        6.85386397420516     
   3.93299677462093        4.33520443819386       0.813087090429573     
  1.036498164033423E-002   4.43081482894334        4.70147383139471     
  8.050071416953906E-002   4.33170238409455       0.799101002741656     
   3.91925748274557        4.28652886191712        4.75507826009087     
   3.94726361021856       0.365650005465722       0.763248481639714     
   7.82719722984486       0.367747590937489        4.78723969048027     
  7.338038528219480E-002  0.412117619903569       0.785256733956551     
   3.91618525518434       0.317724206116087        4.76020711187514     
   3.63374101836429        4.52269318773051        2.79973009322346     
   7.44915739046276        4.26764191555612        6.65282503212843     
  0.189551558974735        4.54403215016133        2.75146697820157     
   4.28333325529463        4.18116098922640        6.59271398440997     
   5.92755398470575        4.42729435317291       0.927949024721148     
   1.91791077629389        4.68941002372812        4.90158035107004     
   1.93065982202631        4.29543411018588       0.417623546541012     
   5.82478419667727        4.06835522253762        4.36720754440172     
   7.75721234162271       0.209596292238193        2.81787933125689     
   3.67400896593797       0.522739705963351        6.70274028931163     
   4.00907357416021       9.398524828110146E-002   2.82845279119759     
  0.338010280763671       0.428604496480957        6.71331832156236     
   2.02505564520410       0.732675499704670       0.972277294792057     
   5.94293248850568       0.776461452612457        4.81327321364737     
   5.86639449128707       0.123852600717846       0.634916458465959     
   1.96146399653754       0.203935900074220        4.51700705535176     
  0.264313355868239        6.34208695541106       0.672618199843451     
   4.21818731916267        6.19993536486058        4.97120908888283     
  0.144746693038975        2.31526660561956       0.961571521428388     
   3.65794083957582        2.29191617260110        4.59734523700500     
   4.22069883548010        2.31036768934795       0.918987750698605     
  0.313332906699896        2.37661957373504        4.61277918724918     
   7.35879367050149        6.35246349377494        4.83987695785125     
   3.71829393140870        6.28791626764706       0.794476987905456     
==================================================
     Total energy (eV)
--------------------------------------------------
  -278.403982354645     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.768784098666538      -0.153631300188607       0.146226711390317     
  0.318651876933552      -0.251518079672617      -0.976944060017507     
 -9.538156862460069E-002  0.549007756036874       0.360542523218501     
  8.165228420448375E-002 -0.228008617998668      -0.158212138564623     
  0.132680513582746       0.199890218134652       0.876528076362041     
  0.501445195480425      -0.793600165231567      -0.448112922265405     
  0.574094362348648      -0.138292766845502       0.406189391445773     
  5.850068645456298E-002  0.347991732298439      -9.576179761992454E-002
 -0.107847121680061      -0.339998331293020       0.299753437746762     
  -1.65785777478175      -0.818691389827911       0.216692662463447     
  -1.76722638525205       0.544334560799953      -0.430909403595741     
  0.114757984254926       0.495643806544476       -1.99344661183514     
 -0.314797642349550      -0.475514662209541        1.39603842325893     
   1.05138644950371      -0.283923075701311      -0.522388824212576     
 -0.695333879449093      -0.759321612443190       0.142700140233116     
  0.417059256521592       7.080500751578199E-002 -0.778406434387102     
 -0.166838722135708      -0.374239389670109      -0.444085877308235     
   1.06661434035252      -0.388367618480213       0.188140478515578     
  0.377869205428348      -8.706278554514976E-002 -1.510019220654832E-002
 -0.691073906786488      -0.114286732081031        1.90647008207546     
  0.124760380531581      -1.286247879404365E-002  0.548779665884213     
  0.507949204497476       3.911350522609845E-002  0.603427711158855     
   1.50691564733029      -0.484167288414860       9.321496259648861E-002
  0.693548378461511      -0.239853822790628       4.107445699821723E-002
 -0.309950664767724      -1.122992747414437E-002 -0.495876396677590     
  0.250256766283883       1.573767291228606E-002 -0.599449860219285     
  0.633333052987768       0.277451511632001      -0.877035185062119     
 -0.505382076627385       0.504444161259456       -1.01610088784286     
  6.743546075668783E-002  -1.07392846011340      -0.208555701297103     
 -0.942087318421268      -0.352221249602462       0.710449972327423     
   1.28851683315432       0.211386933919711      -1.441395377146873E-002
 -0.400748815747593      -0.628680617136836       0.287772025901485     
 -0.568141237444285      -0.132022942707152       0.615066590538517     
 -9.800925251842127E-002   1.29207014936950       0.169520363800197     
  -1.26145979200728        1.58010103302560      -0.192163472372975     
 -0.118973575121813       0.436438539003362       3.583091781152516E-002
 -0.285381653054621       0.649025253259157       0.211804401052739     
 -1.986375438551112E-002  0.932838792820661       5.347319041615292E-002
  0.946583180125389      -0.464393527059912       0.380697667264156     
  6.048102530657167E-002  0.462009958992050      -0.418415452575717     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -21.3401461036907       -33.2241411958815       -4.83623818568747     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.08008306972180       -9.25901821803401       -2.62552806937437     
**************************************************
     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
--------------------------------------------------
  1.020913591045792E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.86425519504818      -5.653089552689125E-002  3.815569184490716E-002
 -3.962590350122046E-012   7.92337190219111       0.126669499179984     
  5.470571368372604E-012  4.754528666022125E-012   7.84784075128947     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.99053280343432        6.23150855781005        2.79194370287149     
   1.96705150736294        6.45237318121622        6.85743472997782     
   5.97081673398538        2.12823570243176        2.73007396100775     
   1.94388030034286        2.42115852837902        6.60992409061445     
   2.00849754605202        2.42787172284847        2.64712656250241     
   5.82694826353625        2.42549868903849        6.82644942534343     
   1.88413221350711        6.46181666904215        2.74235220413837     
   5.87868238685826        6.17066843524315        6.88283137462227     
   3.93422988636094        4.34147106628112       0.815851253207697     
  1.532810312822432E-002   4.43569436958705        4.71303761212128     
  7.224719102444206E-002   4.34150410109932       0.793819073183398     
   3.93232018448626        4.30662573716617        4.75271205008073     
   3.94918553604396       0.363413926141042       0.771361056250648     
   7.81983859520761       0.385381439485643        4.80101744611776     
  7.288120023176552E-002  0.410708555970511       0.793999253881595     
   3.91065723795639       0.309508451870804        4.75929272764289     
   3.63019789917538        4.55630769445176        2.81352489089661     
   7.42884902405274        4.27224215983819        6.66272925389859     
  0.186579525976843        4.54178309914750        2.79602104592976     
   4.26028917747480        4.22179222163116        6.59805509846309     
   5.89208892778504        4.44163428837996       0.957396179314029     
   1.93435523060200        4.66897804530187        4.91060735736606     
   1.91385377760969        4.29826540662621       0.392755346968057     
   5.79815288981511        4.08056415979189        4.35762694639785     
   7.78076020159692       0.226216286678186        2.81767719484974     
   3.68304394584193       0.560732252370555        6.69683492060380     
   3.98285806794743       0.135205978991956        2.85638932603608     
  0.337965024273887       0.437750093012621        6.71662815651891     
   2.01494705871298       0.707585312443750       0.956498078400528     
   5.95715179691626       0.771381066621281        4.83561211542346     
   5.84854302930477       0.122091699021005       0.645153163263967     
   1.94882219911330       0.208559550489485        4.56397857512228     
  0.248487283476350        6.36228124989602       0.664628773618115     
   4.22109022230000        6.19766224836065        5.00149173961023     
  0.176041649237981        2.33704690098535       0.984877679630106     
   3.63444028424421        2.31407581459571        4.54964575328589     
   4.21187905084499        2.31276840509009       0.887883000122569     
  0.347162445050003        2.37941228778993        4.61972365384608     
   7.34958271008806        6.36320623721559        4.85136826117304     
   3.73367042558415        6.30672156054057       0.767962834528593     
==================================================
     Total energy (eV)
--------------------------------------------------
  -278.296100040901     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.672036524315806      -0.114024523900842       0.182439601165428     
  0.346381970172346      -0.182455308563537       -1.03199391515203     
 -0.129441282856373       0.542706049760684       0.302097585695733     
  6.877722075914872E-002 -0.236587862999607      -0.183354936161170     
  0.159205677053537       0.133838420473711       0.783070285786073     
  0.407863920806854      -0.734553563306787      -0.432013353412964     
  0.533445100389268      -0.125901031563136       0.428851323040394     
  0.105195229239607       0.498435955383919      -0.161329714322250     
 -0.579748518093216      -0.215468117565158       0.233814877421235     
  -1.49634821262378      -0.848442165717911       0.377313466717936     
  -1.80367807018929       0.452995173512121      -6.374457869780355E-002
 -0.463338549508802       0.102670014223880       -1.82797586409073     
 -0.748406293126222      -0.201631377760507       0.943045237598615     
   1.37575650426755      -0.438600580423260      -0.495207529437568     
 -0.671918834288049      -0.299814042329538      -0.236942911994389     
  0.358706560009755       0.519154381678230      -0.273267326194136     
 -0.162579441730352      -0.340839914767817      -0.670293424615089     
   1.03206481672544      -0.373576968175862       0.296037784909330     
  0.392888768583643       1.336610214977023E-002 -0.805087964756852     
 -0.462389589762609      -0.468167949544637        1.90164853985947     
  0.596450446614617      -5.550238450584223E-002  0.491765766810023     
  0.277940664997738       0.210114121238325       0.647695170316812     
   1.69943491215160      -0.327568834854674       0.260688532342970     
   1.12993437845623      -0.294262045217433       8.237830367383579E-002
 -0.478796078874094      -6.204190878563650E-002 -0.241833745014765     
  0.365541599412101      -0.121184061707844      -0.264127471040578     
  0.708600044838293       1.782354945836814E-002  -1.34308978838201     
 -0.621478805209071       0.529058890939568      -0.802462777398809     
  0.240569590470702      -0.962026866603136      -5.722185776324421E-002
  -1.33763500429601      -0.186464718188004       0.544134383032897     
   1.59236787021128       0.246693531786948       6.625425451333505E-002
 -0.196450739552938      -0.799323401131324       0.107447235153812     
 -0.578091751272982      -0.389361584685676       0.683408351585120     
 -7.706179787107754E-002   1.62608353797031       1.360367957745197E-002
  -1.44899147226028        1.19347702902950      -0.320648745863169     
  0.142534265722150       0.268218611120080       0.289895872257627     
 -0.244549547910523       0.729993027199234       0.402618690188505     
 -0.218146259803379       0.892046304893639       5.682944197362474E-002
  0.894620514237239      -0.377524632787510       0.374102074027850     
 -3.243362010656618E-002  0.180911545023663      -0.265762279636231     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -11.0100442849173       -33.3628950290740       -7.14055187542943     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.352622250600132       -9.70956327311863       -4.09050950257397     
**************************************************
     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
--------------------------------------------------
  1.020913591045792E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.85399918235675      -4.626645854145287E-002  4.342600032822080E-002
 -3.957927394689187E-012   7.92454804294194       0.125674091727282     
  5.458345818903420E-012  4.743076081180850E-012   7.85796741628169     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.97626543162147        6.23756459577566        2.80112151662312     
   1.96555509951052        6.45349149202211        6.86934724802381     
   5.96721428618315        2.14105062166192        2.74272168053004     
   1.95757770015712        2.42180761015081        6.61608673340622     
   2.00723311417400        2.43842103800767        2.64989158881993     
   5.81538268721271        2.42263381134173        6.82957482914542     
   1.87649039589169        6.46742528254341        2.74710898940754     
   5.86983926227927        6.16706840728266        6.91212341797742     
   3.93398715763011        4.34575214113805       0.820139096271771     
  1.667003011423246E-002   4.43717471981037        4.72601731620797     
  5.971033199444104E-002   4.35156307035526       0.788532901802987     
   3.94529437990262        4.32706857934854        4.74688715807296     
   3.95092222659357       0.359579672811283       0.781659009642253     
   7.81690461505971       0.402526496357571        4.81470317569838     
  7.170454325950858E-002  0.408340919828855       0.801970238999781     
   3.90680198306221       0.302309553956002        4.75947769171887     
   3.62729458847731        4.58302697900505        2.81427993999273     
   7.42830974933135        4.26966104378736        6.67765394930915     
  0.186573660581613        4.53829264072533        2.83066484372095     
   4.22952082336894        4.25542344209195        6.63101962943078     
   5.86408670191037        4.45434128714853       0.992804332304392     
   1.95374803815664        4.65234033175993        4.92934400639558     
   1.92197691441339        4.29779225990861       0.371512482104261     
   5.78867074902858        4.08702626889222        4.34998695470464     
   7.79945591379730       0.246034714951974        2.80901714128294     
   3.69372108442669       0.598194727643409        6.68722751897386     
   3.97138658544825       0.176714972534315        2.86286442325558     
  0.329160430777878       0.455816400470613        6.70968963105119     
   2.00859961225220       0.667821331332162       0.939940555936824     
   5.95337222280447       0.764540024676900        4.86667228620068     
   5.85340053716055       0.124845666835275       0.654210786384573     
   1.93305001973655       0.201744327966880        4.61338713943472     
  0.226097740307826        6.37508331569170       0.665726301949375     
   4.22342134307336        6.21810783399634        5.03321739906122     
  0.185669621528975        2.37384560823182        1.00324171941261     
   3.61142480413146        2.34002331179691        4.50532236918324     
   4.19941862880285        2.32730782821497       0.863246850987301     
  0.377656775635763        2.39507392366537        4.62879999731844     
   7.35860186158173        6.36917796026852        4.87112050515929     
   3.74786822554069        6.32833845720516       0.733172846767594     
==================================================
     Total energy (eV)
--------------------------------------------------
  -278.438792608878     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.526602918040215      -4.914765408465194E-002  0.267660923522858     
  0.309650927659368      -0.155728987480941       -1.05440385225735     
 -0.167099928406506       0.508343763231127       0.262750429844147     
  4.425001595260832E-002 -0.162167095112572      -0.225555100046920     
  0.129543702129497       6.942961328446709E-002  0.640352136679423     
  0.343211224051852      -0.673746250686967      -0.411141851918811     
  0.481181170815546      -0.147017100071725       0.452769147830591     
  0.157103555564956       0.618944712498458      -0.267942551208283     
 -0.878472924361992      -1.735322552026952E-002  0.157481206170440     
  -1.11370754277802      -0.855352646244533       0.449292464087365     
  -1.38596828619937       0.373791248106769       0.119134894282936     
  -1.01502954762597      -0.146232728084978       -1.19248291946432     
 -0.837793378852445       0.228545645448272       0.478219392438160     
   1.41121905829335      -0.465394080458258      -0.539779408224617     
 -0.647064670724247       0.222943261628634      -0.722512338107437     
  0.250825205487699       0.955493568174692       3.237074868110984E-002
 -0.123262178555773      -0.255322871034935      -0.668163367718835     
  0.860140591931156      -0.318019361312888       0.369986436738356     
  0.416391036036395       0.119984964407124       -1.28031240011345     
 -0.232208063751849      -0.672489936620883        1.24181328984458     
  0.930134245159525      -7.337486970624263E-002  0.416223218962811     
  6.191385946331128E-002  0.344456118977551       0.605953550491467     
   1.35594427227209      -0.168644274952881       0.484126735725236     
   1.32717240696683      -0.269156536071877       0.170872228418833     
 -0.603797816089439      -0.100291700304296       0.203312340468284     
  0.465293197892373      -0.262491509168640       5.325383440069348E-002
  0.711513786032438      -0.207444485467740       -1.45795574600979     
 -0.686077640771739       0.485916858318319      -0.422989249137465     
  0.316276654696136      -0.713407168656463       8.000160292333600E-002
  -1.33387942346913      -7.371836381467725E-002  0.321657549588454     
   1.47702526303470       0.307098323094761       0.132796263380945     
  7.888559113868390E-002 -0.864350329298442      -0.109514477937360     
 -0.503643228441386      -0.517069981574733       0.644876571172927     
 -1.506251303245608E-002   1.44845900687291      -0.147007836679438     
  -1.48217157834416       0.489076406838442      -0.415090087319667     
  0.396464710403608       0.182401100572585       0.535795795045383     
 -0.210321122607622       0.539380354166750       0.552580813873885     
 -0.394254626795184       0.596337284822773       2.781364152291399E-002
  0.689083769939085      -0.177104593775737       0.307048292151656     
 -5.735283191080567E-002 -0.147871980069731      -8.735560503758635E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -7.42995515894639       -33.9916425520240       -13.6084627066796     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.969441019393775       -9.67794117489955       -4.75703029232914     
**************************************************
     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
--------------------------------------------------
  1.020913591045792E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.74718446756205       4.774819510749899E-002  8.398481251862736E-002
 -3.952029698217718E-012   7.88884460108498       0.101664565255500     
  5.628893012884871E-012  4.790473372421941E-012   7.91316815390845     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.80316354667321        6.31291962452000        2.93803768220428     
   1.97741287858377        6.36596147048506        6.83098205921149     
   5.86939716985087        2.27872818725589        2.88295858699676     
   2.06866637283699        2.42893795208562        6.63891338783686     
   1.96352931108937        2.52371442388316        2.65162325316661     
   5.76072546202089        2.30338300139834        6.79717795466424     
   1.83107407474880        6.46396476674712        2.82449699032548     
   5.80830840075479        6.19114985634254        7.01982525945947     
   3.88603935861358        4.36965672672670       0.853454367466041     
  6.687262806701814E-002   4.36551846237874        4.81586719239460     
   7.70736168248978        4.42180860440297       0.901015447315924     
   3.93782261260006        4.47408313270000        4.69671547052514     
   3.93362777427058       0.391049665005305       0.810870797433226     
  5.306394802391027E-002  0.448144324952580        4.78660534832109     
  1.645669832128381E-002  0.444151265776383       0.756881279768255     
   3.91431875771425       0.457202149763058        4.73372970879428     
   3.60148025888675        4.74095606092061        2.81731869501418     
   7.56998355606029        4.16106415822261        6.82604578284783     
  0.425531076720023        4.53265231602555        2.81492680447146     
   4.23112031290240        4.13740092121644        6.64862581895547     
   5.74919117511894        4.43110850789275        1.31167273184099     
   2.01641948442862        4.67302126438658        5.11015958310205     
   1.85557012716130        4.23182681422471       0.665010623385291     
   5.84020677460809        4.17179433647517        4.59573592424869     
   7.62258986543819       0.352082722675508        2.92448278252027     
   3.84257846750423       0.677799650931068        6.77990030579786     
   4.13646784340193       0.153389856880884        2.87068989829669     
  2.935852197968792E-002  0.830783360661696        6.76579219008115     
   1.95785383889764       0.224574600178699       0.911460839781352     
   5.92205014926843       0.716092552116347        4.90082704547240     
   5.77933250941410       0.377724471512745       0.821902950122164     
   2.00521291074302        7.87595876641427        4.80860375786222     
   7.69113132289236        6.41859493096448       0.832798304449372     
   4.26781443845567        6.30947236629424        4.99868541356678     
   7.46979947289263        2.39645662561849        1.02884630239812     
   3.77210171690764        2.45183635891166        4.49425407811666     
   3.95405388923324        2.35317096101081        1.16720351570388     
  0.315924784690062        2.32781999342759        4.59659257026559     
   7.59535092235699        6.40018230634296        5.17339624847908     
   3.90339336034469        6.30591966206880       0.586727001919567     
==================================================
     Total energy (eV)
--------------------------------------------------
  -278.399488971289     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.707509945267195       1.685794012980194E-002  9.057390276610995E-002
 -0.125280392092866       0.149380304735461       0.194927196447459     
 -0.184921772163854       0.183705097191247      -1.370686398862827E-002
 -0.373132928215973       0.505401100544356       4.070550556763350E-003
 -0.208629653671154      -0.151139920453098       0.194858155744763     
  0.476366483904379       0.310170779032467       0.217388694713386     
  0.299503890932142      -0.155163937937230       5.647833062209699E-002
  0.348512992104430       0.288035344851690      -0.784639977173393     
 -0.650415222264272      -0.384921015921165       7.876638458145407E-002
 -0.281613872755190       0.196405559002161      -0.633082244233650     
 -0.289942304241989      -0.860771993220611       0.480768501048778     
 -0.333833484643245       -1.60206881094106        1.36955223818105     
  -1.55674585518646       0.233946077774075       0.791283735809896     
  0.335326304599741       -1.08659695539666       7.317529910082947E-002
 -0.627045422196923      -0.131671066439284       0.802154568448293     
  0.782672015468833      -0.801592541430082       0.982872678954042     
  2.866701296774940E-003 -0.337820274357258      -0.566256751639650     
 -0.322659932609049       0.216483493960115       0.449181159240556     
  -1.00865057764562      -0.280416730576624       0.365093452684208     
 -0.682303050426558       0.295257022962120        1.49077559416837     
  0.903170514765229       0.129809991197261      -0.507835593451282     
 -0.166961977937332      -0.568055445653539      -0.192620329700352     
   1.52939826670102      -0.141526805813992      -0.801837048839396     
   1.02633767590677      -7.811879363606186E-002 -0.583310439770409     
  0.284586512007503      -0.341066450289546      -0.868325956741882     
 -0.337730881252079      -0.117556022172663      -0.634609645990744     
 -0.675550794195354       0.240509268694594       -1.23672038466827     
  0.903504795058492      -0.877702987625973      -0.495781571126954     
  0.121910116974552       0.928763264935453      -0.137728725471879     
  -1.45260423215081       0.123871798490307       0.201801513390011     
   1.59349800910893      -0.187519634049812      -0.361282360891269     
 -3.720300388373755E-002  0.904007618820707       0.267627664369532     
  0.291081089152850      -0.544712090283220      -0.374327059297079     
 -7.932243560673614E-002   1.51554010960649       0.461433176333602     
  0.877448752504783       0.986064615877745       0.323312430609131     
 -0.764203478042366      -0.253155360305119      -4.673483815977823E-002
 -0.239865841906349       0.331857893946544      -0.476600466273445     
  0.544498736634182        1.41921418154865      -0.176472079432236     
 -0.223772348516465      -0.276186172383863      -4.247731895857710E-002
 -0.399461997708049       0.208938152061352       3.833321137074608E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   41.7142948285519       -9.75222251213700       -23.9181233372452     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.99661138717002       -6.52959922578907       -13.5022433126587     
**************************************************
     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
--------------------------------------------------
  1.020913591045792E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.74173923839278       5.167181021979547E-002  8.362428915609278E-002
 -3.946086779419529E-012   7.88494682026164       9.708441331584469E-002
  5.671995576303266E-012  4.774885817130907E-012   7.91218118834574     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.79502445143872        6.32106274778849        2.95117168770566     
   1.97830853734684        6.35294655925365        6.82020242477807     
   5.85967834990537        2.29032306741267        2.89401518535532     
   2.07321408485184        2.43212236107075        6.63278147540496     
   1.95703838510640        2.52895384940954        2.64733489268741     
   5.76954802304901        2.28772830260182        6.78474979755813     
   1.83376004101725        6.45915891559928        2.82889100910392     
   5.81304688788879        6.19753721188483        7.00608407802576     
   3.88361044981520        4.36766047415314       0.851505644027114     
  7.969509277649725E-002   4.36052150369212        4.81319515807510     
   7.70436907621495        4.41631124439832       0.909708103580013     
   3.93104648433189        4.47286475480345        4.70129112221527     
   3.92612405532665       0.399920933683366       0.807071736527206     
  6.093539054525125E-002  0.436584069864827        4.78547906531660     
  2.648515769814392E-003  0.450760757133494       0.752941373739591     
   3.92787674988277       0.478835890046061        4.73259178015480     
   3.59955953676786        4.74428376412449        2.81760198412301     
   7.55340446303263        4.16263504843198        6.81958608911012     
  0.418680504355236        4.51493730690005        2.86046611085737     
   4.24817256198760        4.11597420463854        6.65237310816637     
   5.73745380021774        4.41700516203822        1.29787961647498     
   2.01703749812062        4.65283327700085        5.08330304691179     
   1.86559266172817        4.21521605058609       0.684362252395569     
   5.81944028116078        4.18426397184349        4.60404201618866     
   7.60845133448376       0.336530262302495        2.89496726177804     
   3.82907924424830       0.662900742735915        6.77528416203351     
   4.12624133652167       0.128590975909075        2.87092363300923     
  4.770673128766967E-002  0.829521837447271        6.74119263170340     
   1.94359828811054       0.235839928422933       0.900901368210218     
   5.93586315636151       0.717442891112843        4.87233173533692     
   5.79534242678805       0.401142599856179       0.820963819092203     
   2.00404632593699       2.344516098688224E-002   4.69654321547103     
   7.68385369801843        6.42363275631703       0.805427607596476     
   4.27884618438537        6.33388122380585        4.96453227729319     
   7.44189946713937        2.43240067055429        1.02419410724759     
   3.76955990089986        2.41876048365258        4.50292370146866     
   3.91940080460306        2.33744429894840        1.20561910671096     
  0.328739217811027        2.32765476131435        4.56301566812126     
   7.59655004465339        6.39923608448944        5.20367738343759     
   3.90317571717857        6.30208851329454       0.606879025191883     
==================================================
     Total energy (eV)
--------------------------------------------------
  -278.448763516513     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.766096303148774      -0.111895382475671      -7.071939657074924E-002
 -0.125572356948834       0.257495770781719       0.216655405959702     
 -0.102018494961663       0.174455524825536      -0.119986836068394     
 -0.419144997367418       0.407363859505785       1.762022594337171E-002
 -0.255823142654134      -0.257434530276388       0.273304548605115     
  0.475815689108045       0.388660972827329       0.259905706161653     
  0.305933026378839      -4.930806414160933E-002 -6.433087554486600E-002
  0.228433807317911       0.188362474323901      -0.683182498372637     
 -0.576776157256799      -0.509342457088005       0.190240924036739     
 -0.698718698162388       6.406649939834985E-002 -0.378422697998606     
 -0.451134272264627      -0.580682901171451       0.331562656163563     
 -0.117929482837031       -1.36525703250480        1.19254993428070     
  -1.23096434776005       1.042756039273863E-002   1.03524336939153     
  0.485778142665374      -0.692523061145488      -0.310994803014199     
 -0.253205874775452      -4.360466290938098E-002  0.721593470975689     
  0.446158268738459       -1.39522635261745       0.866674465910685     
  2.574197352506859E-002 -0.456369766233650      -0.472800797118536     
 -0.179518086192309       0.190020336693210       0.620038306068462     
 -0.942267526922572      -5.829843856929813E-002 -0.301333663305006     
 -0.902574503109980       0.461164804597854        1.42784500537229     
   1.01915599878740       0.252625221885525      -0.378673790210973     
 -0.148005556132692      -0.403625195343485       7.209309020057529E-002
   1.28971599624235      -5.270040073589537E-002 -0.853886489340668     
   1.36557187164640      -0.159009526915259      -0.635296719148987     
  0.328966336740565      -0.307319193171591      -0.520170145356760     
 -0.213815487731652      -2.039086131954083E-002 -0.607519302951683     
 -0.715701614777592       0.448273563007479       -1.34225043613361     
  0.819243354719823      -0.818834906122902      -0.168704840496494     
  0.295945132771937       0.840146320740717      -9.462284607484138E-002
  -1.70065114124830       0.151869291365346       0.318092012408037     
  0.773667833169663      -0.181518573355884      -0.431290497539734     
  0.170152838742523       0.687085356595775       0.293994455016633     
  0.351042550246445      -0.626894609436399      -0.310769377432929     
 -0.215639377777641       0.914487485429634       0.706021481625522     
  0.979397322997469       0.427123626200166       0.288781170983663     
 -0.732976317577653       0.461958251106278      -7.824429389264531E-002
 -4.819498105180523E-002  0.529695768762562      -0.683812808182609     
  0.390115726902175        1.24593253066049      -2.050958534863822E-002
 -0.122724302013390      -0.278057182660946      -0.165696891034239     
 -0.367231247273643       0.267139178474400      -0.145844191606999     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   48.0175469122739       -9.28501836812771       -25.1768237800295     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -12.1690910678757       -8.00242243997754       -15.8358536361372     
**************************************************
     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
--------------------------------------------------
  1.025758736487928E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.79238253163930       5.017639738342797E-002  1.960863801270288E-002
 -3.291790745160741E-012   7.85736174923229       2.011848065771874E-002
  5.950925071637732E-012  4.694815759445312E-012   7.86819363157154     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.90053873586237        6.32688875953003        2.95221254745338     
   2.05330082593344        6.33099092702719        6.66848020098250     
   5.78792668502551        2.43229517257791        2.80570051140596     
   2.03416388552802        2.48166267504551        6.51417169497700     
   1.93798367173284        2.48348414319795        2.63156977633588     
   6.02367984788393        2.21642999727493        6.66120948446701     
   2.02928500307177        6.38073023849010        2.78314800570599     
   5.94135853339636        6.29508267293819        6.71285097674557     
   3.91364527857795        4.36479467888525       0.851623643148923     
  6.067558226570506E-002   4.29479383467410        4.74162721527801     
  2.239347318036221E-002   4.33516592941802       0.776714723251824     
   4.00351961613057        4.34766763243104        4.82832047477793     
   3.81648748646124       0.480162731504950       0.721800210006588     
  0.168536589908753       0.380455014014547        4.63655509718948     
  3.030082040999721E-002  0.336472654037281       0.749213157929193     
   3.95381197774195       0.453894031449054        4.71263717594575     
   3.65721651340807        4.50153360154544        2.81725086744140     
   7.53445631592407        4.05527147076834        6.67980782717507     
  0.265161167621003        4.71977843812513        2.83836834178927     
   4.19459744475203        4.13992059360908        6.68371001205652     
   5.87719047417780        4.66783378974921        1.14293124718790     
   1.97901921988351        4.59661935126721        5.00087780672209     
   1.99777207837348        4.23359043709229       0.480456524908525     
   5.89697625818449        4.21816115687187        4.50179758264959     
   7.69938890090445       0.120016414754789        2.67761333905851     
   3.84842271658584       0.743772427334166        6.64943943951033     
   4.00559634864999       0.309293257951339        2.72839037162977     
  0.280247648047388       0.556254829285836        6.59830407707937     
   1.95397899646019       0.832754608341409       0.949353927507440     
   5.91040751315636       0.635153236830434        4.74635695816615     
   5.94927617715129       0.288309352671250       0.405999119543996     
   2.04297853994237       0.243753409450216        4.51066555479555     
  0.288653408327850        6.31583014121122       0.514406862123140     
   4.13556345451407        6.32277429272119        4.98821969818649     
   7.71977003334354        2.50353230437863        1.29056453078438     
   3.80169313598976        2.32838454350292        4.52018837487330     
   4.23804268986814        2.37898403283235       0.931744047115793     
  0.215930324759675        2.35768267991823        4.59768978683751     
   7.74683062660915        6.32382513038497        4.83462598175219     
   3.68099368051712        6.37485256562377       0.597020322152399     
==================================================
     Total energy (eV)
--------------------------------------------------
  -278.737445666273     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.210292061910298       3.034396608782716E-002 -0.153980642542435     
 -0.187836476471862       0.322205085347048      -0.266082531665565     
  0.216282757242498      -0.398081343249714       2.612347049863465E-002
 -9.921435389459651E-002 -0.189258987855167       0.410993005941465     
  0.451723087239578       0.452705478980072       0.754370419202261     
 -0.726494311618106       0.104809783436887       0.178910422104293     
  5.956232643914733E-002 -0.174470449639002      -0.331261890592162     
 -3.527938224941622E-003 -0.296200583743863       0.184101592026003     
  0.871199626135838       0.241289941303808      -0.760469031527531     
 -1.262598632910117E-002  0.954967331916673      -0.500682134438053     
  3.929914657129071E-002  0.461230138866398       0.894946727191207     
  -1.40617227001475      -8.228150134749204E-002  -1.81218410780979     
   2.30877369012874      -0.253428769959503       0.797344594803460     
  -2.35378145458455       4.140119049080183E-002  0.215072755509892     
  0.666574343918913        1.63329369157439      -9.695848838518310E-002
  0.392892720310091      -0.770116791465440      -0.341620885496044     
  0.145304497820839      -3.170614200464874E-002 -0.134350785965658     
  0.389506503765545       0.646628273953271        1.05309076281401     
 -9.849734333708217E-004 -0.891830221956832       -1.32273480705257     
  0.277634968528518      -4.343200355230789E-002   1.48395137511963     
 -0.111287839828962      -0.211573163169374      -0.459939252204526     
  0.636756115605808      -0.660743932197332       3.876382862643574E-002
 -0.383287375395214      -0.487854391434436       0.123741094566112     
  0.472655417418307       2.832388327416579E-002 -8.115561153280096E-002
  7.273447703093244E-002  0.400429961976773       0.541030220107969     
 -0.423739022537829      -0.332140802513141       0.111468103454290     
  0.439784886366629      -0.405631907388526      -0.361482724306151     
  0.238326713884565       0.216719844093508       0.432773368689231     
 -0.351590482213677      -0.872808101882220      -0.591142324168174     
  0.541016180453092      -0.238804499334993       9.567909391306179E-002
  -1.06868368578197      -0.131655042296365       0.609350914571985     
  0.362220229055283      -6.959482719905620E-002  0.124422573279763     
 -2.908722500099830E-002 -0.607156741930999      -0.145790966688877     
  0.111690607290469      -4.072014401177577E-003 -7.190853574610527E-002
 -0.552061219957388      -0.778502906546147       -1.03209834832048     
 -0.388114320692101        1.77406899447289      -4.903170451069162E-002
 -0.411521837541587       0.772434136280648       7.496867984130473E-004
  0.412858001526547      -0.234173068987563      -0.634268271056057     
 -0.488327644535651       0.257295997985501       0.923822106998997     
  0.106207896468584      -0.177969792426036       0.150625509075779     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   23.0756398618057        2.13598365825692       -2.46404354273832     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.86653996507844        8.03449701604248       0.547918418164257     
**************************************************
     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
--------------------------------------------------
  1.025758736487928E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.80230346716606       4.826394567707739E-002  1.275797980385911E-002
 -3.292939220662177E-012   7.85386318844521       1.440699183653651E-002
  5.947550620348629E-012  4.693303003586545E-012   7.86422430903663     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.91175579963024        6.32011991329603        2.94334949335443     
   2.05769210796030        6.34004172750282        6.65443846955475     
   5.78800366630438        2.43877926803442        2.78537067566440     
   2.02750574700461        2.48374145372286        6.50884434444715     
   1.94568240265437        2.47984756789660        2.64023023720746     
   6.04020772018656        2.22064963532438        6.65782041746952     
   2.05035023987158        6.37017739734131        2.77686627300722     
   5.95037428201356        6.29609992191849        6.69783272376597     
   3.91738909522663        4.37173821332252       0.843726180204637     
  5.707097593897743E-002   4.29478359814092        4.72955673140698     
  2.409676932860838E-002   4.34251442504504       0.762970052790058     
   4.00163770624045        4.34066515231953        4.82088845202832     
   3.82601934755439       0.481529434213650       0.709579284199925     
  0.162838845792801       0.381622676327790        4.62673360310887     
  4.537842283429306E-002  0.320304775345656       0.750072657642103     
   3.94962128142503       0.435242724216029        4.71756916986969     
   3.66436235415403        4.49144655127682        2.79661272394778     
   7.55995621202915        4.05146283707421        6.68755578798364     
  0.279944287701671        4.70022784772887        2.83633239663014     
   4.24041611181135        4.13481997008176        6.73804834469737     
   5.91473012401317        4.69639259617876        1.12581331907891     
   1.98435945583529        4.56792398932438        4.98459601852913     
   2.03610927861029        4.21932882035025       0.509457384262451     
   5.94626591713843        4.22103177453067        4.50637535482736     
   7.70688062984249       0.139239248165964        2.64505401526766     
   3.84409609647258       0.758995585994183        6.63817735107079     
   4.06552428713043       0.311159962222869        2.68367312714446     
  0.266301740501916       0.558211044672936        6.57936727548083     
   1.97475466586566       0.829514961652220       0.958021690009940     
   5.87961424131040       0.593672784858935        4.75006504357569     
   5.97178495841211       0.255444897967137       0.421720360308642     
   2.04632325437080       0.217785712132481        4.50778906935007     
  0.305114040629954        6.30130927972613       0.521829373056382     
   4.13283327325099        6.34469158805907        4.97673891983693     
   7.69259655871093        2.52241401029468        1.28044970579806     
   3.83443861955159        2.34294874700529        4.52335982246998     
   4.27708911863349        2.39359834683671       0.913844084696787     
  0.205482713085544        2.38946492250294        4.58528169431326     
   7.72466745436274        6.32239294619306        4.81688114403064     
   3.66659443727454        6.38735053705150       0.613903256647439     
==================================================
     Total energy (eV)
--------------------------------------------------
  -278.745479957754     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.193971041983801       0.127105978709518      -0.121480318342673     
 -0.204709607349572       0.190157640234159      -0.336040511654943     
  0.222091370682652      -0.454468287554526       0.244172118224193     
 -4.100319651198377E-002 -0.147469311688111       0.394937756625869     
  0.310706840729535       0.487904658847886       0.675201833347359     
 -0.787079740350868       2.448429513124178E-002  0.145366861326750     
 -2.951965138012718E-002 -0.178903332436242      -0.345771486162895     
 -1.160722925934835E-002 -0.363441419781095       0.101441651457443     
   1.57172826102399       0.156954113280392      -0.698332756399543     
  0.267585811847608        1.24520016890023      -0.265856758679148     
  0.278862446955381       0.266045029773492        1.28898926580510     
 -0.751313796614692       3.976242148881309E-003  -1.07775895408482     
   2.53909304922690      -4.125689567139464E-002  0.959329204758618     
  -2.38253467984413       0.107650921305814       7.581844126821578E-002
  0.427672644367760        1.93926476189425      -0.438199525875422     
  0.444554442598067       8.188336523801115E-002 -0.861698221599496     
  0.245720872535066      -1.135983876222260E-003  0.205928578132420     
  0.436254810996840       0.645994230523028       0.675666134305623     
  5.722981938588014E-002 -0.703219392627013       -1.36841633926045     
  7.621143439963657E-002  0.221407266295332       0.173863702696920     
 -0.456250684519395      -0.234232469460977      -0.435618903426101     
  0.700670090657328      -0.443442763937426       0.193268384666906     
  -1.08054099302418      -0.539366001216569      -7.693025124304222E-002
 -0.587640302836485       4.475818438214450E-002 -7.698730098567101E-002
  9.667906845313322E-002  0.282754585174111        1.08751685902476     
 -0.430945150378515      -0.414316107654589       0.158126845011208     
  0.196862287078526      -0.343295126179425       0.275258248592890     
  0.340119638126979       0.177894775768505       0.599395249535805     
 -0.589492024139192      -0.776021645190030      -0.637619209258024     
   1.16620603823459      -5.179674386266855E-002  0.115735203948669     
  -1.13061026332504       3.993171449689557E-003  0.443529026146680     
  0.110772146773558       8.589265689387476E-002  8.589815428265302E-002
  0.133085670143868      -0.490515178924983      -0.268021725819360     
  5.541957213004801E-002 -0.635554739846346      -1.007833243516441E-002
 -0.185562536254505      -0.982866915951659       -1.08644783280137     
 -0.504482124382071        1.25150057260000      -7.478930841753409E-002
 -0.565256537976325       0.594175298411971      -2.263795238931869E-002
  0.470289566192134      -0.990258836494983      -0.588206221045897     
 -0.271146248796679       0.260236553043371       0.908736873360956     
  6.416631578542641E-002 -0.417574228036902      -4.216667049635681E-003
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   22.2398061730359        3.26056334535416       -2.21345301032682     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.34577048098563        9.43149486519996        1.32578464834568     
**************************************************
     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
--------------------------------------------------
  1.025758736487928E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.81264432599921       4.622586522101605E-002  5.352520119483484E-003
 -3.296115134056657E-012   7.85130099726104       9.907791526903036E-003
  5.944101412980932E-012  4.689313965733942E-012   7.86179439097631     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.92354509128545        6.31384190922366        2.93445684878232     
   2.06111196498449        6.35008645094311        6.64235253980513     
   5.78905760299671        2.44419851872079        2.76650878811709     
   2.02032504140843        2.48575580505048        6.50419618491471     
   1.95364975866333        2.47908580332216        2.65112419888449     
   6.05459638096756        2.22558112028359        6.65661315152692     
   2.07126331771409        6.35925829754134        2.77196553223800     
   5.95966227801410        6.29657916311557        6.68461362332463     
   3.92500197765658        4.38086291919758       0.834242797648941     
  5.417744308318053E-002   4.29887191016949        4.71691666379406     
  2.763491493654727E-002   4.35157145951003       0.752616402020053     
   3.99800139520454        4.33441712532437        4.81181284246863     
   3.84154818473906       0.481204020180936       0.698593974006243     
  0.151215949422232       0.383598474089562        4.61932003130433     
  6.141634575109258E-002  0.308849580042927       0.750777432387080     
   3.94734985382512       0.416795685170419        4.72104487659520     
   3.67780245171668        4.48262098174920        2.78159175503780     
   7.59063801233288        4.05802759448506        6.70474701879925     
  0.295386093221317        4.67087341247959        2.81581085868603     
   4.28745489969379        4.13323322207930        6.79529027221765     
   5.94635036588357        4.72096932302065        1.10227764690535     
   1.99783067097389        4.53195119718587        4.96999945085154     
   2.05765582005996        4.19889799471780       0.539577446339479     
   5.98529701697607        4.22292997986414        4.51035325053290     
   7.71447804664717       0.162608836782923        2.62674903765572     
   3.83294620015693       0.768746173675883        6.63427401843820     
   4.12907837908728       0.308631431189585        2.64328802937091     
  0.254903465530733       0.565398704933902        6.57372404383927     
   1.98622520168393       0.814770070595787       0.958952741741902     
   5.86409030694359       0.554254744869150        4.75612208762334     
   5.97916302829256       0.221221583704588       0.445772445595776     
   2.04987737085465       0.191841812288635        4.50638938164254     
  0.323214799734814        6.28021261240051       0.525170434529815     
   4.12879223798602        6.36089749161461        4.96659742149678     
   7.66532701868546        2.52588444605709        1.25445925017177     
   3.85978292199688        2.37729186151422        4.52869077850070     
   4.30591656424420        2.41642477912446       0.895636073130223     
  0.202892631444337        2.40734413464008        4.56428366301730     
   7.69794147648698        6.32559226655219        4.81148164103886     
   3.65035845163966        6.39697164678180       0.633916031519978     
==================================================
     Total energy (eV)
--------------------------------------------------
  -278.703679934584     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.179167053283109       0.204521514734953      -0.133335733275100     
 -0.220232056604008       8.376567757264586E-002 -0.370099323388057     
  0.249702793660061      -0.496080951398749       0.389461002675935     
 -6.730267549393706E-003 -0.137921750692991       0.402465112473977     
  0.181034739226320       0.456243441227519       0.507821248088602     
 -0.796640786000269      -2.203748978073426E-002  0.152465362100391     
 -0.119566613273862      -0.183578473660959      -0.383176233900993     
 -1.976477949818391E-002 -0.392574913319978       7.866285705008824E-002
   1.89801180696883       6.027786850185382E-002 -0.456580201864048     
  0.623504280505107        1.36602480222726      -6.883690305115542E-002
  0.347252825096300      -9.891012408110551E-002   1.67458676415414     
 -0.162196694065987       0.248155547335156      -0.564883711274169     
   2.57455591453625       0.186511256345498        1.11670941743706     
  -2.15670624137977       0.123007373873107       5.277659926269259E-002
  1.563403287909206E-002   2.04180558724336      -0.641909235545211     
  0.528222712758428        1.03913980062511       -1.17602824147523     
  0.280304597068634       6.064591455389355E-002  0.430203498759857     
  0.413927601894231       0.548297223631620      -5.374522378313411E-003
  9.004895029872695E-002 -0.462005454878612       -1.05511529058790     
 -0.107732417883122       0.438275647828485       -1.01332721403286     
 -0.652651466319716      -0.212916343049245      -0.351514552563260     
  0.508633419600021      -0.174493885342123       0.307472910619735     
  -1.37154594917664      -0.561497279940940      -0.240527889846838     
  -1.33457620025738       3.666144334083107E-002 -8.041622792571915E-002
  0.119358205054052       0.130928391403477        1.36476516530552     
 -0.400146774225207      -0.473860842861196       7.193040487386157E-002
 -7.123624214603458E-002 -0.241818406686169       0.768081051460409     
  0.386732908758822       0.132611233717776       0.619339091527447     
 -0.535844310557062      -0.617232978982725      -0.576733636416439     
   1.44087945997399       0.145533152038397       0.156271953609354     
 -0.996348749625702       0.128008836137562       0.247667113065890     
 -0.153644406362129       0.236098329324549       6.848473153662842E-002
  0.226688574953699      -0.119318954563547      -0.324274730631473     
  1.908071560882746E-002  -1.23992821310124       5.926785495692941E-002
  0.121879873942825       -1.02904944213949       -1.10196372920733     
 -0.545581686701989       0.401421962618474      -8.229902047611851E-002
 -0.674066588400677       0.266768830019239       1.178252858090873E-002
  0.472088853833834       -1.36672571171926      -0.469968103636286     
 -4.871512583562927E-003  0.123339852807550       0.789680279757908     
  1.449574156683514E-002 -0.626686300318395      -0.171743574937333     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   20.3061594670506        4.48400494770513       -1.27083052725321     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.832790215806037        9.87078510614750        1.71870085820345     
**************************************************
     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
--------------------------------------------------
  1.025758736487928E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.78462552914118      -5.240894453341086E-002  5.583099249606452E-002
 -2.913559741638044E-012   7.89420528153451       5.998327898376531E-002
  5.927521428435842E-012  4.762119369416073E-012   7.86779091850748     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.99417210578453        6.23419959200407        2.76981869699827     
   2.06559906964103        6.38181084983173        6.84214178840914     
   6.10984891717710        2.20399797377847        2.86640030773431     
   2.10006552563601        2.62623906074094        6.73955591290979     
   2.16811761317318        2.39946465697497        2.74885750598618     
   5.92587704783162        2.26662558385696        6.79685164723891     
   2.02777640732382        6.39193765031231        2.66526949186509     
   5.95009440613672        6.28773430983887        6.91002049889285     
   3.97569195317958        4.43513724395381       0.970549842618556     
  8.870727943194165E-002   4.38175387762471        4.80793809190240     
  1.553922711252603E-002   4.28510534151429       0.899103189107152     
   4.10164080519859        4.37835479799725        4.85896142914320     
   3.97510173909631       0.478243483656521       0.826510015125419     
  0.192609575786922       0.436924804264484        4.71119241260557     
  0.104650426671663       0.387101392555001       0.766932117083699     
   4.02411822519195       0.287867084261714        4.72408699712668     
   3.76359785069807        4.72495730118864        2.92550003763625     
   7.62544580942737        4.19545224402045        6.77085296985323     
  0.408776707908703        4.46774603380726        2.88845978560062     
   4.11353634945590        4.14191301048216        6.80059745669007     
   5.90466722707104        4.27967248113967        1.25247959396344     
   2.01224193760628        4.57878153341172        5.10386747260465     
   1.98989528227256        4.46752821205749       0.707445845788529     
   5.92490066636646        4.11780229342007        4.68810280233083     
  1.362186416712774E-002  0.331379200532377        2.76753367499905     
   3.73386413659591       0.633758169815037        6.69271562758527     
   4.08099909496356       0.139933197812118        2.85702488729254     
  0.282518955361025       0.680085219405142        6.78314614941234     
   2.04611410865599       0.519843029771348       0.916011242548694     
   6.03840173676386       0.572271664126517        4.82152428830729     
   5.79365211839600       0.315309839903127       0.551846463832193     
   2.12682591027111       8.957702107613721E-003   4.60750021416985     
  0.158626086595878        6.34108913481671       0.657497649683560     
   4.42990076650154        6.30817703102330        4.95652985847659     
  1.600375056537318E-002   2.30379652261965        1.03630674874303     
   3.71808343280018        2.20365204428163        4.60886894493390     
   4.02603601814354        2.41002843082308        1.15029747402371     
  0.295279381430647        2.39664922474525        4.54650683172304     
  3.438236081316938E-003   6.29766237878699        4.97671938329505     
   3.90294376405914        6.34411538455661       0.626084095401670     
==================================================
     Total energy (eV)
--------------------------------------------------
  -278.265403982845     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -8.353030981101950E-002  0.351010174380472       0.799058247114403     
 -0.270982139212025       0.203014756384200      -0.590911951721527     
 -0.688095722056504       0.224790672578419       0.288617489249988     
 -0.246373714066825      -0.643925493736765      -0.117681598219340     
 -0.721613668445611       0.246969328819428       0.274726468671473     
 -2.880866467771398E-002  0.111529706699103      -0.250770918677018     
 -0.280773140347125      -6.823479388081807E-002  0.296724620642892     
  0.275655287617240      -0.228427199296070      -0.499343597377411     
 -0.264643031365805       -1.39208774983642      -0.601421921163201     
   1.01115990724812      -0.165808569993162      -0.227570404848093     
   1.72417446681703       0.918118601962195      -0.610469299525485     
  -3.06011019115818      -0.266454408219563      -0.653472777678807     
  -1.54526469502631      -0.978501585829643      -0.149582147041314     
 -2.179172650234985E-002 -0.867382473285719        1.18601025216599     
 -0.306329709515754       0.699639447083411       0.804851566371337     
  0.139778574279743        1.31209625692454        1.67069254047128     
  0.331518872477026      -0.625487511940105      -0.250091146116762     
 -0.400780844540002      -0.514470252621838        1.37249175397300     
 -0.602990332730323       0.179544393874230      -0.791865629788363     
  0.614550469488411      -1.775151572857919E-002  0.586591629178917     
 -0.195356248663345       0.347536174981951      -9.615135176079882E-002
  0.921519015447718      -0.205479951269708      -5.350707267005798E-002
  0.252332360409814      -0.636352808367524      -0.112561473729336     
   1.36081540629172      -0.693288434881987      -0.706975398979362     
 -0.239972757793687      -0.744012461196585      -0.187980347899777     
  0.442489894124285      -0.115396719625319       0.528203178779187     
  0.579764174326608      -0.138374058920957       -2.17681358856573     
 -3.979648728702367E-002 -5.762006884829218E-002  -2.14650683462647     
 -0.481349489089787      -0.115943731555123       0.535279842447465     
 -0.809009158612507       0.241838566115640       0.507203450087163     
   3.00457739992509      -9.379195592896747E-002  0.342309304581967     
 -0.466604548790059       5.509155630853520E-002 -9.549707987446429E-003
 -0.518378560803812      -0.704789744550966       0.324987194196286     
 -9.647218962941910E-002 -0.604988473983707       0.506025552069080     
  6.425542427367925E-003   1.22524293710030      -9.757193119651507E-002
  0.450091670507259        1.67945463027075      -2.630723342775117E-003
  0.224505785896363       0.487190634525883      -0.104568471034614     
  0.349250950897164      -9.448763220140109E-002  0.236922768808825     
 -0.657944884958748        1.10292707963521      -3.732052348125969E-002
  0.343106176939517       0.584035011225862       0.217640335266644     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   30.2258449546062       -9.10708156536029      -0.686888276696961     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.68734506109697       -5.57274598710899       -10.3935875144297     
**************************************************
     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
--------------------------------------------------
  1.025758736487928E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.85430054224162       4.358775787705810E-002 -0.103214070304416     
 -3.098076307203357E-012   7.87270996631387      -5.342784245843157E-002
  5.953132783500347E-012  4.840312735675162E-012   7.86360595856920     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.11378002082721        6.34614832236603        2.84650869585939     
   2.43223667754114        6.29715208458389        6.77049425373022     
   5.93051211849369        2.58762424167913        2.79893216052594     
   2.15701043648775        2.28039413373171        6.89730456498116     
   2.03989843558662        2.33900183594092        2.96491256417192     
   6.12949123445637        2.44676678686453        6.96980574020538     
   2.35446540023551        6.25969230515714        2.89604210624735     
   6.48701193635189        6.40310921887753        6.57756284375070     
   4.10146609753664        4.33744250439883       0.913105703293231     
  0.297899688824330        4.35376325434759        4.84802555085524     
  0.267584162605041        4.40491349828744       0.995552882473707     
   4.14437513920918        4.35996046163978        4.84303760963180     
   4.14392854017031       0.400100435807145       0.974053746427445     
  0.217191995585147       0.437313831917274        4.90931044573771     
  0.158321951026289       0.427588942642198        1.04279069640662     
   4.16892251065164       0.496655774801761        4.86588652331726     
   4.21406847460946        4.40262384560242        2.83666442014753     
  0.546376768505120        4.73465305217731        6.81100189975254     
  0.113756338358125        4.06614923050435        2.90112482533099     
   3.96977724350507        4.32719572086889        6.72942311259089     
   6.09539481268961        4.57955458696535       0.671810961044967     
   2.24542572649569        4.63055189930596        4.60176090850163     
   2.18648152006415        4.28917954350092        1.23822264054584     
   6.12641249862266        4.15342163576744        5.10673359160046     
   7.84513968356344       0.811049161881964        2.82841905758595     
   3.91076999610163       0.484269051897305        6.88810310047150     
   4.44997880237188       0.288436941572241        2.93356260547501     
  0.349575248156503       0.186610681184319        6.83474894883667     
   2.22654997434137       0.557752318998209        1.17703998491987     
   6.13692362933947       0.864422507823528        5.04381107171035     
   6.08711908716861       0.449228647923769       0.732194315616238     
   2.24503364682817       0.263432340816897        4.59793527993707     
  0.217911244161106        6.34269360369695        1.19649334217273     
   4.43401268398172        6.31613006299078        4.90995055528234     
  8.044289457101267E-002   2.42622047552913       0.749989433063435     
   3.95980854153572        2.39662771853096        4.57040525645631     
   4.13856537789635        2.34726736510458        1.03660539167614     
  0.376149093123973        2.44281734796689        5.23338776826182     
  3.020364021719514E-002   6.38218565256266        4.55414166273834     
   4.04399600594961        6.28211291657330       0.794883368285763     
==================================================
     Total energy (eV)
--------------------------------------------------
  -278.713988097941     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.193621071316890      -0.125749746091256      -0.721286215122807     
 -0.364952326778298       0.416279114193446      -0.185920298835870     
  0.576496880922712      -0.858936675497766       0.557791012450896     
  9.368487702731361E-003  0.274752693359024       0.469472832184161     
  0.209146082840190       0.143119871691041      -0.243061896752916     
 -0.439226743515907       0.171151791819716      -0.764323932942359     
 -0.294297926045428       0.717419048600905      -0.658600160191187     
  -1.29791513445438      -0.486447374835378       0.735664525724819     
  0.900182370469882       0.484474064703338       -1.17829654165284     
 -0.849066872787211       0.361047293630789       0.847895382420442     
 -0.876604432484344      -0.263360638636420       -1.20525688363083     
   1.16926301300112      -0.200075043583880      -0.477164529670793     
  0.256452448390520      -0.206103384385570      -3.050239297591896E-002
  6.929243809153948E-002   1.16727671959583      -0.769869472991918     
   1.27052054925590       9.306491488819489E-002 -0.795930353913543     
  0.869850628535885      -0.927117425924628       0.322437333872657     
  0.871690641119737       0.571084163242944       0.638876490762062     
 -0.207907082100054      -0.500738435452803       0.442137289433246     
 -0.521335177101900       9.959030985037813E-002  0.572264355129389     
 -0.511961436025318      -0.864542656856879        1.37438438337132     
  0.257395697277173      -0.443129481490250       0.227381917353708     
 -0.836424614644300      -0.367591217871107       0.439127491610891     
 -0.282067492022490      -0.198691186647614      -0.387751384975089     
  0.374471905624602       0.347154389380827      -0.701438775928876     
 -5.709593606984934E-002 -7.109623228103580E-002  0.667932465518500     
  2.831085248347021E-002  0.379451926736928      -0.897855877045481     
 -0.128400987469861      -5.026698707810354E-003 -0.291990882765880     
  0.800328429107416       0.103739699355863       0.916825210276633     
  -1.33867393583956      -0.266699973043615       0.136433805566545     
 -0.279853903527243      -0.833442194314196      -3.071779138580255E-002
  1.164154029262390E-002 -0.343268393923096      -0.284975462628454     
 -0.854967705501576      -3.162840450663212E-002  0.385834462817928     
  0.332573287420522       0.384371689752005       0.393460244519804     
  1.332069548959972E-002  0.691866493186216       1.255458578521298E-002
  0.655327969890481      -0.115858842433198      -5.523229842174109E-002
 -0.341378815937652       0.489450207652785       0.545774340649434     
  0.306973886013319       0.618706520936789      -0.136434002125007     
  0.669736089478020      -0.413413650663115      -0.316085067612748     
  0.224244063699382      -0.617129068772450       0.148768247605344     
 -0.194203564441258       0.632669288894241       0.297356755678588     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -6.15568516567461       -10.5031692964890       -10.9516710640529     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.61135567263006        2.83629025120870        15.9176235472271     
**************************************************
     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
--------------------------------------------------
  1.030225067324847E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.86271553279067       5.119586433589991E-002 -0.105676828074931     
 -3.101707072321634E-012   7.87572999865976      -5.682307592392224E-002
  5.952639733922146E-012  4.849171595787536E-012   7.86408550264179     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.11962997337991        6.34838705527293        2.83657235818153     
   2.42962236836228        6.29750126519506        6.75672361701866     
   5.93255930585364        2.60506276788225        2.78297103018863     
   2.16093328179469        2.27331096604290        6.89827842709825     
   2.03598440432261        2.34075667736556        2.96907289866761     
   6.14415213357841        2.46107252040777        6.97496501325107     
   2.35417066395236        6.27383456265556        2.88114187744971     
   6.49202229738249        6.41655738572192        6.57191506164113     
   4.09389138865008        4.33685215247193       0.920237317387695     
  0.300045389383741        4.36081681130453        4.84405125821703     
  0.270380334777250        4.40902775957747        1.00043425662504     
   4.15231502286859        4.36004858575826        4.85572938903109     
   4.15401353815004       0.403501165860883       0.973294790555324     
  0.209919835795229       0.410799826263279        4.90542939684586     
  0.149427992351821       0.423283475498266        1.04783839203519     
   4.18522325109710       0.506855617352502        4.86564690875652     
   4.23866110300390        4.44938093920680        2.82018855326878     
  0.550387836235938        4.75156612399127        6.87159371721854     
  0.107729811269117        4.09001305023850        2.91956569690299     
   3.97194972543139        4.33068609560681        6.75512507215652     
   6.10868799907789        4.55813455314908       0.697934783012972     
   2.23410044355577        4.62586914539613        4.64795187407657     
   2.21261658300023        4.30390369763535        1.22737595163617     
   6.12957251701491        4.17811168372550        5.08534019011917     
  2.323389999340062E-002  0.792115024330304        2.93990631828038     
   3.95030921125686       0.479725540224242        6.87537201073601     
   4.50421342967387       0.292542208520541        2.92612891867739     
  0.368298214949282       0.166499648639191        6.81843522589993     
   2.24076877108193       0.576016105396164        1.19935994802456     
   6.10022618307545       0.886615052210171        5.04960574312274     
   6.12019367418160       0.437711977166291       0.745649097979487     
   2.26463769509441       0.286418711382388        4.61476954480422     
  0.194979790409648        6.37296687368338        1.17321710515424     
   4.43819928122197        6.35736916558592        4.92950220351861     
  8.541468838449304E-002   2.45292217373604       0.709057688521678     
   3.95228711999436        2.43176266445280        4.57107430876525     
   4.11636876399497        2.34405083020871        1.03151873256353     
  0.372512902657996        2.42789924107589        5.24174594455952     
  6.680979771299236E-002   6.38701726878553        4.57672832744154     
   4.07532305210786        6.30727053305630       0.791706607712047     
==================================================
     Total energy (eV)
--------------------------------------------------
  -278.620740578936     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.111511625344550      -0.227009970686641      -0.603146502756712     
 -0.250549118947715       0.470541583304163      -0.136093674064128     
  0.591053406928160      -0.834683435900590       0.623608774016156     
 -1.835308577285701E-002  0.260571690805788       0.380794602910598     
  0.200753298745396       0.200261336114671      -0.163481372944935     
 -0.528103725874022       0.196058103914505      -0.909322256720488     
 -0.229771986517299       0.592276795629427      -0.384216358532442     
  -1.30889741895873      -0.551196557375874       0.824677924478409     
   1.43998229371399       0.728163685573517       -1.47929683048411     
 -0.890991980541889       2.826494816952168E-002   1.50574377327766     
 -0.781459484443868      -2.755309010024744E-002  -1.16723564086162     
  0.944817099950857       0.278015775911382      -0.577162999724504     
  0.402095678007633      -0.194435919333369      -9.459952985133710E-002
  0.142271909358761        2.05737259163581      -0.593949722613466     
   1.77312288601928       0.577474901078296      -0.868290928725357     
  0.610318542148270      -0.760420789394710       0.233379418694481     
  0.753021061569661       0.507093384284436        1.25204802960460     
 -0.326406901080413      -0.620048913069907      -0.193508910840299     
 -0.406431032026612       1.889839571734162E-002  0.229812620819179     
 -0.407990120281650      -0.864381285198008       0.967608839186773     
  0.172737938233430      -0.358004942371413       0.170913682104237     
 -0.438407879895909      -0.144940098337740       0.111383277560847     
 -0.959644144271246      -0.154215468346908      -0.160930588564791     
  0.418731109204769       0.308163151449476      -0.556420868379145     
 -0.189519323590333      -0.169016875264532       0.486179343589832     
 -0.123941359772150       0.455689663842323      -0.569279401803066     
 -0.369271854259069       0.137870045485511      -0.195075646775003     
  0.701776474692101       0.177982540859240        1.15441982795166     
  -1.32850495152968      -0.444363109635331       3.380457129438968E-002
  0.499761041338212      -0.906548308381300      -6.863218911379124E-002
 -0.606640451388568      -0.152597089746907      -0.386632733318092     
  -1.02925670559680      -0.167639596533266       0.215599682840407     
  0.418910939095904      -0.139989571725076       0.609798129294203     
  1.316691875521678E-002  0.234279470840411      -8.780579807667908E-002
  0.808554540068037      -0.466617334426641       0.268316807584302     
 -0.263282080208355       7.150419926142852E-002  0.463491395469044     
  0.434816872074348       0.830107090251181      -6.088313798245835E-002
  0.558918716167117      -0.146015364221307      -0.357660613700077     
 -4.324521098286435E-002 -0.994577822547941      -0.180627941439113     
 -0.265456526061753       0.198088431589925       0.255159805809952     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -5.92684455902249       -11.6709072241716       -13.0088465421379     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.89445030799508        5.40988191396584        16.8434738143817     
**************************************************
     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
--------------------------------------------------
  1.030225067324847E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.87117046783515       5.898528225232236E-002 -0.107296538214279     
 -3.106254425842754E-012   7.87827385910304      -5.833898861945978E-002
  5.940488909649843E-012  4.873751403482340E-012   7.86392116102412     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.12491829252634        6.35015787208821        2.82709529533802     
   2.42562543775304        6.29858883757772        6.74404343813573     
   5.93634015836547        2.62102194292794        2.76891018157732     
   2.16360267369991        2.26673276110064        6.90091681892701     
   2.03095801750251        2.34280260524296        2.97291027432615     
   6.15858619291237        2.47491482758090        6.97881857672138     
   2.35295011324420        6.28963530030752        2.86486129254376     
   6.49220725898197        6.42810528663692        6.56883527236769     
   4.09032817503606        4.33669467211603       0.924342612017983     
  0.301603146736251        4.36845427355515        4.84479663522056     
  0.269729314158060        4.41326884411069        1.00371902575220     
   4.16221746304225        4.36148961003377        4.86808038083336     
   4.16649927776611       0.406811848395120       0.971831465296863     
  0.204325250805961       0.388868720257943        4.89893736824004     
  0.144259282931770       0.420517887072141        1.04988749003887     
   4.20262781220614       0.513979801652848        4.86498262129993     
   4.27326686590644        4.50088613720930        2.82219816473124     
  0.549427598047062        4.75848992374763        6.92837761355899     
  9.728277573357123E-002   4.11457756571894        2.93999682177134     
   3.96643901580089        4.32103959272704        6.79595985013375     
   6.12205686306331        4.53063026013844       0.729769451803117     
   2.21643561219632        4.61688601692219        4.69576400220447     
   2.22329393053316        4.31873860899970        1.21556026462058     
   6.13757335398327        4.20899985619479        5.05575514301011     
  5.379096957571761E-002  0.812804292336037        2.95455768959084     
   3.98966223839653       0.482017799551334        6.85116188961114     
   4.55669046840461       0.298214694015353        2.91656326545782     
  0.399087455094774       0.149129074107206        6.81769311931450     
   2.23619743377605       0.586396112162713        1.22374452284864     
   6.07021340101344       0.895590650442284        5.05204273040111     
   6.14635997501619       0.425949839775333       0.750467832442645     
   2.26920244813477       0.307996836174233        4.63408264282487     
  0.179750387552486        6.40041663314278        1.16028143614790     
   4.44519954013262        6.40042289213012        4.95001720692635     
  0.104934487517788        2.47393682604578       0.673683090207802     
   3.93944299653074        2.46684741489948        4.58006965724277     
   4.09918493150874        2.35477616774740        1.02379101286585     
  0.376312123587438        2.41055640728701        5.24621937719950     
  0.103159135062777        6.37928555426851        4.60021607355752     
   4.10273550539474        6.33377086244400       0.792680143101028     
==================================================
     Total energy (eV)
--------------------------------------------------
  -278.486504164677     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -1.921665848576046E-002 -0.319283310305282      -0.491716643849066     
 -0.155709637317930       0.525200531428196      -7.661647219962721E-002
  0.590206817014648      -0.796888017018053       0.684716695332251     
 -1.029164803887776E-002  0.229390492071143       0.290585513470059     
  0.208511655572936       0.261118196459246      -9.406142486927963E-002
 -0.582137072876082       0.187044549714578       -1.02459839021198     
 -0.174445193007702       0.490223973040966      -0.151379884458041     
  -1.23675289274357      -0.519059811587545       0.880981496210645     
   1.70666521117682       0.974364399078411       -1.33981084273110     
 -0.986370690230086      -0.330952046525892        1.90914400506584     
 -0.668902159197473       0.125861040441458      -0.952226694087126     
  0.632796564262623       0.722617677194156      -0.503965098460274     
  0.264811215821911      -2.719642075956914E-002 -0.193475028385597     
  0.297918110494764        2.64670946239956      -0.230184547623593     
   2.19701672828229        1.00971162441817      -0.778905036607329     
  6.185673450888637E-002 -0.560544058317309       7.988248914675504E-002
  0.542777698506088       0.400081837007195        1.40383781561639     
 -0.402154020506172      -0.623491294295030      -0.765038718307985     
 -0.296658497961900      -8.573432226555083E-002 -0.122996308131330     
 -0.267058772578821      -0.785847705497514       0.317977606900523     
  6.887909040036416E-002 -0.250962686421652       7.298171852313583E-002
  0.157280246268392       4.520821551245088E-002 -0.141529360633854     
  -1.21426749042721      -9.078923677268218E-002  8.705022571486028E-002
  0.359378764198284       0.212307833948203      -0.319370696800487     
 -0.379913992899004      -0.267203870427208       0.118406952321271     
 -0.278283295666735       0.505524230811837      -7.726021083289000E-002
 -0.613767681874817       0.298188830051822      -9.780433799795181E-002
  0.493558910163913       0.214784736123165        1.14646015829226     
 -0.994942928920548      -0.577115164685926      -9.375567006746433E-002
   1.26806530934797      -0.846976791914156      -5.090930558073736E-002
  -1.05018195743256       3.831452105308746E-002 -0.483839781892985     
 -0.971695793052575      -0.287883744737023       4.810856296081312E-002
  0.449141434851045      -0.667602161775851       0.783126429947914     
  2.450045606417000E-003 -0.197075453774803      -0.149527681370471     
  0.816088167202299      -0.715910635250089       0.530371936050780     
 -0.148615560897750      -0.427082605981032       0.362459705047928     
  0.510319881427856       0.699886672952561       3.551709292696984E-002
  0.392675176427006       6.938145743188552E-002 -0.386292541858211     
 -0.262129655565944       -1.10259036768878      -0.406787771501123     
 -0.302093947305851      -0.175411137295761       0.187181993605135     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -5.17891006937229       -10.7806136333367       -15.2602668755794     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.50368004190681        7.31146148261200        16.8737566001721     
**************************************************
     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
--------------------------------------------------
  1.030225067324847E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.91247879683498      -9.904593274985708E-003  0.126400969558079     
 -2.953185486898259E-012   7.83044850089847       7.452488970708072E-002
  5.885393954130194E-012  5.016002995764875E-012   7.81629811625831     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.32134522962004        6.32327946125077        3.18063560927826     
   2.27188332900059        6.34985963704648        7.11409138457270     
   6.24413233976218        2.23276529551642        3.19330576472310     
   2.25263198770341        2.59878807130902        6.95805587617821     
   2.30659740680853        2.51699074508257        3.00386378471498     
   6.19221113779605        2.40714893280914        6.97825281324729     
   2.21719265011647        6.36691962815612        3.08481227288568     
   6.22333091889380        6.35352389613415        7.14944690192111     
   4.31043771794556        4.40149869193178        1.04668983368127     
  0.250585424589527        4.36663241725299        4.84905880318077     
  0.248937554220979        4.42090315082867       0.974774862495145     
   4.26001117169204        4.39190656572044        4.97945970983128     
   4.17945147357495       0.487910494425693        1.08478063148403     
  0.272658366897563       0.475015274157238        4.91801848748427     
  0.287123676389973       0.549251202519700        1.04412868492201     
   4.17084758721026       0.459191873496127        5.02314143146976     
   4.34515402413322        4.75004242370606        2.97330313139201     
  0.460935214046736        4.65144195062782        6.92040589959397     
  0.124647641152952        4.04959562612163        2.96943660811772     
   4.20611894682835        4.15486829133248        6.95290148755447     
   6.25833300510152        4.33474472315489       0.729552810085256     
   2.26481661321987        4.38677368402263        4.93720717360087     
   2.28728412082232        4.30922157662652        1.18357239610526     
   6.25524019897107        4.23506336752615        5.20262881275218     
  0.221753655373751       0.855002394028756        2.95232509513454     
   4.12353324152016       0.636604047745177        6.95944986700388     
   4.33241149767474       0.237037860363487        3.10524087705277     
  0.138642256938780       4.870760614207453E-002   6.84242683145515     
   2.27119648420643       0.497975891927016        1.10235069711372     
   6.17243965236048       0.393751561861699        5.05234755915032     
   6.25301613100290       0.212452598233811        1.10538704046869     
   2.29762938476384       0.166928187354699        5.18806819334562     
  0.413505948716593        6.42009544849600        1.43358831914507     
   4.31173131264759        6.29106482697510        5.29645730727368     
  0.283198165376860        2.53095015960049       0.654741933115552     
   4.15938202114119        2.39506186155178        4.79639346676729     
   4.29502510566059        2.44161714104585        1.42328822384707     
  0.285614358787426        2.45108515040904        5.17804576128646     
  0.220652477985068        6.39117019536627        4.66695631545210     
   4.15153336335564        6.37941770438591       0.778728839420392     
==================================================
     Total energy (eV)
--------------------------------------------------
  -278.463593871013     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.701741268516837       0.312359680129023      -0.153574078128526     
 -0.270274132062984       6.149493923363132E-002 -0.626627374456546     
 -0.905004818743756       0.673099804977897      -0.216104285249159     
  3.241000152434731E-003 -0.364568344059064      -0.356963503042672     
 -0.175820571630252       6.497434538814862E-003  4.927886373824257E-003
 -3.499098827252701E-002 -0.380836094693841      -0.127633599904280     
  0.730548884516916      -0.145493485496268       0.134286059751637     
 -0.268517955538045      -2.579205889878541E-002  -1.08876345083307     
 -0.893672636442411       0.255779040572896       0.828251581626291     
  0.833502837639180       0.978786388556080        2.16711625448521     
  0.915732701861663       0.345605386549782        1.19391299926042     
  5.098695423236188E-002  8.626672307872937E-002  1.706862158130819E-002
   1.76519240119927      -0.416710011886188       0.506742263931427     
  0.174416753465853      -0.387394515608055       0.866701158884812     
 -0.297169556918944      -0.800992078198334       -1.47139665153843     
   1.15390098187584       -1.11150342693029       0.147093542947452     
  0.220360922168175      -0.311543070652720       0.724685786230104     
  9.382624342520501E-002  0.347714547020331       -1.23674246813772     
 -0.109264578428611       0.167272590419541      -0.892835774335085     
 -0.412521009912824      -0.470151111590752      -0.456072919322168     
 -0.424527055371082       0.360371924306093        1.01907511673996     
 -2.085346318877502E-002  7.851554434416456E-002 -0.556548086325063     
 -8.707348538864997E-002  0.121202504840961       0.101163802771882     
 -0.825146566809945       0.170255529089106      -0.342323962713069     
  0.854974976096518      -0.196040583564464       0.493351144086912     
  0.365603986099945       0.940327178084104       0.343323670395346     
 -0.492622624731608      -0.125191680720828      -0.974386260383882     
  0.863855333048913        1.09335346361580       0.626131222434366     
 -0.684598642083407       0.461431391296029       0.222355830931505     
  0.420460731301401       0.621719157034407      -0.130742482553431     
 -0.770122600240848       0.885064438516694       0.296116088412232     
  -1.58515436658210       0.912045981190751       -1.07916791512327     
 -0.296140191440153      -0.811615952128577      -0.275298474409660     
  0.150410564069040       0.376147751217622       0.136026389299937     
 -0.275690416116060       -1.46658063789048       0.104784946728081     
 -0.107441044135209       0.301519905176289      -0.271438154013070     
  0.326016925818753      -8.615174284582169E-002 -0.218644019748323     
  0.334168485959711      -0.853303702047450       0.326401389744226     
  7.933792765664481E-002  -1.04814327478333      -0.366411179362315     
  0.296652620074220      -0.549558802169757       0.584363811952933     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.171348067742781       -8.25711738834661        1.09120205924042     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.69159538876272       -7.25037819872361       -6.59748731347468     
**************************************************
     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
--------------------------------------------------
  1.030225067324847E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.90894048755680      -1.357042137076176E-002  0.129698820043966     
 -2.953680601416038E-012   7.82878376716624       7.340988379928344E-002
  5.884338741662328E-012  5.027966568364019E-012   7.82630797467805     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.31220730486244        6.32825555433457        3.20002204836874     
   2.27307387664078        6.36110934257574        7.14245617652356     
   6.24294074312220        2.24264555322857        3.18432101857079     
   2.25411231574520        2.59993663387449        6.95154077038197     
   2.30489237979453        2.52033264660081        3.00046576663975     
   6.19494834744563        2.40686539641999        6.99858737011066     
   2.21935038625760        6.36434495768212        3.08974638134296     
   6.22514606916300        6.34886885407849        7.14140562113384     
   4.30832916055200        4.39049843935369        1.04092125663196     
  0.259414133863484        4.36825643654340        4.84137077635591     
  0.243314683369373        4.42356796316550       0.977511453878414     
   4.27464678566473        4.39233830886204        5.00387220507817     
   4.18505684425062       0.488389386821188        1.07636714572196     
  0.269247699038050       0.470148888422418        4.93140164077926     
  0.276786658843718       0.543903440790023        1.03740069662096     
   4.17348197908470       0.471650741054867        5.04950893300150     
   4.37435686287799        4.76350477598487        3.03065225926946     
  0.480382189358697        4.67366837262337        6.91713671988257     
  9.590482805509185E-002   4.00834595699961        2.97968979172328     
   4.19610281405859        4.11812087848054        6.95932544967751     
   6.27737686260144        4.33080169232403       0.745855853583624     
   2.24074686817829        4.37178832094152        4.95879172406661     
   2.26120958324285        4.27774784011326        1.14325453173789     
   6.25468503947080        4.22585587860754        5.21101758041867     
  0.242146873946633       0.859072980061203        2.97187828491376     
   4.07094835121996       0.622908436453788        6.97158000243813     
   4.30292768337686       0.191547751065680        3.08967191089585     
  0.143440410160964       6.369343148188136E-002   6.84929418652218     
   2.26132483778165       0.528889545987537        1.08441393269269     
   6.13348952526288       0.392774011976549        5.05769147427347     
   6.25688509478786       0.195246619578133        1.13035813397417     
   2.29514365300392       0.176323134042675        5.20322768083102     
  0.462536927264134        6.44222313668101        1.43067853281675     
   4.28279119698083        6.29657503301827        5.27622925695431     
  0.263854902830209        2.52454637663880       0.656814972149853     
   4.17630786611892        2.42797850610438        4.82113853623193     
   4.27724351203112        2.46785450602308        1.43242209852575     
  0.300680061714087        2.44486331961826        5.23044246476792     
  0.229978524695874        6.36907507867897        4.64934556787143     
   4.13343713526596        6.38258140961643       0.794125741467849     
==================================================
     Total energy (eV)
--------------------------------------------------
  -278.416168297754     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.714951030486572       0.331144250269426      -0.276021528523647     
 -0.341320993554529       6.858677057026273E-002 -0.732140999507737     
 -0.914988003901155       0.495327217909162      -0.153738414873831     
 -0.213689848972506      -0.434875197507009      -0.244545449523984     
 -0.174662779306212      -8.677438383258868E-002  4.327092383233570E-002
  1.547030488396081E-002 -0.351485835607807      -0.214677722725033     
  0.936238022815166      -3.773884991123146E-002  0.220365428744438     
 -0.276946583809518      -8.217003172329465E-002 -0.930794451765669     
 -0.844737483712762       0.664668972042579        1.27715194328282     
  0.648087863098061       0.644000736987236        2.53338476626149     
   1.34228976315780       0.216145101507906       0.868487045900536     
 -0.379102573502270       0.253820743929010      -0.197580714228902     
   1.31846744582321      -0.292316208424759       0.862787770184267     
  0.285877269049951      -0.284431362982075       0.719606546134274     
  0.145865469512695      -0.421216878093179       -1.05614012063759     
  0.695097675427819       -1.06844503553993      -0.615012435350219     
  1.045832176299167E-002 -0.534864156454010      -0.167199209281044     
 -0.158004255200025       0.283208218932729      -0.847770106240315     
  8.031806975140218E-002  0.395907128139673       -1.14411192582980     
 -0.203104201398276      -0.208496060716805      -0.142557512619715     
  -1.10814082843686       0.470116500357846       0.844044298906829     
  0.497556678379532       0.109731993650652      -0.695986775393911     
  0.320351799595229       0.230688911575082       0.369414753724750     
 -0.729561994144583       0.243204595036493      -0.216445816482893     
  0.691594777474312      -0.196057303089547       0.204608527404967     
  0.609760350366090       0.988950804112843       0.269429839542083     
 -0.438062436869810       0.234144999071746      -0.482039374324026     
  0.621579744886515       0.888195959816432       0.690541284028896     
 -0.443254411503521       0.491251622570859       0.241640033666831     
   1.06637173197660       0.565737014553430      -6.629668223881553E-002
 -0.937536415608264       0.833609757803298       0.137986832453482     
  -1.75085903092922       0.902638091758965       -1.12433307813881     
 -0.553324570865035       -1.25324536489767      -0.287058076365128     
  0.254836688278649       0.294637459189799       0.445020756998180     
 -0.319797793900304       -1.26135077856378       8.378446189056037E-002
 -0.135377731375776      -0.297518916958616      -0.389628516493642     
  0.484010096629422      -0.625443758437514      -0.216954127903454     
  0.182290150076249      -0.700918178313413       0.125060831779389     
 -1.038546355753913E-002 -0.750051159894518      -0.246747384764636     
  0.439433099604976      -0.723375257111534       0.510350501655513     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   3.89577332832418       -9.36866842941725       -6.78360288397652     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.77175238660735       -8.28285969617667       -4.71420643761430     
**************************************************
     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
--------------------------------------------------
  1.030225067324847E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.78935697559190      -8.499037517870935E-002 -0.278242685135654     
 -3.168542395812519E-012   7.89066501580777      -8.240369430639458E-002
  6.101071599714326E-012  4.868404140221717E-012   7.90872030491132     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.33667136912240        6.68163424908993        2.75531043300949     
   2.16613574123520        6.57271868168604        6.84070336560818     
   6.11908833816491        2.51641813417293        2.72211513210747     
   2.29576781701364        2.55504618831054        6.95410849929623     
   2.36851089982773        2.67435658681912        2.90921424855456     
   6.05099586711320        2.64702992712171        6.80831710116971     
   2.27694397276145        6.62269239870950        2.59803760254039     
   5.98972798572910        6.62859403986937        6.75886399249387     
   4.17698275207669        4.60985727742627       0.820560124283100     
  0.240869912268986        4.68700322749169        4.91314820899708     
  0.294158952742764        4.60832148484033       0.949823577006170     
   4.16215794048653        4.58920413647705        4.74732585470180     
   4.14615654546558       0.721210664042469       0.849221709275242     
  0.276444289250122       0.697189432303648        4.97639959405741     
  0.297769214577175       0.607287506949364       0.971508482775041     
   4.21410241864471       0.687374136697679        4.94684990709535     
   3.95516349244111        4.79694121128268        2.75757577474807     
   7.70850125184804        4.79747901703492        6.60497883860477     
  0.541939968512492        4.33416649119967        2.93766902307080     
   4.39647580154710        4.49844561413384        6.69843832044665     
   6.16731689435195        4.42638402198608        1.06729374821205     
   2.20031490582370        4.34647923726453        5.03320861734187     
   2.21581142892303        4.64075747523019       0.473352521946237     
   6.07448999999617        4.82156188177722        4.38820589767980     
  0.421678438472022       0.782946344632238        2.94783462872763     
   4.41625728946808       0.946202330356746        6.84102804714886     
   4.16750071691416       0.455660961411212        2.87291629781179     
  0.120996100971891       0.344908350862653        6.88151371923970     
   2.26416363874645       0.427266730819933       0.755872477236153     
   6.12395789497575       0.307984449583332        4.78805045880995     
   6.11295459331440       0.812368105808682       0.932955079984107     
   2.11071742399826        1.03923636334312        4.81687938708315     
  0.108957390983838        6.62891705396868        1.04349935011461     
   4.02149038266695        6.66835166253925        5.14285073845871     
  0.333152127473037        2.62343560798673       0.676671438426089     
   4.45059490981522        2.61256011584368        4.56471699855934     
   3.99529663281344        2.73489227135402        1.17855916138828     
   7.77298222218195        2.56099212688956        4.97557261911082     
  0.559498223206347        6.67315128735584        4.69440882153718     
   4.21696382906685        6.59960990264428       0.525405431774966     
==================================================
     Total energy (eV)
--------------------------------------------------
  -278.337396935076     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.00444017421100      -0.415057914817596      -0.482309385563308     
 -0.173347556438352      -0.508165427359315      -0.802777450648904     
  0.539600928255012       0.425796504019064       0.402041550443110     
 -0.576807374290348       0.517613627669420      -0.574428672582687     
 -0.740539636578432      -0.274308552309438       0.606640040529863     
   1.19705735777372       0.495194772795495      -0.195022926302117     
  6.859943502041112E-002  9.092747136370884E-002  0.925444231472079     
  0.198369713576491      -0.459716638268507      -0.346184268413011     
  0.482398539334129        1.00605184431609      -0.459777561348919     
  0.164247754397867       -1.10480331634769       0.300796502956370     
 -0.598584191246164      -0.281592643901907      -0.355753389469312     
  0.123954472894418       0.920404700592103       0.214893726111259     
   1.45806226618550      -0.926141160356377        1.47906629414244     
 -0.704438564250312       0.678883232200245       9.836555704267082E-002
 -0.623020521094382        2.51319201871381      -0.389999800815275     
  -1.06770424338766      -0.424971992797685       -2.61421681834681     
 -0.461662377781693       0.341244233809977       0.522562441815674     
  0.328036942128983      -1.948618854648419E-002 -0.145286031664838     
 -9.245853697115052E-002  0.519642414428054      -0.119464391307661     
  0.122638936733573      -0.583812471444023       0.574000959449754     
 -0.501529211944177       0.161694643849889      -0.196912495528571     
  8.825454065651488E-002  5.120883013012421E-002  0.319406021853966     
 -0.116458719439704       0.356551176896211       0.551198655082157     
  0.600754240433073       7.800710093691347E-002  7.903630173278579E-002
 -0.287621699301220       0.321379799816646      -2.576530319775273E-002
 -0.967708780852884       0.114997561846232       0.106197325582119     
 -0.217367753645962      -5.753360723360586E-002  4.824198914921635E-002
  0.780817989969084       0.464663302690678       0.786297251646331     
  -1.17823395323080       0.475654877420642      -4.658446124463664E-002
 -0.149083880059308       0.250147875680750      -0.410792273504759     
  0.346043883815151      -0.228999227227847      -8.706267820297539E-002
   2.58091464707298      -6.745472439892576E-002   1.02005484941860     
  0.232997862323669       -1.52723656190061       0.569663309186294     
 -0.665773750487711      -0.859565150513526      -0.428551941651585     
  0.526222390093744      -0.161715956608990       0.158350059904504     
 -0.215662461878196       0.433352231760493       0.244778383846981     
  0.337075843283411       -1.54335701083647      -0.895474146195044     
 -0.146624599108913       0.478936066291547      -0.394604359908524     
  0.261153703677819       -1.23590931904699      -0.497325886844094     
  5.385100875345596E-002 -6.863884632055992E-003  0.458525510660855     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   10.7309727259324       -21.9987354430884       -24.6040059769323     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   12.8554511613201        4.98464241954329        19.1756800634687     
**************************************************
     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
--------------------------------------------------
  1.034896696961090E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.86571521613820      -5.831526152293811E-002 -0.137258661392562     
 -3.089573455450199E-012   7.79703528145795      -2.342724699908535E-002
  5.640417345430860E-012  5.794766439472516E-012   7.90702287302201     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.94198882477044        6.85267379334561        3.01157692357087     
   1.99611417315054        6.84605084941277        7.24690938656595     
   6.04902631000326        2.85879341074320        2.95119725357389     
   2.07694862289052        2.74533736940418        7.08118713337084     
   2.19532252287278        2.88531324848471        3.15100517054739     
   6.00763562958568        2.74452729282041        6.86722951055165     
   1.99981486117190        6.81973864067566        3.30851737542641     
   5.94008122981831        6.69733588620222        7.09120111637002     
   3.97474703472002        4.75517845542026        1.11285452330807     
  6.579461641489756E-002   4.83355005778789        5.21620055233739     
  9.278895752198867E-002   4.80673507681986        1.18643215011119     
   3.95856953990210        4.78087594590532        5.08909271200674     
   4.02072861383280       0.884432607791799        1.12458512789510     
  9.069785360657046E-002  0.883243191454855        5.23457088712828     
  0.104692261622106       0.928051096503300        1.30463806698898     
   4.03084554216702       0.865600437237011        5.14308720856242     
   3.62127567188110        4.86054062421475        3.07611896352150     
   7.66774886175123        5.09886442793256        6.92249031971888     
  0.108073870922759        4.46877436619911        3.14789670849993     
   4.37314183183008        4.67747188895368        6.99825912863930     
   5.98790082536840        5.03230249684131        1.23301565975382     
   1.94662779232781        4.77814555343540        5.39751639451757     
   2.02998967102093        4.51704391922328       0.761703628874357     
   5.95280149311146        4.93134604517709        4.95478828405701     
  0.246324111372795        1.16491490020376        3.24356345520053     
   4.19092673751277       0.950194823779257        7.10339922264606     
   3.94224105827310       0.789458962884301        3.13395294629042     
   7.86303693360712       0.526271912381672        7.14446488897456     
   2.05955243020574        1.19131252944029        1.08116930761977     
   6.00554524381022       0.918324730590042        4.80865031814474     
   5.99807965187288       0.732976728965801        1.21264304960528     
   2.05470491141433       0.870000929581078        5.40378009229228     
  0.424540575957939        6.77477316288445        1.46526146232257     
   3.77268570640226        6.78493739702669        5.25540227040737     
  7.086551603490474E-003   2.88704382557758       0.694891632010197     
   4.07456526545950        2.82657731593116        4.94563749100228     
   4.26082597848417        2.82470507792827        1.13754870384708     
  4.354561563467493E-002   2.84791644392275        5.54650883503221     
  0.149306760628567        6.75135592884964        5.08605959064388     
   3.70631921062287        6.68408996818390        1.15745520410713     
==================================================
     Total energy (eV)
--------------------------------------------------
  -278.605771340939     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -7.718423887269492E-002 -0.588925578600001       0.497095088457207     
 -0.144291318647247      -0.584791242153193      -0.418099812753359     
 -0.225062391858972      -0.117692130043227       0.478111122226460     
  4.908414924087358E-002  0.254443585696036      -0.290874870559993     
 -0.407046133549011      -0.421436635397725      -0.114200365815515     
 -0.382389012920901       0.360640236081681       0.477859936925796     
  0.521717231695042      -2.715013869251375E-002  3.944928792723218E-002
 -0.511079719853249       0.103823124975668      -0.214026704767744     
  0.146815927971165       0.216102918269537      -0.752403169952851     
  -1.01007196009081      -0.913226356029466      -0.818141351369280     
  1.991035870976227E-002 -5.816383535195788E-002  -1.01891889473913     
  0.374167865356941       0.699339640425344       0.192268947983919     
 -0.273676645867619      -0.276830925241921        1.04078534970016     
 -2.961819781716978E-002  0.864516918385785       0.311317019170940     
  0.278694216722875       0.430362766771788       -1.44917769643633     
 -0.167895187809533       0.580191290457923      -0.733205135452719     
  0.461120020619105       5.470374047566655E-002  0.399565994194309     
  0.575632567047359      -0.435190976963114        1.85478431930592     
  0.757211470747210       0.151414089742680       0.352203472674666     
 -0.726248881034205       2.528243410015366E-002  0.822215822352056     
 -6.350106046297478E-002  3.716144341531784E-002  0.418309390063952     
   1.52835574490308      -0.280855536556512      -0.110495180297322     
  0.147132006040303       0.685098130837638       0.856908416990332     
 -0.450331049819268      -9.596702067892963E-002  -1.04209085667512     
  2.207195572752445E-002  0.144689588493386       0.327490824990096     
  0.112136676243569      -8.298698194681908E-003 -0.397279913680298     
 -0.393646575111323      -4.551337675643934E-002 -6.265890991371743E-002
 -0.237994884339008       0.124779394654735       -1.05993798324830     
  0.237234015812120      -0.229458546374691       0.241731462868072     
 -0.151692737585938      -0.325463100216663       0.479347529454508     
  0.120012154213485      -0.273158846453680       0.298330842168046     
 -4.008999979994812E-002  0.364325277626389      -0.328605581341556     
 -0.503335046018666      -0.369494204639224       0.227407960880782     
  0.573161781557688       -1.44006325045324      -2.960215251436284E-002
 -0.637313186109621      -0.191273451486051        1.32681689808253     
 -5.199006429151972E-002  0.256149282890239      -9.393764165316405E-002
  0.163911293495533       0.202374332236165       0.337549461940621     
  0.181232930878675       0.213258433365142      -0.590627365837019     
 -8.865812805194317E-002  0.276029328810327       -1.15008067188333     
  0.303885594143493       0.643677476394882      -0.301652257985868     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -9.48643928100857        11.9214440999187       -28.0611776092967     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.36824798046908        4.62236470551993        14.9039963918568     
**************************************************
     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
--------------------------------------------------
  1.034896696961090E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.92387026295199      -2.001801173225278E-002  1.920508200714835E-002
 -3.098025909475397E-012   7.78011635677383      -2.661361712022436E-002
  5.502924770260474E-012  5.812184217200166E-012   7.84345845149457     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.80137733780255        6.99950356041969        3.40344767800434     
   1.80606778149593        6.83357482911006        7.45996183345838     
   5.91002071567088        2.89907815662677        3.33699225520828     
   1.89309083170070        2.99428933935500        7.24692898241964     
   1.82336631311388        2.93770689703326        3.36588179129065     
   5.78389060286948        3.05165091478700        7.35288835814575     
   1.95355304774638        6.90205605435685        3.46474681309730     
   5.69638919404997        7.01650267616684        7.29075652143780     
   3.93251513344770        4.90941495996283        1.49405583363944     
   7.82412856525784        4.95046358146189        5.39446061543613     
   7.82824657735095        4.87443984398651        1.47567226723568     
   3.92276509590452        4.87527318447088        5.40669361549979     
   3.85529958784078        1.11820819434675        1.48496462505736     
   7.77671879138222        1.01423970448936        5.43978339614569     
   7.81484781720161        1.05273823087060        1.45378021882187     
   3.76202887736620       0.940641637795809        5.38922312425465     
   3.84557688345038        5.20870845694381        3.42523637561215     
   7.86578379932603        5.37856305121800        7.37546739403745     
   7.84869783022110        4.38092681731837        3.41791526052738     
   3.87391837614033        4.72248515983269        7.38266940241727     
   5.86568136091005        5.20247966050231        1.36525230794710     
   1.89181412360366        4.99806659406091        5.66846663401352     
   1.88625209491511        4.79689117419288        1.32385181855689     
   5.83919123582006        4.68327282988504        5.20022647457444     
   7.91454078622420        1.23185092706124        3.48053649836113     
   3.89312591281899        1.34129058468731        7.37052041067159     
   3.76010514068393       0.699889904307326        3.40757591491170     
   7.63238293611428       0.655698322821804        7.38132485773219     
   1.86906703999754        1.40001560053642        1.45510540866253     
   5.83016002748259        1.03906254658196        5.31447781874039     
   5.81021028093373       0.921797044781505        1.73265320866124     
   1.85385613763622        1.09456601093645        5.62656660178212     
  0.108244794731390        6.86716450599823        1.95695239156415     
   3.98434408754999        6.78859654883704        5.53010392709717     
   7.63588909030585        2.94243494287976        1.16305476429148     
   3.76690218946964        2.89856169127752        5.16110617860121     
   4.18599534095546        2.99420629894270        1.66900907173481     
   7.84718198084581        2.86858640967501        5.92256419002481     
   7.69182687382121        6.86631698560474        5.08247375162316     
   3.62753547177855        6.90659947790304        1.35884202335255     
==================================================
     Total energy (eV)
--------------------------------------------------
  -278.520653817261     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.185883746483602      -0.892700943569769       8.273364797477716E-002
  0.464081959290553       0.228337768640527      -7.273978290214014E-002
 -8.417384109855701E-002  5.747722802545201E-002   1.01350862981974     
  0.334416411222446       0.360338325291719       0.573774362916696     
  0.736712733030011       0.233827487343053       0.395112582667188     
  4.129448784788176E-002 -0.142905879659980      -0.454684591483153     
 -0.309069510911058      -0.501354248694697       9.306874011328937E-002
  0.147992245616185      -0.665173895662117       0.541007872642157     
  -1.13444913567632        1.13867238456532      -0.222634300609967     
 -9.712300926925319E-002  -1.17880367792526       0.452650249547909     
  0.304316069128422        1.26200261637578      -4.234979919904053E-002
  -1.17365837047570      -0.437869043851642      -0.621063010097115     
 -0.595811347624420       -1.57907402604869      -7.294400491123106E-002
  0.345772654776303      -0.412942185848912       5.633350531750828E-002
  9.425583647066622E-002  -1.22360729637213        1.14442229866282     
   1.57884417975600        1.55842926633338       0.105985744574515     
 -0.171580315067249      -0.492172148641357       0.267295597502802     
  -1.15587948193446      -0.638031797716522      -0.136149783473855     
  0.210453140406124       0.889222224474803       0.415788037025414     
  0.499850085488703      -0.117682999859324      -0.361653383917521     
  0.207274000247464      -0.168880422024158       0.373566361911827     
 -0.140282408991997       0.139129920899476       -1.03051367459357     
  0.151734779913759      -0.479089810932902       0.585055308423938     
  0.744311848901659       0.295673286744660       0.556491975572805     
  0.110907344015054       0.615088039809113      -0.115705365889486     
  0.415221463048823      -0.491060173989069      -5.587835199148175E-002
 -0.179108732725011       0.786582547750085       0.786098096652107     
  0.347223129942146       2.073364688410766E-002  0.344721282990060     
  9.849521266597340E-002 -0.440029610338571      -0.460668029536673     
 -0.668560490991484       0.161078006686464      -9.486033108421765E-002
  0.521975571932711      -0.178640616093963      -0.938591813738169     
 -0.656351749541488      -0.897829137079370      -0.398978390179125     
 -0.347141708012293      -8.746668439288814E-002  -1.07199582692563     
 -0.196982242149581       0.483028227077174       0.430369355097101     
 -0.255597402786087       0.599735416395419      -0.201215006920347     
 -0.157340473945839       0.460362838703768      -0.360723221250918     
 -0.319751004096390       0.611655467975991       0.127144825668058     
 -0.285998836460082        1.58124419945183      -0.764855399123906     
  0.286877541835381      -0.479459646779041      -0.147380475355847     
  9.570557591047656E-002  2.197817359754728E-002 -0.716109913795771     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -7.97691253205547        11.7860933518014       -13.2720999669448     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.25835102307298        4.73295186695296        9.46695734461818     
**************************************************
     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
--------------------------------------------------
  1.034896696961090E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.92669820000464      -1.569031778425435E-002  1.265890481832622E-002
 -3.089668349099627E-012   7.77852032141971      -1.560066370848894E-002
  5.499819770473649E-012  5.800634933105768E-012   7.83843766737785     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.80125244470804        7.01036302301492        3.41784043152302     
   1.79240403973654        6.84853710029972        7.45222809610258     
   5.91829938228594        2.89287157963904        3.34267079831003     
   1.88928934823933        2.99633760458228        7.25477852908474     
   1.83382000012295        2.93801581301006        3.36519991573674     
   5.77801061794432        3.06399488054563        7.35666083197897     
   1.95437686167661        6.90611108812435        3.46094799852522     
   5.69823775623046        7.02473259119800        7.28922369449322     
   3.92001911509420        4.90872036731817        1.48698468639466     
   7.81270800215070        4.94468476097699        5.39894763864787     
   7.82161367454565        4.88421200383371        1.47760032879908     
   3.92420000626881        4.87811113115254        5.40539373944448     
   3.86000275553622        1.11589087277777        1.48511404036213     
   7.76822539529609        1.03166190851176        5.42363728547648     
   7.80551867238132        1.04894184473551        1.46614062092507     
   3.74982085299159       0.944355859245285        5.38391341320543     
   3.87946421417130        5.20959754808375        3.40633923968836     
   7.85175187039080        5.35620892420612        7.37868769883248     
   7.84344892945155        4.36108827535367        3.41159458057108     
   3.88311659413272        4.72128817881463        7.38340532890675     
   5.87714787843843        5.23222542687056        1.35383226470371     
   1.90400984693724        5.00352598728830        5.67137585421514     
   1.90980279267054        4.79636898495755        1.31534758046001     
   5.83302530118901        4.66700177767558        5.21974041718283     
  1.282222115056565E-002   1.26060760232384        3.45965011075879     
   3.89980849332188        1.32199449953869        7.39417412241825     
   3.73133172909134       0.674226542758112        3.40793873639507     
   7.60573495392205       0.655939012578855        7.35729382165156     
   1.90215295201310        1.40224794290978        1.45049420899282     
   5.84751968912392        1.02456022798549        5.35579973478840     
   5.80668840486978       0.924376924416539        1.69339723443898     
   1.83871652044613        1.08509964298232        5.64999777516960     
  0.113010147747954        6.86482845494495        1.97765968339735     
   3.99185731994255        6.78532306436336        5.55914143685018     
   7.64435611924531        2.95070487732155        1.19221637418730     
   3.77829894397614        2.89113629351671        5.16078560322423     
   4.17412824852036        3.04286940740380        1.67881305699949     
   7.86778019483832        2.87354355075681        5.95548474980746     
   7.74005340551793        6.90328411400533        5.08822123465242     
   3.63556293844007        6.93088141991802        1.34763223809233     
==================================================
     Total energy (eV)
--------------------------------------------------
  -278.389192361723     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.204965385474057      -0.947173367374868       3.784794742499987E-002
  0.381556285415152       0.165959963009317      -8.813621028804124E-002
 -0.185319845272816       0.132407966516215       0.912655869570033     
  0.458313012204070       0.355291446756268       0.633673121335486     
  0.709255324599568       0.273430105118142       0.344695687300267     
  0.158763473947972      -0.251860117657862      -0.388969277766141     
 -0.359122440694460      -0.676144552083118       0.207809522123067     
  9.206156281171342E-002 -0.715232923244876       0.623698982750881     
 -0.721104720170664        1.86205416051728      -0.225035292129065     
  0.236629446014417      -0.875710459908993       0.419903354574519     
  0.482190711762881        1.10800247761731      -7.329406911789260E-003
  -1.36121793636210      -0.486519537435843      -0.576156096308651     
 -0.638735494913498       -1.06049675347077      -6.428652030155815E-003
  0.764147175273015      -0.426744887725356       0.437931548319212     
  0.453903290716751      -0.966718484680480       0.564933951061933     
   1.58075993875194        1.29508334750937       0.440901446903167     
 -0.250642251432839      -0.375528648455611       0.615875812221211     
 -0.946698256730150      -0.459578385767128      -0.206304164140953     
  0.219959099956482        1.04135440611583       0.587178816921010     
  0.469282406367678      -0.145677587367275      -0.574035737424277     
 -9.307641168184921E-002 -0.274142889487629       0.464482998792128     
 -0.339796301616166       9.663767256503124E-002  -1.06737176257384     
 -0.184057924543053      -0.402699633534338       0.664455701262781     
  0.959345518850012       0.343971269772546       0.457253748545268     
 -2.635390529867514E-002  0.600054616309581      -3.392044306141939E-002
  0.393325489187184      -0.286917509516474      -0.531239869584635     
  0.141717975029603        1.02291587308314       0.787624777508267     
  0.566855639761865       0.125559997287521       0.717638183746491     
 -0.472168316393423      -0.436379967932868      -0.376447775537139     
  -1.13742094492720       0.271397076051205      -0.424782068161595     
  0.606986348272526      -0.163857275985144      -0.547292259504578     
 -0.380017830262313      -0.803573260592298      -0.456698024537075     
 -0.442427434100755      -8.231842669513607E-002  -1.14067248075720     
 -0.245297315106858       0.666253347189883       0.226267267676238     
 -0.307199396018365       0.408847779088257      -0.337549032092944     
 -0.180025974496339       0.424257724164700      -0.376534612297799     
 -0.169261651657106      -0.607404411273196       0.202473093016821     
 -0.553498193007481        1.65252424765957       -1.04187144903195     
  0.106422155897167       -1.14902900023495      -0.250425042244461     
  2.766846896227195E-002 -0.267026473734237      -0.689431280416472     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -5.35375063283163        13.1360038321734       -9.77139999126432     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.00261213530417        3.25941120182718        10.0244697133531     
**************************************************
     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
--------------------------------------------------
  1.034896696961090E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.92875559994074      -1.037117424857065E-002  7.353223018420414E-003
 -3.081201506604955E-012   7.77770791041720      -4.677620661222756E-003
  5.496746847966557E-012  5.798326784140403E-012   7.83367662062009     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.80118743708008        7.02129565608708        3.43384278684637     
   1.77914184836289        6.86396145525219        7.44368483732138     
   5.92613181742758        2.88716855860313        3.35183869314736     
   1.88712291828224        2.99944248131904        7.26426146454714     
   1.84480126111077        2.94052028158305        3.36622013365720     
   5.77140769941624        3.07635317332179        7.36019504290320     
   1.95453254776811        6.90929715125013        3.45809452222807     
   5.69911751908670        7.03326950307989        7.28969634111557     
   3.90638625775122        4.91429766823723        1.48102965628123     
   7.80201955018253        4.93814969004405        5.40527875667753     
   7.81495840981406        4.89890175312513        1.48117670000510     
   3.92312456794414        4.88048162380417        5.40401577031186     
   3.86478556280712        1.11170558812617        1.48594251198001     
   7.76097402856433        1.04917359529988        5.41106382438914     
   7.79715638485097        1.04341184560980        1.48118850896444     
   3.74100519935555       0.950629398439326        5.38115273511810     
   3.91019629619160        5.20344877042979        3.39717505471621     
   7.81905708918974        5.32650062612737        7.38405514168245     
   7.84082872815767        4.36044760262942        3.41233841350913     
   3.90054033664586        4.71817033289475        7.37361515358894     
   5.88581447783114        5.25942134419422        1.35072970800053     
   1.91307105892695        5.01047304234942        5.66006778426932     
   1.93289373521501        4.79166032516481        1.31772617216969     
   5.83842351724546        4.65536081060298        5.24800070581400     
  3.571291866161531E-002   1.27961836061301        3.45535537457373     
   3.91419822693468        1.30013863675642        7.41014505295049     
   3.70347457278071       0.666802795725313        3.41879088964855     
   7.58744964418024       0.660586766441452        7.34405845270098     
   1.93038310172885        1.39946064400964        1.43969649640551     
   5.84766021832805        1.01113739050269        5.38979044430354     
   5.81301680606927       0.923695440839408        1.64760587946877     
   1.81874692829595        1.06326076408163        5.66876165280288     
  0.108274575496490        6.86119821881339        1.97949448664236     
   3.99423676900998        6.79204005536804        5.59410770249013     
   7.64799481359525        2.96360291435208        1.21556733744100     
   3.78533034128315        2.89454914971603        5.15580684658322     
   4.16048820783075        3.08305699241223        1.69115337536974     
   7.87978420477989        2.90412420264776        5.97118998227587     
   7.78793182005347        6.92666836836460        5.09105997275584     
   3.64128932662144        6.95127794016437        1.32596108857679     
==================================================
     Total energy (eV)
--------------------------------------------------
  -278.361313700982     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.193426338075333      -0.990819709895403      -1.070673052473860E-002
  0.264213057099108       6.751422734931060E-002 -0.125675188617699     
 -0.272525324293317       0.242892482802715       0.792686529903172     
  0.520362457728991       0.310275010816657       0.624854614579173     
  0.685648619495286       0.322679879295794       0.269715934292324     
  0.289507063617382      -0.358740248539021      -0.310896468571696     
 -0.438034284325587      -0.822852371082868       0.281749960423881     
  5.959639149371983E-002 -0.772934413413054       0.712478429113725     
 -0.281934237167341        2.37370377315407      -0.250766925561001     
  0.550353952597391      -0.628486870063800       0.388130053267431     
  0.521995831897406       0.849400755365158       4.868529284654859E-002
  -1.34042124915913      -0.380461403330566      -0.556846335122219     
 -0.623314058709027      -0.645011502605796       9.005298286490461E-002
  0.999558592713673      -0.337962313496623       0.776557273524457     
  0.750186041060047      -0.598008399049715      -2.826529869706440E-002
   1.45415664832956        1.16196370574244       0.771410288270120     
 -0.315271704217979      -0.180262706060149       0.778886212205062     
 -0.598438594631909      -0.221484416807967      -0.333628974246401     
  0.219704393403769        1.11878831682062       0.682021039904655     
  0.363693990760824      -0.161690471996484      -0.521985369398076     
 -0.351276707713000      -0.344862113620190       0.559697036355814     
 -0.454440803038223       5.727995559274721E-002 -0.996006702934263     
 -0.536196609120242      -0.301359730396593       0.661818920523882     
  0.805515867927586       0.389148269481312       0.305851704012929     
 -0.187576516458047       0.477824159006765       0.106874743810784     
  0.318784620560077      -4.342170693710228E-002 -0.928285178813081     
  0.427598978083388        1.11657637184590       0.585069524961875     
  0.750141652765508       0.243119909613423       0.875990517775070     
 -0.902664975340613      -0.402273569169034      -0.263923754608357     
  -1.28586582194433       0.359866077457738      -0.717512488166115     
  0.489505998645528      -0.152550800551642      -0.112758541997770     
 -4.116424974017068E-002 -0.610721227672269      -0.491644081317915     
 -0.388236565532101      -4.346582471602670E-002  -1.05012819380175     
 -0.303567876074814       0.558981807894588      -1.909277201741754E-003
 -0.301808517151068       0.189908668662609      -0.400675970620638     
 -0.210868863456891       0.330202555089597      -0.349160007589712     
  1.711630794415735E-003  -1.55343069258337       0.244892430854855     
 -0.708775668318379        1.31720457863378       -1.25132869436972     
 -8.551690013749066E-002  -1.42036856867722      -0.316143390697372     
 -2.518117081665806E-002 -0.526943925431160      -0.542712945295576     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.42922610093072        12.7894764027465       -7.19348663640695     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.87707735819214       0.962889871080286        10.6084236931380     
**************************************************
     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
--------------------------------------------------
  1.034896696961090E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.92916930279331      -2.987057144735591E-003  6.247509493525533E-004
 -3.074484631877570E-012   7.77686624040002       5.583090044075969E-003
  5.493433668743626E-012  5.795295880952057E-012   7.82955438592662     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.80240714077662        7.03030906702674        3.44798725075600     
   1.76711358967211        6.88008447454621        7.43378147914471     
   5.93220508163095        2.88276455654083        3.36206391050446     
   1.88765791118268        3.00385760098781        7.27541754696921     
   1.85618254234591        2.94459005009708        3.36736040206152     
   5.76350512725491        3.08744878545158        7.36166666442547     
   1.95271091253622        6.91062985946202        3.45568053300808     
   5.69935604137542        7.04083601114200        7.29005798011588     
   3.89289180286239        4.92561447618420        1.47349435789662     
   7.79079515218015        4.93184603030408        5.41138796650109     
   7.80755150482153        4.91788655387020        1.48399347098270     
   3.91930931867524        4.88171010903345        5.40162811959018     
   3.86555630555065        1.10715369573951        1.48570233114073     
   7.75551989405378        1.06695612860721        5.39968447418330     
   7.78912643750319        1.03812446368277        1.49511338301632     
   3.73446218096759       0.960412534245809        5.38005162870792     
   3.93584790236988        5.19886098624796        3.39730249883751     
   7.77662788406191        5.29764108947635        7.38172349600742     
   7.84149277195385        4.38201939217979        3.42256731681980     
   3.92031850272406        4.71240854083525        7.35779003333067     
   5.88960227644907        5.28286799467033        1.35617073664826     
   1.91532126408205        5.01632477651448        5.63384421263610     
   1.95118677752257        4.78376402887937        1.32885741524920     
   5.85304336414160        4.65079901372066        5.27959285235590     
  5.715251858272001E-002   1.30765867969091        3.45348994266050     
   3.93069527518228        1.28027473640184        7.41050481319212     
   3.67879931312446       0.678440380213574        3.43686368440317     
   7.58240142005711       0.671962580857400        7.34145346387016     
   1.94441366727561        1.39011085883528        1.42778417691778     
   5.82860062395589        1.00300898350760        5.41205801251220     
   5.82366493450899       0.921465791170249        1.59853052261733     
   1.79549470629469        1.03549338687446        5.68326223108038     
  9.678794133592326E-002   6.85503465913545        1.96544120944396     
   3.99407670057455        6.80635591172847        5.62655725052310     
   7.64711379013581        2.97986060420536        1.23163487203277     
   3.78831477667081        2.90554875463064        5.14407840220155     
   4.14549701989357        3.10198092456621        1.70711832221964     
   7.87679331559847        2.95433993354098        5.96507471465534     
   7.83034197407753        6.93287769358034        5.08690029161438     
   3.64530895744577        6.96521452362646        1.29590173778819     
==================================================
     Total energy (eV)
--------------------------------------------------
  -278.504673745632     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.146273709664227       -1.01076765453704      -3.699261433237648E-002
  0.153897437940204      -4.583944158926813E-002 -0.171430830973224     
 -0.321521369424689       0.386628609992472       0.675388842621561     
  0.453221845251048       0.234157113659004       0.530017607986493     
  0.662703079645094       0.400106108988661       0.187790981795376     
  0.425340822194292      -0.474365577292059      -0.213237103808838     
 -0.498613457473886      -0.910462558518025       0.323324268071561     
  8.564220582810401E-002 -0.799368298042823       0.776592773396073     
  0.214350701146058        2.38070341088697      -0.130967472684527     
  0.870559323099438      -0.323939576501582       0.263473532903976     
  0.483300861929293       0.515196415871592       8.454144250685020E-002
  -1.19271196018501      -0.136952959733718      -0.565705572625360     
 -0.519694577218311      -0.320307895881470       0.135291200855433     
  0.959996199376223      -0.320898372172407        1.05216190660790     
  0.997165062021833      -0.172573777436888      -0.558178245620189     
   1.29727042351114        1.08732149981379        1.05657503597212     
 -0.360888005321040       2.415365274261958E-003  0.709029504369057     
 -0.243774545565851       2.897375428352558E-002 -0.350144420794733     
  0.189564549988343        1.06099569064699       0.614110122899193     
  0.192444681461040      -0.160579979261763      -0.293954728140819     
 -0.524897966690170      -0.389042891181552       0.615952531054260     
 -0.459197610063647       1.945520010386602E-002 -0.831478740744058     
 -0.910599659021125      -0.201047217019778       0.589612201309911     
  0.355861398413528       0.427106206977445       0.119284592576341     
 -0.362959401544124       0.249132512275788       0.230954102584003     
  0.196906993745428       0.187715060023822       -1.02980467644773     
  0.613874158609586        1.05766565409685       0.175715897507311     
  0.822112592710914       0.324304084994032       0.807877069557132     
  -1.11412404706651      -0.369007027277000      -0.170318400575086     
  -1.01755901234963       0.416419694889163      -0.937236593967894     
  0.202169600352367      -0.146918236157317       0.276478271440288     
  0.283098546455832      -0.344958875417504      -0.521561108266448     
 -0.230208541299955       6.619485843550316E-002 -0.824055409918822     
 -0.391364880511624       0.245021437283318      -0.207975578855950     
 -0.271060944422439       8.739148914005098E-003 -0.386998116328927     
 -0.239779967854146       0.236826230018449      -0.287847693718588     
  9.044074333563039E-002  -1.84126631204671       0.206362647361884     
 -0.652124742667501       0.664709926063429       -1.27167981508687     
 -0.308816385916784       -1.27241570238697      -0.310013944831351     
 -7.500115857893737E-002 -0.765237995884810      -0.332498157529648     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.75135742079641        11.0444747718070       -6.53781169072930     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.59963642105115       -1.26432788962387        11.2686927226655     
**************************************************
     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
--------------------------------------------------
  1.042169127211264E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.96022493596310       0.103830529257312       0.116594112439203     
 -2.993336703004878E-012   7.80945288366253       0.107791675248228     
  5.497756981856864E-012  5.773235825029419E-012   7.82863140664165     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.76688568914514        6.86623623145459        3.73990618717261     
   1.66553047348524        6.96654189024081        7.34154190537368     
   5.84378844949381        3.16535765291315        3.70581744831795     
   1.84146992960219        3.09968275506297        7.58542029894761     
   2.02838641853596        3.12054351905631        3.50988403786781     
   5.93565908159779        3.05325748340559        7.56211264834827     
   1.68170059878465        6.87381280866556        3.57051760102229     
   5.80984748616293        6.92165209224145        7.62533711277759     
   3.73339609687076        5.01770699840330        1.58501229872650     
   7.76239175746965        5.08965642535668        5.63625383607854     
   7.73607837159205        5.10900630341420        1.72201440543701     
   3.76007667939213        5.12281443593432        5.57492723215649     
   3.79666662072089        1.10436176489926        1.58644597158660     
   7.87349625381092        1.18669022827913        5.53686644301852     
   7.76199752905260        1.21113830543096        1.65495077345195     
   3.88444881626260        1.14743311706416        5.45923893583813     
   3.79527155866890        5.28685131103445        3.55623474726090     
   7.86288608898482        5.32010098543153        7.63306095705659     
   7.65718363499966        4.76900253686696        3.64159950501141     
   3.71231132404955        4.85219207994869        7.54025167610542     
   5.70110519022075        5.29072025951216        1.58345585564863     
   1.77547316160998        5.10697657908954        5.44571327794898     
   1.67868226825919        4.85874096750765        1.64638237433388     
   5.72675141820108        5.10768615978821        5.60577026566984     
  0.112182783930167        1.29547434535032        3.51440358590271     
   3.89496974659019        1.44603843276209        7.48520794881904     
   3.61655503167460       0.707837049778244        3.49215415678138     
   7.50053800482830        1.01812909225294        7.51768729230620     
   1.78241150171102        1.46812736758773        1.44857578949834     
   5.94062928887527        1.19007961631773        5.57815561891758     
   5.77042031237772       0.976974488813445        1.77970944245038     
   1.94530858343774        1.15497576150435        5.60170294192780     
  1.725615517101960E-002   6.98660815581933        1.77019191965579     
   3.88629676658675        7.05414336091157        6.02234917026687     
   7.55136798112388        3.13966414703178        1.59055901438057     
   4.00741872537685        3.11343598143365        5.15333751710519     
   4.06373105169062        2.97142694558524        1.92515478872311     
   7.86296349658337        3.02787593972180        6.00043712580093     
   7.69676028780766        7.08231197544686        5.54337075139424     
   3.63666117328942        7.01650291331786        1.28214665156875     
==================================================
     Total energy (eV)
--------------------------------------------------
  -278.304574452366     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -7.836399789732805E-002  0.569900948747865      -0.290836086289121     
  0.480681245881454       0.268934601713717       0.699021679557190     
  0.452770279033441      -0.465911225890926      -0.581808277222914     
 -0.159525637897580       0.108746213862181      -0.997647875399462     
 -0.589614551044508      -0.364644232192764       0.387607552146561     
 -0.843825894485859       2.401750884700576E-002 -0.233658799481486     
  0.486854541624468       0.293575027392191      -7.422683546916940E-002
 -0.163368535529636       0.789463117019522      -0.382670123995488     
  0.522706684282463       0.809695754412224        1.16902351286683     
 -0.123053972423628      -0.876700210507153       0.200996791538838     
 -0.842293753708791      -0.450746161728130      -7.752670016952105E-002
  0.500247707101056       -1.01276166068219      -0.168498183480429     
  5.596453278971484E-002 -0.513148722324077      -0.584049880082297     
 -0.276214796982763       0.363431109200254       0.788987795492487     
  0.143920007330593       3.632475850218791E-002  0.106274806818772     
  0.190081686311076       3.382463236357196E-002  0.921898269358999     
 -0.197508114138454       0.259601359753694       0.186700902601818     
 -0.263016019128655      -0.146858911062847      -0.931832140124293     
  0.331379551535115       0.795517647378532       0.984082972577792     
 -0.143211777645996      -0.831665618945413      -0.956099183116738     
  0.626308841465046      -0.297403700863149       0.409640611268875     
  0.210659974910777      -7.421275887662848E-002 -5.939621525449248E-002
   1.62969000403111      -0.228430074793709       0.305209754787122     
  0.747678463430655      -0.159818186421258       0.255454115439521     
 -0.236444266214262       1.540582900389847E-002 -0.251069656664748     
  0.271247108582992       0.490945155997683      -0.518909579860920     
  0.245357059236226       0.160880957791329       0.818670601773133     
  0.860417828496828      -0.400365731259404       0.764062527107236     
  0.375226837529035      -0.770953259422412       0.196982787872075     
  -1.33518311364858       0.120862339406151       -1.03655437260588     
  0.158099272591108      -0.386857974591968       0.290685433782927     
 -0.914978497574843      -0.103502164063273       0.135770018958937     
 -4.203634857873327E-002 -0.455787543951847       0.283509751480771     
 -0.254665266585060      -0.135372346849934      -0.725736156075484     
 -0.188602695509294       0.367405984648402      -0.467105999959406     
  -1.18158510965413      -0.138429015809604       0.585893127218067     
 -0.406493692533834        1.70543641743848      -3.204097196239020E-003
  0.163514785959876        2.22124421597525      -0.603426496934865     
  0.405303171212796       -1.04503908028460      -0.701851529699216     
 -0.618264741829968      -0.576790468822186       0.160236995243834     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -28.3490453490822       -4.85552216708008       -4.84460014130526     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.95418287914948       -14.1425877633599       -8.19512571967177     
**************************************************
     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
--------------------------------------------------
  1.042169127211264E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.96050549563120       9.557760269531211E-002  0.125094063846360     
 -3.015219286613860E-012   7.81407193835314       0.105098436128895     
  5.518084021301976E-012  5.747100877418022E-012   7.82736916494098     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.76262825473388        6.85433625153698        3.74129756999542     
   1.67329785410639        6.96120475419792        7.34763708011708     
   5.84208708253564        3.17520718599984        3.71196349589711     
   1.83114581967409        3.10583693946219        7.58158969732255     
   2.01630641332659        3.11588501125309        3.52579151630833     
   5.94266165288966        3.04272644736412        7.56270131535145     
   1.66430980673299        6.88980340747163        3.57267519365842     
   5.81327088079258        6.91115652630459        7.63216070673301     
   3.72700429943711        5.01153948111298        1.59005276984987     
   7.75396158307250        5.07297643828731        5.65056411632463     
   7.74152681594289        5.10501891385293        1.71664199374800     
   3.77080473462129        5.12688315713458        5.59205254813580     
   3.79712485430423        1.10122982883380        1.59248243091922     
   7.86644744923027        1.20790535665314        5.54848316035725     
   7.74759565795244        1.19754246804481        1.66406069757807     
   3.87765884862198        1.13925231224559        5.45827421519478     
   3.81888056296354        5.25420558728002        3.56386839474475     
   7.85854887425025        5.29963439349310        7.61776567917315     
   7.66523718956994        4.76860120728069        3.66509407360091     
   3.73254288454398        4.83744741867937        7.54653795924428     
   5.72518790225890        5.27955404278998        1.57051551764624     
   1.76455880293534        5.13227163809800        5.45274366822318     
   1.69180791443013        4.85734987308820        1.66942875593039     
   5.73959568044746        5.10198001688583        5.62451898727212     
  0.137384001050876        1.30154681347706        3.47816715559190     
   3.89319027586864        1.43721820401725        7.49560864750295     
   3.61682811444114       0.714060130032926        3.49799378778849     
   7.52232434624449        1.01466469590195        7.51904957929167     
   1.79655167330291        1.48083516361723        1.47586365171019     
   5.96256574194736        1.18396224614199        5.57818900636508     
   5.74881692383456       0.988978472830795        1.78936399368292     
   1.95459328354563        1.14832015037613        5.63681872619741     
   7.93585792900660        7.08181057471604        1.89237047476751     
   3.89643126455716        7.06026581089410        6.02163954537542     
   7.53933835008236        3.12679238165753        1.59124140460217     
   3.99615198304530        3.10430066807124        5.14793613196255     
   4.07169468388499        3.01743729505384        1.95387282155586     
   7.85153508323419        3.06163838291784        5.99148970379994     
   7.73173983911281        7.07669761581177        5.51446039028139     
   3.62412393738715        7.04035476065481        1.30877340567908     
==================================================
     Total energy (eV)
--------------------------------------------------
  -278.450679755624     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -1.730599634360029E-002  0.586322122801876      -0.291788016099124     
  0.390044294408896       0.349845797561592       0.581244158894014     
  0.417904474470046      -0.469983355751852      -0.630859920857155     
 -9.340997671996676E-002 -2.875830322370940E-002 -0.856505013812062     
 -0.500343108802082      -0.285732588854022       0.308890450280663     
 -0.980743151287941       5.208767835390744E-002 -0.137796103714148     
  0.503508463025786       0.222328368296918      -8.824334469060358E-002
 -0.141230138388368       0.867187954351520      -0.405839075287465     
  0.860244461021718       0.869552912726499        1.37665515018239     
  0.129758626811186      -0.314003267379797      -0.137955843934651     
 -0.857262738117516      -0.676820118685372       0.287234883575257     
  0.190262270776111       -1.19082065757640      -0.477824940459796     
 -8.938084787762786E-002  0.306172100678734      -0.468223001466065     
  0.146981412450460      -0.317976335911158       0.282100492093251     
  0.438702036111441       0.330881105403641       2.465719702214301E-002
  0.436028770395826       0.277094507298164        1.04111717705425     
 -0.217791399219385       0.468679683467132       0.233003492879678     
 -0.145350916300757      -4.670220645312814E-002 -0.508967052925507     
  0.291161626196212       0.755897306067454       0.575319265944794     
 -0.215899331471878      -0.710563153371402      -0.924121363246930     
  0.268576033898859      -0.239376425988418       0.452628700101550     
  0.510440122536270      -0.162526495812701      -1.681441179228849E-002
   1.39828517328037      -0.154240675579254       0.163208293548455     
  0.549229428182488      -0.138508738204612       0.245029968738370     
 -0.392535920382256      -4.507818392140529E-002  0.592817789224272     
  0.325494313625588       0.546964971080059      -0.521967370354359     
  0.203955091782910       9.345535176633196E-002  0.850187356592637     
  0.767638863269576      -0.397203016043753       0.664767848178386     
  0.123120248156142      -0.759824044992114       9.640197752378957E-003
  -1.74191218080064       0.143107302957539       -1.05228069176797     
  0.488760453524989      -0.426201089425646       0.271958651358042     
  -1.13970508372169      -5.309340723502463E-003  2.348293695080033E-002
  8.611900548383661E-002 -0.513350557010758       0.259398739680983     
 -0.222681431564865      -0.260002411531891      -0.669161459355134     
 -9.240890529783068E-002  0.495279182260470      -0.462580077796421     
  -1.12183833570517      -0.138768122218942       0.724334463133048     
 -0.522423542531800       0.822391953069651      -0.265200777066647     
  0.245293108666874        1.70375848577153      -0.529021587209309     
  0.295815258549089      -0.671736910327664      -0.550111061023854     
 -0.571469471378341      -0.944356539113428       2.741059694152431E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -28.0918008465477       -9.42357351243626       -4.52731114488491     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.23474004194152       -13.9462218033055       -8.11306183059982     
**************************************************
     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
--------------------------------------------------
  1.042169127211264E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.85324203380199       9.285864406661835E-002 -0.142929547274679     
 -3.109146808528548E-012   7.79863722248189      -0.139609872133271     
  5.494449049811041E-012  5.842433144687852E-012   7.84842623423746     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.50764782770162        7.12730264857726        3.37562297121969     
   1.50953858263947        6.97081462166978        7.34475732520796     
   5.50640222826323        3.27692885270467        3.41391231264627     
   1.70420251991743        3.13265330802783        7.44800243405661     
   1.67770085314968        3.18731114692399        3.31715421516053     
   5.92484171474961        3.06680180852859        7.44094872405260     
   1.60603256049606        7.05729345398604        3.52065377360695     
   5.65785341779064        7.11695896379550        7.18788774636486     
   3.58341397053808        5.16998799802332        1.43419982214941     
   7.57351195504063        5.13247610238062        5.32058978098469     
   7.53505452844018        5.18792342453766        1.36981929864924     
   3.62692600777741        5.10311599327922        5.38240667376870     
   3.69764399909454        1.23319253972854        1.49654955783041     
   7.59669285360096        1.33869110513405        5.39811153970697     
   7.62251917798999        1.21297685357008        1.52403689088417     
   3.63297787408964        1.13196391106929        5.49398600956026     
   3.87817027134416        5.41867488512068        3.43542044070840     
   7.71643400387739        5.23373926718636        7.27272793268935     
   7.32622852449809        4.99683966768791        3.35095211587856     
   3.28384659407698        5.03140253669647        7.23895983116538     
   5.52215778421647        5.24153414533016        1.18983179040423     
   1.63003055598181        5.10849361559738        5.08218472249574     
   1.68972632670567        5.10638544491902        1.64601757689387     
   5.58917160486863        4.97979425844759        5.71462608837498     
  7.963393538656562E-002   1.33589991387783        3.57559658040293     
   3.92603392960918        1.29758491787705        7.40371164657019     
   3.39027237417214       0.952344870186415        3.47805041261454     
   7.28524690011476        1.08887857296889        7.38030305783130     
   1.73693895346934        1.11663059676986        1.27292205374391     
   5.66420927198354        1.48894383078122        5.18389707413551     
   5.67879777852030        1.39641606361357        1.88122900338828     
   1.78086387619024       0.947391834672917        5.63260345056182     
   7.55546324385374        7.09531204990223        1.56972764396246     
   4.09212585135495        7.00769214182542        5.56755553233879     
   7.77929584104172        3.24057190968502        1.14622538135695     
   3.46080110547166        3.17353621542503        5.14713441784964     
   3.59185562568599        3.21222343014827        1.61108517050933     
   7.77297228031672        3.28553761796419        5.62561990723143     
   7.47246644977495        7.10164308016720        5.14371103851003     
   3.65766380629118        7.10958503668781        1.13233810822271     
==================================================
     Total energy (eV)
--------------------------------------------------
  -278.607620855106     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.666476749770129       0.430381553943241      -0.133715221627223     
  0.678076949584348       0.284538707712736       0.160900642936330     
 -0.112316163162884       8.383064377156170E-002  0.432146637147012     
  0.629376812003139      -0.197730936561969      -0.134281096095452     
  0.133934621740910      -4.804861852570408E-002  0.497607313867141     
  -1.51695758836416       0.793839528409106      -0.463014030478233     
 -1.023846633665888E-002 -0.135394588378534      -0.469731669720362     
  0.278851339384650      -0.675113101959066        1.11529469255685     
   1.28813082564434       0.435096951806520      -0.577037987569452     
 -0.958342395505338       0.918533445329071      -0.529226517882210     
 -9.074048777057381E-002 -0.436218351796817       0.619323745585054     
  0.502727214215157      -0.350682183513082      -7.271144920330289E-002
 -0.529594152651639      -0.619086829450883       0.664005179556637     
  0.388346560535927       -1.17421342446440      -0.547567004976621     
  6.149086614961884E-002   1.22242715619890      -0.609754162702605     
   1.86600636611510        1.61297110857629       -1.19831363183783     
 -0.485835731058987      -0.649964907280873      -0.595689653892828     
  0.351106139252211       0.617582480625063       3.046278493200566E-002
 -0.184808518576323      -0.248866727157850       8.586755049723404E-003
 -0.242225701276069      -0.204018078515671        1.47790434671766     
  0.771488589469419      -0.511310196494743      -6.499786730228736E-002
  0.762204620957733       0.662777839469814       5.580141300671806E-002
 -0.878857772016603       0.343480195595458       0.339947685846954     
  8.329784332293187E-002 -0.458138948276640      -0.500599976951726     
 -0.223894493190068       0.176067779899229       0.407654307439770     
  0.360396697603469       0.798213571447782       6.537853689291841E-002
  0.359711071730980       0.187693790946735       0.157373074671277     
  0.750524130858754      -0.158833817185811       2.065527838859654E-002
 -0.373612533068115       0.172688732502656      -0.119508110781461     
 -0.558310155729039      -0.127847218131879       9.799792261073643E-003
 -0.309833523990586      -0.341717201729328      -0.602428384071029     
  -1.47270929838401      -0.290064594645623       0.832227720427706     
 -8.564007366874990E-002  0.365023368694634       0.102868573216674     
  -1.63426472477026       0.957614333635983       -1.13134107244590     
 -0.331723270363930      -0.771344545174095       0.775078475219663     
 -4.104211143923450E-002 -0.904508756511174       2.165199068361741E-002
  9.697863666832159E-002 -0.373598759028269       0.268176347106290     
 -1.216649383384260E-002  -1.67134228474446      -0.301549638456358     
 -0.172553160408870       0.447358364172648      -5.343886807344291E-002
  0.190767193944012      -0.153493023769670       5.211629761442730E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   8.56110614531639        31.6350522226944       -2.63428628102215     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.718654639011866        10.8966523660186        15.0574745055303     
**************************************************
     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
--------------------------------------------------
  1.042169127211264E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.84982795679729       9.030846956708911E-002 -0.149328339854298     
 -3.108307905296550E-012   7.79323264464581      -0.135401140576938     
  5.495980070551839E-012  5.842156113457247E-012   7.84168781418846     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.50383472442556        7.11543912717697        3.37892582439267     
   1.50042408518403        6.98698187490162        7.33396829229367     
   5.49036133759731        3.28461302134037        3.41524042280686     
   1.69155961284451        3.12777962348929        7.43074776193010     
   1.68057586229188        3.18098224829632        3.31605398047785     
   5.92943070447233        3.06391863904228        7.42992468270469     
   1.59113822823352        7.07765426494121        3.50929005998566     
   5.65645953686345        7.11738332129116        7.17106567194381     
   3.59579106275621        5.17320309545668        1.42990760377004     
   7.57577232014013        5.12809993926703        5.31804287151855     
   7.52934814363670        5.18341459198603        1.36632980071780     
   3.61769385599252        5.09413862659481        5.38699824926573     
   3.67814262196235        1.22751601899085        1.49247824663493     
   7.59007494795260        1.32163748259797        5.37641580880146     
   7.61752293056602        1.21881179734037        1.52790388672593     
   3.62149440407599        1.14228746473793        5.49412908212747     
   3.88270992114466        5.41382930377203        3.40022798700560     
   7.71036542421443        5.16564251217708        7.26411105075301     
   7.32489509260245        5.00711731898793        3.36848763294123     
   3.25764864579739        5.04385894074759        7.28166053838400     
   5.50401021199237        5.24372066414864        1.19909496523023     
   1.64946991316135        5.11299462488365        5.05854883049535     
   1.65698412509045        5.10081616978364        1.65350532595526     
   5.61916093386971        4.97305276403740        5.71536303223485     
  0.116909642258034        1.34147050594917        3.59735272188232     
   3.93716114311724        1.26664541410662        7.41693656270006     
   3.39394528316802       0.903831420955868        3.47612852933900     
   7.28869097572101        1.10926632785781        7.38028040291127     
   1.72555409522713        1.11210287819601        1.28538308443913     
   5.64160205739148        1.47528164368624        5.16917629791223     
   5.71187010841763        1.42310971894274        1.84919530742617     
   1.71461083772145       0.947133345724431        5.65917417619584     
   7.54094168814255        7.11254075247921        1.58127665764908     
   4.09394452247768        6.99681237367619        5.57592368386633     
   7.79847003283697        3.20430995669320        1.15164660237605     
   3.47658364346632        3.14425807617149        5.12658508111230     
   3.59273623422041        3.15095350041528        1.63719418907422     
   7.76653034903739        3.26955407377116        5.64111602948329     
   7.49821062350078        7.09257165033112        5.10129820435403     
   3.66760431042066        7.08793930771525        1.12691177980212     
==================================================
     Total energy (eV)
--------------------------------------------------
  -278.597955804922     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.610560440926426       0.470882237508448      -0.162984553962135     
  0.665344962324886       4.976815589519593E-002  0.253823487166837     
 -3.433250827439740E-002  6.657545796449178E-002  0.404579489392851     
  0.693403508717343      -0.179489766882479       2.066553824612446E-002
  0.153928386246326       0.144414853687219       0.448056149265543     
  -1.51439740055893       0.820337215718727      -0.379722743275166     
  0.109451098888025      -0.444484118909185      -0.441813449719920     
  0.386016358486366      -0.647388752148117        1.25306214086077     
  0.249757578337238      -0.212886508599625      -0.429971670708724     
 -0.705572903940027       0.641597729343174      -0.611057395443849     
 -8.905869888045750E-002 -0.489085186635374       0.836959716373633     
  0.745505996826824      -0.244634939180844      -4.238781448939415E-002
 -6.164280981742146E-002  -1.09997332163993       0.920045316319129     
  6.651571568420686E-002 -0.814860852120257      -0.104208134891584     
  0.226940233357011        1.21721109759832      -0.583021966815976     
   1.25452308750399        1.12010467452851       -1.18153934715339     
 -0.501846185975418      -0.745710924148542       0.154487489423797     
  0.463804866390671       0.963322086713304       0.309211167442104     
 -0.259621083083029      -0.349608864503591      -0.451435312768627     
 -7.589005272543339E-002 -0.373441854502772       0.430811784559819     
   1.10922648978628      -0.580467400229517      -0.168096983425857     
  0.524628209411761       0.555285591049665       0.262636525371705     
 -0.109077804473950       0.357415064420722       0.316954387409328     
 -0.391111084641070      -0.397486205210165      -0.532879658829716     
 -0.492033607399911       0.148817327469326      -4.931823007573145E-002
  0.245914545821683       0.915752476184766      -0.381826370404138     
  0.386443921862770       0.388380410213793       0.270959353842466     
  0.695479851015938      -0.457299292723839      -0.201705814957163     
 -0.155725530727307       6.033473871511554E-002 -0.170293049925281     
 -0.358891033943780      -0.160317313840642       3.354449067066164E-002
 -0.907165205012905      -0.356473032135684      -0.344348271354858     
 -0.108552076493794      -0.150707735018273       0.748128676374344     
 -0.123663608797348      -0.147070170025810      -1.786662141529881E-002
  -1.84307999516214       0.791470633866597       -1.26485132384389     
 -0.448456098459861      -0.214375774823280       0.816667226124387     
 -0.123243983413220      -0.422507535170773       0.204980991789370     
  2.524519442815683E-002  0.806138386957985       0.170230379825131     
 -6.786873049692980E-002  -1.54027415509087      -0.601725584498712     
 -0.345410497342790       0.421052193138175       0.196883952579401     
  0.108720197965217       8.810299176493595E-002  6.614811287431359E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   10.5173152086132        31.7989878213235      -0.256504182589553     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.69092723756828        11.2829382416170        17.7192334870195     
**************************************************
     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
--------------------------------------------------
  1.042169127211264E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.84598862636601       8.781133668656266E-002 -0.154107117949341     
 -3.106853496859805E-012   7.78931043664143      -0.131776013181194     
  5.488624487947953E-012  5.836519305301130E-012   7.83530145507776     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.50168630992160        7.10711683768816        3.38320841049934     
   1.49453905914568        7.00471245198396        7.32401005455609     
   5.47458539738257        3.29271899534041        3.41822825988526     
   1.68126898531541        3.12358320276430        7.41393672276820     
   1.68437411051280        3.17613342594250        3.31577129525948     
   5.92942372271911        3.06308138780139        7.41853999616300     
   1.57658838743761        7.09762465912812        3.49747068415536     
   5.65622553810655        7.11722324348242        7.15825505375006     
   3.60777248245104        5.17718492552092        1.42455992160831     
   7.57447151982633        5.12607234075437        5.31455865037885     
   7.52264299951939        5.17845857162970        1.36493112557196     
   3.61011069629518        5.08413085721234        5.39123286203352     
   3.65859850919626        1.21959757531084        1.49162707070053     
   7.58257699564443        1.30285915058777        5.35597905024751     
   7.61375049445869        1.22688972838310        1.53249664303370     
   3.61279766083430        1.15480531911915        5.49343869798234     
   3.87757891823303        5.39932142878369        3.36741785889381     
   7.71491724195878        5.11280559486844        7.25873650559568     
   7.32079472678922        5.01475342678193        3.38183928806895     
   3.22895538047618        5.05071955309012        7.33488176876738     
   5.50413510845788        5.23496231865842        1.20889386028509     
   1.67732206755753        5.12519327914711        5.03777050074339     
   1.62112701909093        5.10193907355369        1.66537743886145     
   5.64105056479343        4.96116539219675        5.71058642991049     
  0.145536517627297        1.34809764260894        3.61855959454557     
   3.95420666654332        1.24833100561296        7.42632662428486     
   3.40415891200169       0.865905673246008        3.47764373850286     
   7.30276674064897        1.12566184817612        7.37973891128858     
   1.71066950072885        1.10786299772606        1.29481612877838     
   5.61241159535303        1.46008524056605        5.15348664779704     
   5.73224119519118        1.44419626501554        1.81246319916449     
   1.64680931752921       0.942379626475685        5.70015819080767     
   7.52322106231137        7.13118964918007        1.59192606550098     
   4.06862941637303        6.99596522530244        5.56707657123136     
   7.81138584939189        3.16450145807708        1.16838190078371     
   3.49222599590356        3.11177622365624        5.10734238529792     
   3.59442395916745        3.10386291685616        1.66445074683830     
   7.75846427715733        3.22963128066905        5.65040647312074     
   7.51651275769628        7.08863175528513        5.06242632577429     
   3.67954812999731        7.06762349198980        1.12523574934407     
==================================================
     Total energy (eV)
--------------------------------------------------
  -278.402118220114     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.502524980522589       0.430192044159918      -0.185304367483154     
  0.659517790901538      -0.198421629587987       0.348542860269456     
  6.128924393212181E-002  2.275888745955046E-002  0.366139903730993     
  0.700924447667515      -0.181781370945719       0.154182723380027     
  0.168345398134506       0.359316810405871       0.432913983814783     
  -1.45489794051384       0.779542697167887      -0.308555754851137     
  0.260415561189132      -0.745354914594049      -0.391358082580075     
  0.332866155308264      -0.608020217157051        1.17607462412265     
 -0.529168723026960      -0.640151929504152      -0.156014286476433     
 -0.333678625559301       0.145312050708425      -0.598098005658492     
 -6.945031072202565E-002 -0.488647452917880        1.00571577658841     
  0.890597399967291      -9.378113153796616E-002 -2.517945253371595E-002
  0.296377785303104       -1.49455562874511        1.05911069972066     
 -0.478582718100040      -0.545916926488977       0.354368133772140     
  0.284199410505001        1.09623140083800      -0.572535853170068     
  0.815288165815978       0.542613221633796       -1.11593224498518     
 -0.396012307690373      -0.745166627464968       0.665907161309482     
  0.480931728134333        1.14276226942805       0.377941582542335     
 -0.310343596056525      -0.429524995196017      -0.732177271199537     
  9.580239228336025E-002 -0.522532334219148      -0.592382590189756     
   1.16293587333285      -0.609424134496841      -0.290341996376591     
  2.642455179535663E-002  0.413333443580367       0.466227829130469     
  0.591340371178684       0.371280216239271       0.324490698177706     
 -0.663447245293844      -0.278008536091599      -0.501120117345062     
 -0.704794307639709       0.133087328823052      -0.549881519855416     
  8.313649543949780E-002  0.982883498730265      -0.742686326372619     
  0.313644921982998       0.554618993299518       0.312100561977009     
  0.513588450375981      -0.718938176295356      -0.341003044644978     
  0.202378910150017      -4.980690874442074E-002 -0.181341043337954     
 -2.708008699272126E-002 -0.198936629290827       6.875567527241239E-002
  -1.36011603419198      -0.332454742549356      -5.748082089501964E-002
   1.16289292591055       1.754966395407221E-002  0.571757345057770     
 -0.161626873791185      -0.718259587631741      -0.106266734217264     
  -1.73355832697340       0.440253557626827       -1.06506466324439     
 -0.504208749372699       0.532027446952191       0.737686108373788     
 -0.257468674006033       0.186355732351867       0.369563881920505     
 -5.031146912987026E-002   1.64433657733874       7.953012279854625E-002
 -0.125182475064590      -0.802574817067045      -0.841161688601677     
 -0.523940084425550       0.247748289807016       0.404842750389614     
  7.263150618019880E-002  0.354888846991861       7.959478041140775E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   18.9544780288109        36.4122525782919        5.27990832176291     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.35890200101693        10.7929754828075        19.1962253550837     
**************************************************
     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
--------------------------------------------------
  1.048140681106696E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.84371719868419       8.380628731202613E-002 -0.157490001662905     
 -3.102234690514584E-012   7.78557365134884      -0.127239508437401     
  5.485291010530480E-012  5.833486647561271E-012   7.83008612474818     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.50183751084853        7.09926940359401        3.38969130548623     
   1.48976035458143        7.02269156924917        7.31629361391792     
   5.46005987869744        3.30020129384943        3.42487854105121     
   1.67319069096094        3.11836453434454        7.39976817515568     
   1.68833965053002        3.17169407378381        3.31706900132275     
   5.92645830199830        3.06209814376670        7.40868225242865     
   1.56144532656938        7.11481062499260        3.48659702464866     
   5.65767149179985        7.11437253248035        7.15271391314841     
   3.61807158507548        5.17950113221933        1.42038542992513     
   7.57482800393079        5.12385664670757        5.31198866407072     
   7.51694941808175        5.17038083292422        1.36846387703523     
   3.60585013578909        5.07336690386538        5.39727611323188     
   3.64009820872431        1.20871724329082        1.49403357857694     
   7.57582866470942        1.28164039465109        5.33730921404901     
   7.61280895461603        1.23551483124250        1.53725525255116     
   3.60603639599890        1.16753570214183        5.49250001295841     
   3.86725412122179        5.37476776911487        3.34728883665469     
   7.73255086674560        5.07694492137875        7.25748435739056     
   7.31481453773909        5.01736545660075        3.38812903902203     
   3.20278248647091        5.05097998848632        7.38319169786817     
   5.52421473428113        5.21729057562396        1.21736472315678     
   1.70679675434703        5.14100247528146        5.02285360457638     
   1.59306243393744        5.10768820382117        1.68401550589987     
   5.65247270646666        4.94400471535915        5.70141073460828     
  0.163995646705074        1.35715488615359        3.63364059981956     
   3.97412716947511        1.24371316064983        7.42659032735944     
   3.42228602305001       0.839064679669398        3.48188936795267     
   7.32770172255484        1.13423139778636        7.37374824581639     
   1.69981121134752        1.09995024688408        1.30025162528691     
   5.58273865105823        1.43997344287572        5.14131139389044     
   5.73748775173332        1.45920827932500        1.77589276387065     
   1.59687835220378       0.938778881924372        5.75352178314999     
   7.50413419847185        7.13852539564523        1.60408353461199     
   4.01724986224037        6.99958654163675        5.54615170029507     
   7.81377523828227        3.13184124876926        1.19552310268634     
   3.50458411319526        3.08086220499232        5.09096181700610     
   3.59552074754379        3.08236472595154        1.69131867314256     
   7.74977340549275        3.17453845752961        5.65058857152087     
   7.52705362875963        7.08559041754871        5.03110817561476     
   3.69388171486476        7.05273481200605        1.12937297180034     
==================================================
     Total energy (eV)
--------------------------------------------------
  -278.152434839118     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.366340927898154       0.342089914136298      -0.215415818341781     
  0.656181953589175      -0.478751068753338       0.472300021542995     
  0.166678050435955      -6.302772257145912E-002  0.296000436045133     
  0.641513262701029      -0.203210176721080       0.267750699730588     
  0.191789468969349       0.578651796386635       0.436965545035492     
  -1.34709217458682       0.673610290909754      -0.248151789757269     
  0.441195058591221      -0.989287310662795      -0.333547545855136     
  0.144914557863342      -0.550936373192606       0.941894485246796     
 -0.873005449774519      -0.986471935648127       0.256965372259638     
 -5.087911846822654E-003 -0.333794584531561      -0.575281702411249     
  5.486722360201562E-002 -0.449497532398467        1.06941873251740     
  0.936115393591824       7.186118290899285E-002 -2.284517211801167E-002
  0.676719421623799       -1.41402229808736        1.03516471440859     
 -0.995290839233157      -0.391116260983420       0.767994729416284     
  0.143421982010366       0.724964740689785      -0.608026442698635     
  0.534083728104972      -7.453170882951826E-002  -1.03998068589560     
 -0.207979995881604      -0.630426396103479       0.978705378802305     
  0.407177196359892        1.17307666546275       0.289397777034368     
 -0.322142955779645      -0.480024190707695      -0.796326263136510     
  0.259037764664731      -0.615568662814202       -1.48315501812618     
  0.781765403150260      -0.595218915847183      -0.394035785989882     
 -0.492978085251907       0.247504821091644       0.583195367445297     
   1.07926345474467       0.383976467293178       0.343206394613547     
 -0.835201069932100      -0.122735997494546      -0.420543128208527     
 -0.814885805032957       9.582143524830027E-002 -0.924608112478121     
 -8.969200061345578E-002  0.978766643973733      -0.756559412956532     
  0.136058310577042       0.641023068116888       0.184176357433885     
  0.246110229608676      -0.888085777754434      -0.324962714297587     
  0.439434261580924      -0.110393377542960      -0.143739243706466     
  0.353260686127427      -0.213744006176685       8.257626738611001E-002
  -1.53038988319992      -0.323250045501210       0.172885514146284     
   2.04617934695042       0.212952689902535       0.241148346319585     
 -0.187589034126365       -1.01589993593753      -0.169219896492313     
  -1.30213486466637       0.239033035075672      -0.617920362311321     
 -0.453186072952510        1.25481747190367       0.543663735516359     
 -0.397626645614534       0.646115230248161       0.478064277956409     
 -0.127291013776353        1.78004754533361      -2.617999683174210E-002
 -0.165187279145076       0.248598969033028      -0.924818476033130     
 -0.656777347200064      -2.696151420593021E-002  0.550151295493403     
  9.689468373794881E-002  0.660873403984279       4.035686589161406E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   26.2573841135550        44.6496143310503        10.7925657985812     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.37847119264908        9.53143805189987        20.1034764915629     
**************************************************
     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
--------------------------------------------------
  1.048140681106696E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.84207049893374       8.035725965867609E-002 -0.160618479753030     
 -3.101148643148476E-012   7.78323565765742      -0.122916824764446     
  5.487676742367972E-012  5.832281879071758E-012   7.82498132528409     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.50472840532560        7.09356131582941        3.39638456070162     
   1.48642703404531        7.04198249235915        7.31019865227993     
   5.44572683686488        3.30855773016563        3.43410342603668     
   1.66622357937333        3.11280540593968        7.38801337923958     
   1.69273016144777        3.16955646065077        3.31948397551769     
   5.92078761511748        3.06495742405603        7.39918912836009     
   1.54737918848494        7.13094145275083        3.47545008716287     
   5.65945425872908        7.11070206436873        7.14909691009951     
   3.62676310606122        5.18091509112025        1.41664736407457     
   7.57494084212740        5.12215233669159        5.30723979939830     
   7.51199356666903        5.16376890102558        1.37406275517611     
   3.60365249557940        5.06504358963933        5.40252784958902     
   3.62371148039856        1.19618953137031        1.49799109097062     
   7.56776094483502        1.26132407579570        5.32058019043883     
   7.61292048311363        1.24588632949737        1.54010447840851     
   3.59983942181505        1.18069826780410        5.49042524673103     
   3.85626968611149        5.34447028165221        3.34310883604672     
   7.75995134743089        5.05868959602303        7.25799513480389     
   7.30341091270177        5.01610122455878        3.38285744959067     
   3.18139733720635        5.04392039020564        7.41191428684521     
   5.55719606177665        5.19275222683568        1.22053239335870     
   1.72917744519811        5.16214174992332        5.01549296437052     
   1.57801515465552        5.12050003329853        1.70628301618988     
   5.64994366276082        4.92565972906446        5.68786621785942     
  0.170761964741482        1.36933856356170        3.63390884016840     
   3.99192834418595        1.25699756428278        7.41871493281378     
   3.44273503768167       0.823337899519043        3.48428789129690     
   7.36117670209741        1.13315959240932        7.36050845383424     
   1.69331372396999        1.08671017830018        1.30351131838533     
   5.55573115533661        1.41756153683446        5.13104833761378     
   5.72136778249946        1.46733947594083        1.74239327789656     
   1.57693645840784       0.938629642273274        5.80830466950461     
   7.48393721660878        7.13617327666193        1.61433550608319     
   3.94858509451011        7.00824385811222        5.51640900282704     
   7.80940891494069        3.11799909581578        1.23164559424280     
   3.51034946608995        3.06018278841358        5.08029106599029     
   3.59395730710775        3.09145414796659        1.71828135974494     
   7.73741696244449        3.12512771890721        5.63921467891868     
   7.52832058112954        7.08508790783576        5.00560093805276     
   3.70792393591111        7.04783823749660        1.13285188472155     
==================================================
     Total energy (eV)
--------------------------------------------------
  -278.044765906547     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.212475313224251       0.255653056440786      -0.264706597080109     
  0.658112900297032      -0.796028156045918       0.607004602812530     
  0.273307738381344      -0.205191464110253       0.182231605849047     
  0.552960033480904      -0.245651643987391       0.352905912858388     
  0.210484962640901       0.765217538374349       0.444261165802187     
  -1.20033200063206       0.496320259908789      -0.179558857655268     
  0.615166948453961       -1.14954443115930      -0.263573482049223     
 -6.925532927099097E-002 -0.451734459105274       0.706046479357228     
 -0.980751644078367       -1.26136520264910       0.752453838274497     
  0.207822992031413      -0.628356466146342      -0.584696442905183     
  0.440168031154965      -0.412473029623656        1.06996080561943     
  0.891812855125275       0.226430969206899      -8.586237626250025E-002
   1.07709948780240      -0.776015370119991       0.949737096809395     
  -1.13528983288124      -0.274155672058280        1.01084352210386     
 -0.250496581702353       0.201980699505720      -0.697985196065648     
  0.359046620351968      -0.629751342198021      -0.992329238269022     
  3.059673296584808E-003 -0.442812066145740       0.988471728349639     
  0.245985026776152        1.13096613334600       9.450889316813904E-002
 -0.286801224070574      -0.474626439139445      -0.631969148679312     
  0.406247803700158      -0.607791232611487       -1.99867075739593     
  6.308060419034794E-002 -0.527772601399558      -0.490848867319467     
 -0.925616838849479       7.207767142799963E-002  0.624176801362109     
   1.30754075053694       0.401434737062022       0.340830124217133     
 -0.857647204916300       2.609595819591773E-002 -0.306327876767624     
 -0.841794596328744       1.226115534135909E-002 -0.948581833257264     
 -0.235187644664128       0.917643411313403      -0.534376278990063     
 -7.178108957360743E-002  0.695233564228599      -3.763841381848026E-002
 -7.857518492881932E-002 -0.907886038294101      -0.190697957241497     
  0.452340484303349      -9.468302511959042E-002 -6.736631005503443E-002
  0.695482389322672      -0.209137646089828       9.304827251740708E-002
  -1.25623649065523      -0.339343776051258       0.307248703585363     
   2.28534880199849       0.467408761472425      -0.246084490555382     
 -0.208632326218288      -0.950732999752503      -0.220721026616351     
 -0.781211927648925       8.947927134287081E-002 -0.111910750099638     
 -0.364494237026422        1.69533427944201       0.263276661412523     
 -0.509611272192342       0.990004323663684       0.543099344089172     
 -0.196380027676134        1.27464795636078      -0.199346625648163     
 -0.160747630938889        1.15600805461283      -0.872201437661951     
 -0.713801759430750      -0.287963586022567       0.634981553121530     
  0.169349713154472       0.799692473128051      -3.864455088450799E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   28.8951470287558        51.3977770234113        14.2505936116451     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.49160637060739        7.80753031898122        20.6882804276026     
**************************************************
     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
--------------------------------------------------
  1.048140681106696E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.84063212403117       7.814744927443992E-002 -0.162914755371374     
 -3.093861223066371E-012   7.78300950396479      -0.116219139231399     
  5.487186402183578E-012  5.830762412201369E-012   7.82064186631476     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.50836853983777        7.09126937677054        3.40603328170918     
   1.48401950648756        7.06217675988954        7.30832256402380     
   5.43342405008463        3.31865101858853        3.44447855453025     
   1.66054384469244        3.10739256906878        7.37991800409421     
   1.69818557156806        3.17082627536012        3.32493086982508     
   5.91217921323460        3.07252528734767        7.39093964927284     
   1.53602426236311        7.14534148030365        3.46817772283695     
   5.66138630683555        7.11020441917442        7.14991953936574     
   3.63308121699088        5.18194701996332        1.41735052040559     
   7.57574358730246        5.12135974927178        5.30398385371309     
   7.50903188352861        5.15869296969298        1.38480370327822     
   3.60266110566201        5.06055683248072        5.40961527907103     
   3.60983231541545        1.18313103074016        1.50519375857586     
   7.55742309681447        1.24253992170379        5.30900590055854     
   7.61199776354772        1.25908126268228        1.54206123461829     
   3.59309826568051        1.19343408062182        5.48808077532632     
   3.84548587317810        5.31258459778082        3.35298833213062     
   7.79107185562349        5.05743206566846        7.26281300192966     
   7.28346569085535        5.00757675558084        3.37061674237988     
   3.16719536065180        5.02916231124802        7.41496587673787     
   5.59410375384896        5.16240582309488        1.21736278488937     
   1.73715955483877        5.18636869541714        5.01864445810389     
   1.58476854930942        5.14018259543713        1.73455190661187     
   5.63796803816895        4.91004096031140        5.67783572375384     
  0.168184950754383        1.38068378494111        3.62006984700356     
   4.00480751715842        1.29059921951593        7.40518894851396     
   3.46241367921821       0.818147589489385        3.48822849777875     
   7.39349979468758        1.12338386907123        7.34419280939941     
   1.69081467759365        1.07451776854449        1.30461989026539     
   5.53856972864850        1.39287848758583        5.12060177111667     
   5.68481471302924        1.47006772886812        1.71890560837572     
   1.59083118422201       0.945344779962697        5.85719494338761     
   7.46243077417946        7.12542319486060        1.62364831605987     
   3.86772983779518        7.01813286276830        5.49006930573328     
   7.80144088426582        3.13073337747897        1.27417396385974     
   3.50754376166590        3.05947687507059        5.07800417115448     
   3.59002578241968        3.12478423358364        1.74156045856168     
   7.71903737305311        3.09413067536542        5.61914705052142     
   7.52015332372049        7.08781941102416        4.99198030119038     
   3.72407416658291        7.05174043842561        1.13620133945106     
==================================================
     Total energy (eV)
--------------------------------------------------
  -278.170937501240     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  5.123968346640795E-002  0.172772304818267      -0.334244253631774     
  0.682763035861352       -1.14837261355395       0.739777008424363     
  0.339066869320660      -0.385218695253101       5.601115908690180E-002
  0.470790761613525      -0.266829770731036       0.409838273177530     
  0.217612796331328       0.888555650198298       0.444503552760728     
  -1.05066559446107       0.310416430181856      -8.802018006723285E-002
  0.757628684787017       -1.22802245242511      -0.192458627555976     
 -0.264991316000699      -0.350662624219976       0.549695262865759     
 -0.965878295455827       -1.40834666582481       0.980819251651272     
  0.234831780321436      -0.787025674063171      -0.575544150883116     
   1.02086083894446      -0.308691895725093       0.964681874263644     
  0.694515145994727       0.370253740275629      -0.210914175701438     
   1.44987452896219       0.129655003793239       0.757173589205373     
 -0.773964992633158      -1.940005905296037E-002   1.09142636905494     
 -0.783292761097075      -0.294293805355846      -0.886949818418560     
  0.323240390053690      -0.938580692230463      -0.916562857391518     
  0.211697638302904      -0.181873359327707       0.875322325270682     
  6.021962819634715E-002   1.05745927034659      -0.123424090489208     
 -0.189660551356432      -0.384213969371926      -0.278705037430236     
  0.538790936451187      -0.476717718061196       -1.98694960023871     
 -0.809025284758072      -0.445550543206620      -0.561203874192706     
  -1.16998958246500      -9.283892517468299E-002  0.606257997232546     
   1.23787560181711       0.423683866127835       0.286800001355744     
 -0.721297813087883       0.194363850333715      -0.216895460530938     
 -0.815234699280419      -0.103565250379336      -0.604596551690838     
 -0.366084153711529       0.773673861230571      -0.230614639633232     
 -0.288711392217969       0.717888656409161      -0.253592976210793     
 -0.367585622652187      -0.781022047016918      -1.007115257109057E-002
  0.295158138142397      -3.834808592681060E-002  4.848705875754841E-002
  0.853635799140340      -0.183823082228667       0.106823717657367     
 -0.637976453098464      -0.365037831892366       0.353987684061437     
   1.84563305650607       0.757645241943335      -0.815086560274061     
 -0.202374896350051      -0.531973800579555      -0.276110734778495     
 -0.251754490419946      -5.209050049165891E-002  0.302672036835837     
 -0.289121692657590        1.56340194723287      -2.301724570767878E-002
 -0.531351694372681        1.07500453907535       0.579783841396799     
 -0.257351093213129       0.548789021932963      -0.369315581495336     
 -9.877154315239969E-002   1.65396099558677      -0.728229742903874     
 -0.674307324738008      -0.513787982690577       0.647934738299716     
  0.224162120525789       0.652125310108463      -0.113688932830193     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   24.5498388132567        53.3692344776581        13.3663407243522     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.57814070044953        6.18358128784964        20.8682210042640     
**************************************************
     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
--------------------------------------------------
  1.048140681106696E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.82774705759404      -2.382564841410284E-002  3.339166967053223E-002
 -2.920053642257451E-012   7.93515176425330       0.149417124357781     
  5.501815844207681E-012  5.880955807099746E-012   7.83086689774225     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.53804587025200        7.26761828018797        3.65423766391623     
   1.87842555482938        7.05511482190624        7.64702133978285     
   5.55119450979939        3.14102819354523        3.66669655816455     
   1.60993766825065        3.13664577177564        7.53421289775563     
   1.39380334198995        3.30977916095604        3.82270101336410     
   5.30404539253134        3.24362811483157        7.46970005445046     
   1.63160378120030        7.26211324735045        3.69682270410679     
   5.58441701837362        7.05691818729622        7.77132688603545     
   3.48447650077522        5.27476888643849        1.78678160333421     
   7.50489600114542        5.34437138906820        5.60496275169506     
   7.41773961678293        5.15553215630052        1.72153776174491     
   3.55013456536314        5.27165691086106        5.61775748247922     
   3.47066811553569        1.27140737550452        1.67493626299507     
   7.42740376541644        1.25923579085497        5.63821129763994     
   7.42493519996213        1.30635495080669        1.61069435490839     
   3.54852577795286        1.22977602052839        5.56793140173382     
   3.73576474014536        5.47513659163789        3.73423873547020     
   7.78972366812555        5.49265519170317        7.58547048497562     
   7.16294410955338        4.99715825493889        3.71249973374602     
   3.54893505912683        5.05900539889610        7.56959988299443     
   5.45495556953447        5.00003838629505        1.31933485112620     
   1.56108194849415        5.39597097781192        5.60187845844804     
   1.62195983687926        5.51355510513919        2.09184376140834     
   5.47924648191730        5.24771452518589        5.83839238841511     
   7.79025695365688        1.41843166837293        3.62678838668394     
   3.72189368392278        1.48898713336740        7.50159325850408     
   3.37394163351997       0.945226692618571        3.56778988958377     
   7.21550205943690       0.962680109650610        7.53932537402120     
   1.50684302724331        1.10904143602772        1.37045724000473     
   5.56638501757290        1.34548740509899        5.24927501157126     
   5.45077276591904        1.40416470952913        1.87168682091943     
   1.65809522049488        1.29622672788347        5.93484942816407     
   7.29239518713956        7.19012139950584        1.92839903866598     
   3.63900353483348        7.20375534721771        5.74552535850494     
   7.71785166421720        3.27493758058795        1.61262348550857     
   3.33045100509216        3.30460659890568        5.48730000487977     
   3.17212567795774        3.36890769564831        1.86826600647018     
   7.60639079308593        3.34473990022378        5.77160092232593     
   7.35657844924113        7.27610501052755        5.33675641051262     
   3.81784329113481        7.28221635098601        1.58698414127902     
==================================================
     Total energy (eV)
--------------------------------------------------
  -278.010292320869     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.308818172760409       3.967834950769423E-002  0.317705598569146     
 -0.775280741670727       0.751097806393463       9.766686248154995E-002
 -0.546400112686478       0.628414471014795      -0.272086039840443     
  0.134951979879471       0.579571127578430       0.110975599626604     
  0.927651394114426       0.314171407950079      -0.572130720101066     
  0.885167718057736       0.175792362130312      -4.475814212102967E-002
 -0.810527350437922       0.318260321328371       0.287253788357728     
  8.392135567089114E-002  0.135543804552698      -0.831686144335710     
   1.28113741325294      -0.676061717778085      -0.494769429080905     
  -2.00945780132662      -0.909252715420851        1.27537328855654     
  0.633104290367945        1.98923379704880      -4.300978492679290E-002
  9.098960254119057E-002 -0.496295895042680       0.321727990378104     
  0.307503568192393        1.03564669645280      -0.850302431649621     
   1.76865875947802       9.239160880062133E-002 -0.949631252479555     
  0.254829544251161       -1.21925421688172       0.992277260375202     
  0.302791888846437       0.699874739858228      -0.496882696160511     
  0.236420116132376      -7.455815654672053E-002  -1.20312594440650     
 -0.545264759816513      -0.204904074452109       0.444185200410788     
  0.217848610711662       0.165392827974707      -0.761259703338641     
  -1.26955518250281       0.174188151824966       0.796163935347283     
  0.797942811864931      -2.468121595961257E-002   1.27568552816348     
   1.23708561709990       0.302334483874536      -0.874030797634018     
  -1.28432715545938      -0.182523702247987      -0.644671429805104     
  0.882793865652086      -0.339370092972970       2.382458074199764E-002
 -0.600118728872136      -3.255087720321746E-002 -1.868296198709298E-002
  5.311496917765604E-002 -0.451461254061593       0.640270227884312     
  1.602311095490179E-002  0.789113299539770       0.737570064919413     
 -0.233490686428979       0.733541939652748      -0.297535052210883     
  0.810936295946710      -0.354082745177162      -0.117330137408728     
  -1.26640663628133       8.707391488958605E-002  0.356550391475615     
  0.283712656290688       0.606103211709689       8.192919486455011E-002
  -1.36372965306232      -0.766152324697000      -0.541425388025540     
 -0.240638436191805      -0.144876763915512       0.151192384212580     
  6.607069121581531E-002  0.655397412188262       0.702696342776487     
 -0.303530412458821      -0.646352708368916      -0.368949490792866     
  0.647015346703193      -0.590318500362133      -0.347989527621171     
  0.358833147263417       -1.42786029382270       0.180760268793875     
 -0.509814862032565      -0.929179360297573       0.446681084850491     
  0.337459105156034      -0.130477659021211       0.481028661413073     
 -0.552123997272007      -0.666138380482162       1.023846626640280E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   6.62892566628232       -20.5173239887158      -0.739091261417562     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   11.4959277188594       -10.0413943577217       -6.52535493391961     
**************************************************
     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
--------------------------------------------------
  1.048140681106696E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.82535118322335      -2.392274481144798E-002  3.834835035938509E-002
 -2.919072503466073E-012   7.92975271667559       0.149370117236556     
  5.506064305072093E-012  5.891866611594498E-012   7.83449213779455     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.53228104204770        7.26844919976378        3.65518857893279     
   1.87187951300081        7.04476932086779        7.64989510316302     
   5.55645584395252        3.14522138935820        3.65199560218123     
   1.59851030760478        3.14808190103794        7.54001127891472     
   1.38304734966887        3.31707223789779        3.82322558267199     
   5.29454763921215        3.24566845132483        7.48541873802969     
   1.62421772453924        7.24565636075733        3.69587035564870     
   5.58153772552598        7.06188723323821        7.77877703915965     
   3.47117889099627        5.25912851443919        1.79020428054832     
   7.51156342140896        5.34015266852740        5.60894886037544     
   7.41361441438812        5.16518930377993        1.74009874586155     
   3.55061648414911        5.25990917296709        5.62216044372053     
   3.47649485258129        1.27790388730743        1.67931025090566     
   7.43497760282212        1.26034471642600        5.64553362757661     
   7.41883485240690        1.29986826190962        1.61714847152702     
   3.55134894293056        1.22996678546623        5.57233790403430     
   3.76194445370075        5.46474203132447        3.72303233903680     
   7.79585603839934        5.48336794926287        7.61530624011768     
   7.14819840946235        5.01104193610357        3.72233668061530     
   3.56126488048762        5.03644262144305        7.61024274089609     
   5.44121534705807        4.99422674099916        1.31024339004409     
   1.57182593803741        5.43023458822717        5.59422013267212     
   1.63362349264953        5.52258775234918        2.11553685556247     
   5.47852410577509        5.22556220368181        5.80658033319899     
   7.77854951851036        1.40765235428805        3.65136710274742     
   3.71145544869830        1.47638790070682        7.52185548200914     
   3.33031207107756       0.960139014802625        3.57371766280597     
   7.22108060789124       0.960059168943195        7.56552483651325     
   1.48002072738645        1.09412896332941        1.38642360181650     
   5.53757297472317        1.34992288529432        5.22997018897563     
   5.45982444036299        1.40574306994167        1.90705758708892     
   1.60382779525417        1.33039017654415        5.93673677200121     
   7.29257040160552        7.19872766202897        1.95647115352453     
   3.60391060550730        7.21770521308460        5.76347191666050     
   7.73467899470087        3.27851553192668        1.59237350908302     
   3.30126422880241        3.27709131999815        5.49741218154926     
   3.14778071128595        3.36003328532414        1.88839143759681     
   7.60233906431991        3.33740680214404        5.76833288109255     
   7.34525164845984        7.28562368534792        5.29279039119740     
   3.78303139781143        7.27781834764841        1.55376916319270     
==================================================
     Total energy (eV)
--------------------------------------------------
  -277.994782701524     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.405297077171981       8.713855487420383E-003  0.349941673196015     
 -0.718946678024495       0.851960135356920       0.115220425362020     
 -0.581913961620832       0.708756375878398      -9.570195073311137E-002
  0.187547917941728       0.524162677612777       0.116947002104663     
  0.946222206006935       0.168850366376305      -0.585415683801794     
  0.930431308035763       0.115341703536087      -0.176815442293526     
 -0.788747135692506       0.527337959908537       0.384511362995046     
  3.803668696631580E-002  7.357845936975327E-003 -0.835220283312316     
   1.61385102050133      -0.452132458809859      -0.441336113440886     
  -2.15128585668812      -0.749819696606329        1.34278046766160     
  0.583870821711323        1.73030669182663      -0.175068395213624     
  0.148101497729923      -0.396362498593962       0.287276522029360     
 -0.168294808676841       0.827283110482683      -0.692512449305099     
   1.10212833150926       0.125419189819673      -0.969022468325999     
  0.351105189387564       -1.00777713653805        1.27997358617884     
 -0.441210898053429       0.867753947694124      -0.435788785062196     
  0.127086672180676      -0.105115628336652      -0.787711042649789     
 -0.546619671279296      -0.163451240200462       0.139739427548536     
  0.323530097631329       9.797194631039653E-002 -0.844127928659814     
  -1.45727307727248       0.253755138745255       5.227313146307163E-002
   1.04497084885872       2.795176566970554E-002   1.43155364415182     
   1.02353365050041       0.175265651951406      -0.783984125158840     
  -1.61486823487947      -0.349206717560408      -0.768919697630688     
  0.853776620905453      -0.268393331935257       0.263130299711969     
 -0.533743843442461       0.212267259866677      -0.247094616334608     
  0.102503352700878      -0.331661902205727       0.410890136642946     
  0.169037294277668       0.764311989457117       0.663361844889283     
 -0.390423471453350       0.672797305958718      -0.710520792452664     
   1.30797911757538      -0.277584503183224      -0.183930635712533     
 -0.706299614925501       3.190470241320351E-002  0.593487767388880     
  4.115754415087854E-002  0.530421117289222      -0.106643682755999     
 -0.543744430212874      -0.957749492162803      -0.520860564137108     
 -0.296180008414040      -0.281791205678722       4.977873683161390E-002
  0.207570702035285       9.311923580158983E-002  0.637589256498648     
 -0.476449006958361      -0.610343055838576      -0.163579592557419     
  0.753716719127225      -0.124498757414663      -0.315479034295374     
  0.429839585031666       -1.42818807868616       0.139174435808231     
 -0.515215696481729      -0.701699064710741       0.501633205398403     
  0.404999847219015      -0.467144526384835       0.877542483219962     
 -0.356140447045421      -0.651117971331697       0.189088531590745     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   5.75642822944440       -19.1582199580185       -2.44446441748774     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   12.0225309089075       -8.85378981421901       -8.11561301797635     
**************************************************
     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
--------------------------------------------------
  1.061703790493243E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.82472520519155      -2.406440493395396E-002  4.271571161313031E-002
 -2.922285583597275E-012   7.92397532961892       0.148779793593294     
  5.516657795520859E-012  5.900966581466314E-012   7.83745516811068     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.52844553218347        7.26908225338973        3.65626139899518     
   1.86397100517314        7.03637751869522        7.65211938020327     
   5.56226445004134        3.15246316214041        3.63530568945933     
   1.58763944596751        3.16125300315290        7.54472892210066     
   1.37630147282829        3.32440596934489        3.82146124891631     
   5.28862311539510        3.24874095506487        7.50062950211580     
   1.61486617744210        7.23142127597681        3.69362894835994     
   5.57832534207696        7.06643467324892        7.78172805369278     
   3.46146335819561        5.24209755904622        1.79150259962867     
   7.51449994098856        5.33323960844777        5.61411583389987     
   7.41229283182158        5.17776852937882        1.75674418036203     
   3.55276177473051        5.24824181153991        5.62768690943326     
   3.48218161089387        1.28582816371642        1.68128949481676     
   7.44602817725533        1.26139453089540        5.64981910829370     
   7.41407917810435        1.29194139713359        1.62570875755185     
   3.55522279291945        1.23332189355992        5.57412389193446     
   3.79234117389349        5.45175151158135        3.70452380612530     
   7.79196272223782        5.47160263982941        7.64836674706169     
   7.14199684619961        5.02707665911371        3.71525316652154     
   3.55558846015235        5.01563436142502        7.65029436681784     
   5.44150226340629        4.98782783987687        1.32022957512027     
   1.60043547466891        5.46654085194098        5.57471133949839     
   1.62066226051734        5.52876172036892        2.12744991538366     
   5.49100081592179        5.20058492793031        5.78012725921770     
   7.75950209684667        1.40096039965547        3.66924578064085     
   3.70305560816158        1.45933065991326        7.54493672435297     
   3.29011218759323       0.987325538568765        3.59045477977385     
   7.22155081915735       0.968045436043912        7.58097582197014     
   1.47368642307360        1.07614622910653        1.40070052515488     
   5.50017827349208        1.35453184180720        5.21597391853688     
   5.47023898244587        1.41857992746141        1.93629379330846     
   1.54046267225289        1.35294214937753        5.93153820532598     
   7.29266612083111        7.20136701142747        1.98432291024157     
   3.57431234962533        7.23218723837426        5.79244257030264     
   7.74661588174426        3.27302187552374        1.56934568078148     
   3.28491832056738        3.24657045183751        5.50092738388543     
   3.13188340993470        3.33267157540713        1.90698872573508     
   7.59085324309373        3.31893547559995        5.77139009483059     
   7.34231163097344        7.28837417043778        5.26164726934700     
   3.74132689219289        7.26450650456488        1.52403830270176     
==================================================
     Total energy (eV)
--------------------------------------------------
  -278.098409287966     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.485545881398265      -1.084566422956507E-002  0.404163470279514     
 -0.710314175036520       0.903276881767486       0.123750504563659     
 -0.609487740049280       0.785228499986225       0.111985644441131     
  0.226817318298775       0.431929250806783       0.101861476641193     
  0.924251713638943       5.103663090680505E-002 -0.578187523496829     
  0.967446363163506       3.462766580227719E-002 -0.273561562194726     
 -0.705306361679285       0.723478002860308       0.439986504531278     
 -2.033380242288495E-002 -8.700970771852794E-002 -0.801409775471311     
   1.57868511937327      -0.359178425093795      -0.282934280892861     
  -1.91495563808886      -0.658024046212284        1.26597294034511     
  0.603946814818259        1.30130190358923      -0.308478056707495     
  0.344105805940848      -0.263249801282578       0.102880156920487     
 -0.475820210122668       0.522635114091812      -0.351884173769277     
  0.206585492556816       0.125182447730587       -1.01708637856365     
  0.625874727156699      -0.785889062853828        1.34916170347847     
  -1.03691624726089       0.921724976590476      -0.303987807798067     
 -1.857587360966138E-002 -0.132490263900171      -0.252248342454594     
 -0.463637779837091      -0.103137101374873      -0.240088234279027     
  0.392484879149161       1.160185382562021E-003 -0.617799243631328     
  -1.46701267406041       0.254774706615738      -0.626186470827925     
  0.995350744578752       7.378076740897693E-002   1.39393247170878     
  0.377561976371761      -3.709307102434603E-002 -0.624166170289995     
  -1.41065662572748      -0.571365525892874      -0.872108897124029     
  0.622025326705254      -0.193928709854388       0.467180494736367     
 -0.444186549769047       0.405739635824684      -0.424515495216229     
  0.145986196088084      -0.167931330868815       0.105593926184516     
  0.276379935487381       0.657730038453918       0.388658820625170     
 -0.521824335720733       0.547804091864579      -0.837201950007030     
   1.33616093778495      -0.201825529251860      -0.232563873831425     
 -9.144758220088700E-002 -1.994339995727353E-002  0.711839554811783     
 -0.200439340079639       0.364497615042465      -0.300214328846452     
  0.424515541476797       -1.05610771568859      -0.397648649817548     
 -0.361977560139559      -0.282823307173817      -7.613765267767610E-002
  0.380873100948409      -0.357402001233303       0.529513431029098     
 -0.629493298258036      -0.444126408351481       5.626391067816010E-002
  0.783480397990533       0.289740166776813      -0.251422223003299     
  0.504992503428799       -1.06264696464619       8.343204071436292E-002
 -0.474747780358290      -0.361033564682423       0.481534798421890     
  0.426885632498589      -0.651668026974313        1.17198613640932     
 -0.107631304822829      -0.576625125444377       0.370092169647299     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   3.64962919947766       -19.8314817963039       -3.18542660706697     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   12.5418371280380       -8.16780690193232       -8.61003425569853     
**************************************************
     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
--------------------------------------------------
  1.061703790493243E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.87972255810786       0.198127188926691       6.381049199563761E-002
 -3.055126559684673E-012   7.88697600200487      -9.025865291726094E-002
  5.576742288303312E-012  5.774090083811927E-012   7.83052027844086     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.40315890677130        7.43032381387559        3.66111851548661     
   1.37342768992349        7.37322938931953        7.36978811020290     
   5.24963094542807        3.51564649226599        3.68472733614994     
   1.62680469871806        3.32122334870260        7.49845818676032     
   1.72563841687179        3.32367035075800        3.41178030451939     
   5.70266489529853        3.32264122071482        7.60681329220369     
   1.41346305567532        7.34061517986481        3.53275732650057     
   5.43523079517561        7.40129180668488        7.35421519712904     
   3.47255598975404        5.44335527281468        1.54597685717560     
   7.42183389737299        5.46872467644143        5.49758941428894     
   7.46810882606499        5.47866426516391        1.67049647435510     
   3.45692571703938        5.35909438092954        5.51774640836780     
   3.51694321344796        1.53111873146661        1.56320363682364     
   7.47421918553764        1.57860332481068        5.53161202136653     
   7.47736522014018        1.46201103168175        1.77216778691054     
   3.48412033532527        1.42710322558329        5.51307327644953     
   3.69442740512090        5.67037505212446        3.53507218032507     
   7.65085650408279        5.57173329149666        7.39005450209046     
   7.23730346379166        5.30285094876827        3.61054097557295     
   3.05433597374493        5.07793941644556        7.42019583764228     
   5.40208938716988        5.43637003551642        1.35557455080359     
   1.47140670193291        5.65364064722919        5.11281317031399     
   1.51815576168555        5.47145677015558        1.90362728515243     
   5.41457424277734        5.26666384153791        5.70476359367015     
   7.71217135135392        1.83160868790743        3.64405219285479     
   3.84572354850442        1.64988085052510        7.47472711186563     
   3.15924327194100        1.25779422503773        3.57211251828902     
   7.17821930291651        1.26687974347078        7.55443692632470     
   1.55620208568471        1.30197539978526        1.46033536400665     
   5.46523273168531        1.46489147334286        5.36838522926664     
   5.50562908487431        1.64236506912657        1.96599347842923     
   1.58371739886550        1.35586130576111        5.89296314925342     
   7.18811069060808        7.44304394660767        1.78223468989866     
   3.52700653277490        7.34310015239057        5.74683036727082     
   7.61428925006128        3.43850862249729        1.56158615122415     
   3.23200371281981        3.51730719189632        5.38440906798511     
   3.49827454566914        3.49306998751660        1.69893563612883     
   7.52431104532843        3.49640997069613        5.82434990663120     
   7.24782982443041        7.43246096262934        5.29574237606676     
   3.56955602573616        7.36884458942477        1.29968824241072     
==================================================
     Total energy (eV)
--------------------------------------------------
  -278.332477745604     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.191715887110353      -5.653468562470460E-002 -0.886719165872143     
  0.489448180538782      -0.687065321817696       0.192202671799940     
  0.992645553161969       3.943087703411056E-002 -0.373729187261899     
  -1.05602410765473      -0.649744547798499      -1.138622773696830E-002
  -1.42531841381705       0.584651361931166       0.316710561411855     
 -0.266582482941384       0.586942791665434       0.101581226258229     
  0.406740087843368       0.288690573801806      -0.498882063569857     
  0.220208648183291      -0.199767751378815       0.518008534234118     
  8.182291299076154E-002  0.453777555692971      -0.246114897149912     
  0.520687654267490      -0.152497688243536       3.603088314956296E-002
  -1.10371446718012      -0.453917256694024      -0.730264225289672     
 -0.907606201516847        2.19032169259666      -0.195265792961533     
  0.521848795002221       -2.31248179751367       0.718213213221585     
 -0.361165660986836      -0.621409142308382        1.34467116766032     
 -0.807344520052588        1.51691273186494       -1.47966886320363     
  0.129583490486518       0.377503153533590        1.04449927016489     
  0.107763638194926      -0.461255022341621      -5.990950542165579E-002
  0.179753359669728       0.444622284275962        1.72344215852499     
 -0.659337910865479      -0.372890153863016      -0.791067729988644     
   1.07274438207035        1.55726960000949       0.611069227120457     
  0.961355909468290      -0.507292339112418      -0.237187810889832     
  0.379392332387798       -1.13047259723970       0.969314349952009     
 -5.010596327938354E-002 -0.119094807912703      -0.367227075164871     
  8.162488091146665E-002 -0.151389334164362       0.310866548764006     
  0.201113622572611      -0.392985238411698       0.383761878006825     
 -0.244315467739039       0.206028835227376       8.743625722423856E-002
  0.580213890899022       0.240490185202941      -0.205967289456143     
  0.394043114445808       0.176125823443730       0.118572219209905     
 -3.008890079519592E-002 -9.149029633580281E-002 -0.508751695442343     
  7.618217666663830E-002  0.753504654657237      -0.498303140381093     
 -0.412273305364499       7.833756879217785E-002  9.574453259681240E-002
 -0.909636292106316      -0.126914430901115      -0.490927759927863     
  0.547841931907318      -0.578514639399056       0.256796539033234     
  0.178732978223131       0.176357569602915      -0.183009752170009     
  1.674616416223399E-002  0.944413193503090      -0.519579633639402     
  0.230203454440921       -2.39280524195106      -0.770750606541806     
 -0.169215660304676      -0.375968442494404       0.539420681646051     
  0.131250390554858       0.100062679509464      -0.172521839710226     
  0.226763470321209       0.445896919121775       5.269184475684559E-002
 -0.140651160072981       0.679808735248859      -0.191521783896813     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -19.1840274955637       -5.28296690872720       -10.0016642285539     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.03061000796149        9.27427571042628       -6.16899349442417     
**************************************************
     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
--------------------------------------------------
  1.061703790493243E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.87842575789810       0.196032812868924       6.692825757838643E-002
 -3.065383711676886E-012   7.89080125271733      -9.964907857251169E-002
  5.570364551390931E-012  5.774368005548588E-012   7.82577046279184     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.40417729431778        7.42439383287577        3.64596116386500     
   1.37149311616300        7.37630806248804        7.36191657441394     
   5.24605893604437        3.51281951340048        3.69844369957834     
   1.64665483050651        3.31565753613572        7.48722314879601     
   1.71354999176905        3.32576247988691        3.40177299122833     
   5.70131293309982        3.33351738775374        7.59078281702302     
   1.42353444481657        7.34435976763983        3.52676999397648     
   5.43046474738224        7.38826705812319        7.34026403462135     
   3.46029903854623        5.44094139528802        1.54063507814990     
   7.42424526092650        5.46622345530659        5.48463063902920     
   7.46719037789482        5.48248960190388        1.65953895916759     
   3.44617981606579        5.37426574363913        5.50353747692774     
   3.51850776839179        1.54761739115064        1.56009357518272     
   7.45738879974855        1.58357550445333        5.53821780624852     
   7.48092534845375        1.47356025041452        1.76865395135382     
   3.47825668957486        1.43510193214573        5.52293143756627     
   3.67029647586477        5.69532645817204        3.53508611064327     
   7.62616885635190        5.61655466472270        7.37030078151304     
   7.23752681759411        5.29574217853618        3.60645043319755     
   3.04613435971359        5.06603056965353        7.40872126976715     
   5.38839171153890        5.42904664469713        1.35800872501157     
   1.46063249333706        5.64924545806817        5.04566975370406     
   1.51818185285825        5.47410227525154        1.89274711720907     
   5.38463476103737        5.26479083385570        5.72323300416484     
   7.72478913593665        1.84541908131531        3.64992334575812     
   3.80066633019582        1.69947512592075        7.47991904983668     
   3.16744161079244        1.26651122446417        3.54905436841374     
   7.20653535896936        1.28757505758490        7.55477100494033     
   1.54673432649328        1.28591659306130        1.46374716719204     
   5.48763099347121        1.43732443324976        5.31919491278120     
   5.48941866909106        1.62193591069507        1.98940387318397     
   1.60179226373575        1.30948393951174        5.88540561374812     
   7.15894212369085        7.44767503819839        1.79851400006655     
   3.55869879428856        7.33968061643864        5.73371671908475     
   7.61166211093178        3.47818476331079        1.54529932208481     
   3.21346725184754        3.49313146995885        5.36847200601929     
   3.50061422179250        3.53571820583212        1.69725274247901     
   7.53569315515175        3.49240949159575        5.82192691676005     
   7.25403085587009        7.47149533324564        5.29004496343791     
   3.51018867623199        7.42501898502209        1.31398068447461     
==================================================
     Total energy (eV)
--------------------------------------------------
  -278.284920887163     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.212777043924286      -3.404701432011237E-002 -0.891462300059034     
  0.497067858333428      -0.693917629476215       0.252883666238105     
  0.924804727914404       2.255411925343393E-002 -0.447510562245612     
  -1.24597834636108      -0.801684111069555      -3.858160729266977E-002
  -1.34947910024128       0.591144223302080       0.344624920682559     
 -0.273914766692939       0.612679347672519       0.190534112624828     
  0.373792739778307       0.593312221202971      -0.712975172511663     
  0.308411201370728      -8.579940621556589E-002  0.642446027639545     
  0.162407374631007        1.34226456697365      -0.221259453709379     
  0.314263756363689       0.214260187845298       1.363834603789252E-002
  -1.16078799830760      -0.214804861641607      -0.630730494056268     
  -1.07466979595504        1.39807727155270      -0.226236377387796     
  0.256466153839275       -2.21445104186792        1.05105500685692     
  0.189697572083346      -0.753819311080932        1.01832779296233     
  -1.07397732808093        1.42726982309964       -1.16231752452631     
  0.516755357725807       0.196777597994278       0.412282611744674     
  0.206664856739395      -0.528255803329165      -0.168374302405864     
  0.210385393848767       0.358641946466113        1.74659641539410     
 -0.775744004162607      -0.379126992829578      -0.837821530140112     
   1.12772979867189        1.79086687746956       0.505030081518844     
  0.984409516049636      -0.350825350515778      -0.280935529827460     
  0.479566216383209       -1.33417711580318        1.40098713080378     
 -0.205935884882335      -0.106603114860199      -0.376852734350828     
  0.463014004686557      -0.230955068427811       0.227263864975916     
  0.111929425673169      -0.396853088796188       0.243891011294610     
  7.964955895285675E-002  0.103006136466613      -0.257909271185366     
  0.546857201067250       0.310170462189270       0.294722183718646     
  7.726179660473971E-002  5.684311485134239E-002  0.158001646995123     
  1.084206524168376E-002  0.139328847223866      -0.532639994993885     
 -0.428882438073991        1.01643508596274      -0.130322714855887     
 -0.172101303906722       0.244068906391157      -8.897863845323033E-002
  -1.33864012080360       5.649817708531461E-002 -0.476489148239163     
  0.740636928132749      -0.427375423251455       0.110431785306722     
  3.839320583084253E-002  0.289196564553972      -9.960809409987784E-002
  2.743316148035413E-002  0.425245354135381      -0.496914767078151     
  0.325511515235234       -1.61160923239705      -0.694205272689733     
 -0.161322348452765       -1.10026957605519       0.613505739034002     
  9.310374683416268E-002  0.366501618279944      -0.107888305401305     
  0.263540583448716      -0.200869426715462       3.389303549618253E-002
  0.137616377649117      -9.260606298119262E-002 -0.376600333181299     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -17.2325104380200       -9.19577734244280       -7.07604640468657     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.59625457849073        9.43852194589488       -6.65052700190437     
**************************************************
     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
--------------------------------------------------
  1.061703790493243E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.80338242020192       2.151878784047040E-002 -8.851048587315374E-003
 -3.216575004832583E-012   7.87791105077281      -0.119216243400736     
  6.179078073265807E-012  6.035664172903845E-012   7.93027095975385     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.27571031117876        7.16670805976193        3.46858597854444     
   1.42125334885513        7.30807912944571        7.36403121577847     
   5.41459604609107        3.38879520619591        3.50827968590990     
   1.56152428407130        3.27303178464616        7.42176964409641     
   1.36117595801025        3.20608466149877        3.63332033350087     
   5.40302666444288        3.10979189522659        7.54213686040867     
   1.41882370664990        7.21874943124154        3.30374900717519     
   5.28906463597532        7.02882178042275        7.36297724124693     
   3.39230927887074        5.23765589129342        1.43059749215641     
   7.32880018184735        5.26464833456167        5.42932596472005     
   7.31762764164548        5.24939408335525        1.47173961018964     
   3.37747025663938        5.28755127567358        5.38784648941357     
   3.31841736553105        1.24639156959875        1.54353386543589     
   7.19028687824292        1.29193788188270        5.48143147209617     
   7.13155810955662        1.24898311179581        1.49085284577215     
   3.38826505359399        1.35891888895691        5.42960152321521     
   3.59771812310111        5.33631814409773        3.35536893643978     
   7.53080025625931        5.23857370809925        7.48340988099291     
   7.11717474559808        5.27710892323213        3.42442854417135     
   3.37439383105945        5.00108337257295        7.34028045843344     
   5.28386297058378        5.56726953502104        1.35193590922196     
   1.37184564439663        5.62214296762683        5.25184674372724     
   1.45456018604827        5.00448133755142        1.71419663162297     
   5.28242081396003        5.01459614718423        5.67549683561621     
   6.91321362629235        1.41224211761974        3.53599610068942     
   3.15186817712755        1.30868332775399        7.37366043472438     
   3.65192283530254        1.22042832196434        3.43327074333916     
   7.43099458844196        1.29873575475538        7.51223489163348     
   1.34926398395146        1.45917706522909        1.79966632167112     
   5.25208623954714        1.68938598488511        5.59218152639919     
   5.28187835094001        1.12130910738882        1.02474468828323     
   1.36110580328900       0.918258641873790        5.32699948482652     
   7.49207088617849        7.19495616948400        1.46313678047314     
   3.74608965370933        7.20212282652918        5.49734919429419     
   6.77355359016703        3.24521439814266        1.66710413807829     
   3.08411003913772        3.28813950683971        5.26109878201193     
   3.62539025192221        3.26214312073623        1.47268408020749     
   7.69174271155387        3.29921880032265        5.56445977163026     
   6.91816286410910        7.31853297962528        5.34035472668566     
   3.17459812468198        7.19169751242287        1.19149235503456     
==================================================
     Total energy (eV)
--------------------------------------------------
  -278.442531807268     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.438568384224188       0.117542046215971      -0.384967337857870     
 -0.144007249127034      -0.197879910561799      -0.483435538057256     
  -1.26412724603824      -7.697822508964215E-002  0.718937723988064     
 -0.256031841332965      -0.118571716664913       0.423919578644780     
 -0.217126242979511       0.125281681164085       -1.07634650410966     
 -0.427534831501424        1.12409056594901      -0.182417826089424     
  2.866852973113888E-004 -0.161828094088767       4.576411012874973E-002
  0.172624339816439       0.226016570653390      -0.159000950977099     
 -0.299258448929175      -0.790976618787169      -0.380865764467324     
  -1.53891206018102       0.229352433277115       0.511496545981483     
  -1.25521351508510      -0.762271724223895       0.229099971788220     
 -0.261398210386721      -0.837202907532103      -5.543964481502887E-002
  0.694220579304945        1.37032090685048       -1.72946666011674     
  0.664523927245493        1.21967019274012       0.174687735265543     
   1.24333634358459        1.00649354363255        1.38967086644541     
 -0.993520067031853       -1.32687192700285       0.208533631584294     
 -0.303392076256585       0.266273307982080        1.08628505596231     
 -1.661358510706175E-002  3.711508647579601E-002 -0.894110205885850     
 -1.687485257359509E-002  3.380254876521287E-002  0.741915497473213     
 -0.705119230324839       0.476649371479965       0.633281280084819     
   1.29783763840000      -0.192717865138230      -3.327363011687946E-002
   1.35942142680083      -3.413824225325578E-002  3.348904321786328E-002
 -0.187646310200414      -0.276670445378357      -0.113027124907118     
   1.47897213580795      -0.320800243188739      -0.532974963416789     
  0.304243459587623      -0.499982751961670      -0.554257669004485     
 -0.297793528027800       0.383618992325381       0.671965076335583     
 -0.195335383748720      -0.212672983517816       0.618086385561044     
  0.378453495440939       0.115103249747690      -0.795564963071352     
  5.839588158863928E-002  6.894509308084250E-002 -6.606759876918003E-002
   1.01534261581029      -4.719942090480384E-003  6.325705074847032E-002
 -0.847022488096262      -0.590977188707119       0.988456581959667     
  0.392986871578202       0.440986969764924      -0.301404478843997     
  0.134511860972673       0.266640121861565      -5.946885221340519E-002
 -0.562797599833088       0.645694092931755      -0.418940648197585     
   1.61109006515036       0.178906184012789       -1.32632521291846     
 -7.872490413850410E-002  0.328964859562118       0.194772426236575     
 -0.162067651549554      -0.327593541450589       0.293876270857360     
 -0.710293504433058      -7.721189282180757E-002 -0.216631101523701     
 -0.119335575157787       -1.73540117066669       0.330562329882570     
 -0.391376283850436      -0.123113312078571       0.398535397923165     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.78726308281303       -22.7776444364644       -11.5823976617977     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.999040154884507        9.79818639294760        3.97460735116545     
**************************************************
     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
--------------------------------------------------
  1.061703790493243E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.80008075393367       1.908103491325955E-002 -8.232120585484986E-003
 -3.212961269480324E-012   7.87915271459834      -0.113939689859882     
  6.184525401576052E-012  6.044834991592805E-012   7.93681411252575     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.26294990696454        7.15383390589725        3.47136503987674     
   1.42129554831843        7.30270185595126        7.38181980235782     
   5.40190127628435        3.37739935656220        3.51874071881546     
   1.56474256398551        3.25910102574701        7.42194878546450     
   1.37093948917263        3.21665050784721        3.62923273406476     
   5.38606338187909        3.11364250117501        7.55915824327786     
   1.41864371670927        7.22526896059108        3.30738407876740     
   5.27874071073078        7.03403494481747        7.37625866693454     
   3.40354627699043        5.24038809595043        1.44757221165295     
   7.31626154454880        5.26245187499165        5.43479411234561     
   7.32520306593678        5.25724475089067        1.48357911582844     
   3.37913147909652        5.28989885336240        5.39905013728142     
   3.32714561222480        1.24565068525981        1.53202380678475     
   7.20120081831398        1.29338913994995        5.48553697806195     
   7.13858825630337        1.24335398682257        1.50117308755988     
   3.37973953786790        1.36450466082619        5.42712914683685     
   3.59032115186660        5.34769428745938        3.34919212025664     
   7.53357437289704        5.22887359911670        7.47695624799287     
   7.09037782016487        5.26778838690467        3.44837067601464     
   3.38057376088061        4.98261896703941        7.33180600038647     
   5.29647729481714        5.61279271542755        1.35699519349623     
   1.38074480780479        5.64181179856686        5.24648221842390     
   1.45580206251838        4.99102816802180        1.73204058322134     
   5.31398355477849        5.00073870119846        5.65854624407798     
   6.92103609509961        1.40662976728378        3.54427813222038     
   3.18921487974499        1.28992681219577        7.38787984382999     
   3.65178474812951        1.21902122074698        3.41699748239822     
   7.42525345849945        1.25327203761694        7.48062339459270     
   1.34228756289536        1.43776667885172        1.81260367558625     
   5.26093237681968        1.67359238457396        5.62510876164568     
   5.24628346003199        1.08478049361803        1.02408383153675     
   1.36717387794835       0.905730186225178        5.31720648902799     
   7.52171277382290        7.23116919630808        1.47438194873947     
   3.73516364212600        7.19962697143589        5.48750024786529     
   6.76965338301924        3.22171274356714        1.68228224103605     
   3.10355657045716        3.29547012864282        5.21659048713129     
   3.62998025955641        3.25233426888771        1.48809673520907     
   7.66576565356277        3.30279844874564        5.50915086806417     
   6.90172238568311        7.30145951149237        5.31559573925882     
   3.17355492855885        7.18877353126700        1.18650524985527     
==================================================
     Total energy (eV)
--------------------------------------------------
  -278.532522526493     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.526662774097817       0.268493469205801      -0.374024476084232     
 -0.140598531791137      -0.234100134781207      -0.555218712348450     
  -1.15304236698249      -0.119594254411224       0.752475957035949     
 -0.326610370880400      -5.089883423490005E-002  0.356086259504325     
 -0.301685608161138       9.652042313774084E-002  -1.21950010886918     
 -0.310472762513815       0.979957794383545      -0.155935005465471     
  4.927903199038514E-002 -0.199131828381983       8.168273453083966E-002
  0.220110667174662       0.283217157401290      -0.422483706449921     
 -0.438195197589262      -0.786159057944098      -0.772381059123243     
  -1.10682559490548       0.445527983375482       0.381314209458186     
  -1.40604618293785      -0.599009380963612       0.164177566603820     
 -9.453957987420086E-002 -0.820877827239258      -0.332592831425993     
  0.394789671160152        1.16716073184183       -1.46481626772733     
  0.332597037283841       0.718458734346532      -8.889158133007306E-002
  0.680484490334310        1.18791612436133       0.954849210792818     
 -0.545455105167314       -1.47557900811034       0.159265498253930     
 -0.266695808130779       0.225305441125187        1.33155727911311     
  4.462313377945564E-003  3.844004615175918E-002 -0.525905460213687     
  9.054271808113913E-002  5.958689413851602E-002  0.335239095229370     
 -0.651023986486961       0.450140817295678       0.864486596203729     
   1.17691156852729      -0.469573389187884       1.979723013357706E-002
   1.04598169323559      -0.227541581138376       0.141120597579728     
 -3.821429461795479E-002 -0.232505085255784      -0.212934307069654     
  0.925792844394126      -0.264999220558204      -0.376682418845361     
  0.235909019466956      -0.497087830794067      -0.576352182615933     
 -0.586071032594731       0.508437194492631       0.428509483243491     
 -0.189661943317699      -0.219507111173123       0.808497548638418     
  0.309883954035918       0.274828603661320      -0.155817170089452     
  0.294114214405357       0.269950027469515      -0.197243637875341     
  0.803138635825471       9.744273752258080E-003 -7.316233613466851E-002
  2.357214826150865E-002 -0.285888147627921        1.06151547126396     
  0.369208416647574       0.611545096843133      -0.152721004824679     
  5.052423261344111E-002 -0.643568219643426      -0.111734965032041     
 -0.494223553158580       0.647050667768857      -0.287920836763703     
   1.58202306931078       0.459383314166051       -1.45678745893389     
 -6.778149829375059E-002  0.274440390364327       0.424263326943595     
 -0.153858592829639      -0.131559606009395       0.209270323531716     
 -0.441436844252568      -0.194338935472239       0.161557017503470     
  3.509732751194396E-002  -1.33862641998246       0.443609832363101     
 -0.438312205351285      -0.189241376699582       0.428395067529493     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -8.62579500405735       -25.4281265648145       -13.5272995893358     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.264217537961684        9.14638360203381        4.76520673429722     
**************************************************
     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
--------------------------------------------------
  1.078281929808990E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.92237240411602      -8.120150154435699E-002  5.746487083324916E-002
 -3.123439411589281E-012   7.82434620209975       5.573532484421813E-002
  6.264143583683965E-012  6.014621050113541E-012   7.90818239033875     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.77133391775857        7.05540916962908        3.39686200167016     
   1.55276053311207        6.94156720668309        7.29929970498264     
   5.52327443150639        3.01469245454816        3.71647191168969     
   1.32611092509322        3.29004787295430        7.44486533378102     
   1.42460969991559        3.28530223508357        3.48186431518080     
   5.43191850410707        3.29358296661690        7.48048428069536     
   1.74295775838627        7.10898770561516        3.43333771466893     
   5.60310999084553        7.28696778648701        7.39981825930254     
   3.51678195178868        5.15215408285972        1.51758004011130     
   7.37812736840152        5.11564451785760        5.39476105786273     
   7.37221692660778        5.10207001757611        1.56980334531966     
   3.50284243268079        5.10589146746422        5.39012430417059     
   3.54646263660334        1.26915473619461        1.56683103502814     
   7.55053137645388        1.12695116637886        5.42383218515442     
   7.48890874945289        1.15221202277731        1.51151129802287     
   3.49733512530280        1.19158780867717        5.60023332231233     
   3.66046604671973        5.50361334779511        3.45625814614067     
   7.54896027449335        5.14917753600226        7.37734465759810     
   7.17317413157032        4.90440270786511        3.46681527006561     
   3.31398528184597        4.81139915370587        7.48489682303618     
   5.38720114687764        5.48585760013983        1.35975805409205     
   1.38407826732901        5.33863989029978        5.21634325987860     
   1.52074787984853        4.86540175720025        1.69073487959415     
   5.36412737177468        4.74543701704218        5.55615276705521     
   7.38464948180098        1.31237172762780        3.40927213552567     
   3.22757853147012        1.61046660880309        7.57820452718877     
   3.82824897188241       0.945998624760898        3.65432683149648     
   7.62539624592696       0.797256355827319        7.44374461401655     
   1.59327527089524        1.36442476055870        1.90836274312714     
   5.52812975624919        1.42330463655934        5.84647172435662     
   5.54316130403343       0.968220256555900        1.47456581885801     
   1.53750904302809       0.807609218530027        5.34580044288204     
   7.83961389810465        6.97235210307120        1.71459310617801     
   3.84092082589610        7.03134942215644        5.90454083333263     
   7.25459509098913        3.13921290236317        1.19975168536324     
   3.21221601832614        3.10752292381143        5.12570332725615     
   3.92130155165774        3.24404370036902        1.84133933107462     
   7.76843719803933        3.08479414647904        5.54739982407968     
   7.10100926038985        7.08948871979589        5.32847258866558     
   3.25061486309044        7.09664778786824        1.19489442264599     
==================================================
     Total energy (eV)
--------------------------------------------------
  -278.412996595715     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.49879283115650       0.212703768869003      -0.250889216789500     
 -2.905482777020989E-002  0.131539639335271       0.488816994889359     
 -0.498013542268466      -0.225121422451642      -0.252100521225639     
  0.397259520658255      -0.265005006611436       0.109637935160470     
  6.990688408449452E-002 -0.423090231025933       0.131622408310022     
 -0.294951907104601      -0.237767628605918       0.441146820223789     
 -0.117785967894293       0.196069297999581      -0.371696927560080     
  1.508595001138870E-002  -1.02755785867217       0.825175372660507     
 -0.649777577026758       8.776270355771189E-002 -0.199680218137904     
 -0.104049204203390      -0.611168464199606        1.19221201579679     
  0.831212265008686      -0.520485626639656       -1.82530505652103     
 -0.970170759239909      -3.940501619527489E-002   1.27047667499830     
 -0.331697055901781      -0.391102420196184       0.435446198846424     
 -0.823700544411848       0.539866666350889        1.05725464230702     
   1.11222914982933       8.839672971336877E-002 -0.798182981924111     
  0.424285964699688       2.174146868504312E-002 -0.987566431640002     
  3.576084229189238E-002 -0.103759733649560       0.386411643167732     
 -0.133312465982540       0.437700478006853       0.579034432701285     
 -3.104921966352471E-002 -0.208158013360558       0.173408784195038     
 -0.135851624306847      -1.232454168181112E-002 -0.753817878913654     
   1.50971653323728      -0.116435318203865      -0.263753829011653     
   1.52235361526325       0.372181310524020      -1.678281291469133E-002
 -0.189515690448093       0.220242189964785      -0.301865388618783     
   1.09174473206516       0.312293733731766      -0.177654094926619     
 -0.353097291854809       0.279918415574762        1.40315139724487     
  0.428366562182104      -0.296069075577226      -0.682159527721425     
 -3.193256069247789E-002 -0.241861347249365      -0.728236937852665     
  0.699802962712788       0.819992236889988      -3.535433450710809E-002
  0.244032096247866       0.518467886501637      -0.646499424817912     
 -0.406548303764007       0.451801084917659      -0.534824352643589     
 -0.681069930245301      -6.581698483099709E-002 -0.474727845287916     
  0.567317701556133       0.262001808568659      -0.110014951287293     
 -0.451079093034964       0.700813533246976       0.202489545070283     
  -1.19696722057774       0.160234993008498      -0.737139096600627     
  9.567591038305705E-002 -0.494434908201122       0.644209963011070     
  0.221150472677995       0.505071055431274       0.417758716030945     
 -0.422518481960269      -0.536928164309054      -5.021040968837481E-002
 -0.367889429909061       0.158641543450716      -0.151621946807124     
  0.384919719665068       -1.11581010264720       0.137860857662878     
  7.792394107074696E-002  0.456692234292810       0.445412088681362     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -35.0494014659360       -22.3143217237677       -20.3895738618915     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   7.67393123559617       -6.08775779498560        3.04758609027821     
**************************************************
     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
--------------------------------------------------
  1.078281929808990E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.92969832192876      -8.109946480367039E-002  5.820578006688332E-002
 -3.127160617960959E-012   7.82470602403017       5.120141446178953E-002
  6.263683307365293E-012  6.003064180590474E-012   7.90430758531261     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.77008493822824        7.06115883457244        3.38174427215961     
   1.55670334707447        6.94045061912912        7.29803427181894     
   5.53554292323917        3.01845289955163        3.69666044970318     
   1.33591804888933        3.28561995349768        7.44171680059810     
   1.42164506813498        3.27326598993384        3.49518500505417     
   5.44279122442088        3.28315683706632        7.47099191002967     
   1.75178167147210        7.10779996427370        3.41856754310448     
   5.62191608040037        7.27809920927857        7.38486584603542     
   3.52244207397020        5.14748009042677        1.51394620552167     
   7.38626416353981        5.11313670485187        5.38908456916177     
   7.39004038147035        5.09992861691559        1.55258886708670     
   3.51435055250052        5.10601597446099        5.37883069651418     
   3.53382786876894        1.27334065176762        1.57132119320534     
   7.55256653496188        1.12531735202403        5.42246979314906     
   7.50080526735038        1.15772923846349        1.50661088556808     
   3.51839246765827        1.20621491753616        5.57968061007739     
   3.68701857115941        5.55090977020551        3.44939746203364     
   7.55426196004020        5.17551904525835        7.37128736477488     
   7.15903583444636        4.88119698616495        3.48276377495811     
   3.35297413598133        4.83407737058733        7.47081369346038     
   5.38024032969342        5.43573693474906        1.34515258235163     
   1.38212411831001        5.37042958413810        5.20038521902965     
   1.52248672985071        4.87972344709151        1.70269075754094     
   5.38387577508577        4.74707689128625        5.52600817764290     
   7.37721702468111        1.30913282285414        3.43568296786670     
   3.21089748403623        1.61732778915122        7.55881485912613     
   3.81387896319195       0.940192431673441        3.66838841926558     
   7.61910219298404       0.806213265818952        7.46870840250930     
   1.60162594405871        1.38709697435766        1.93345591659410     
   5.50796075634190        1.43131935553418        5.85014477102498     
   5.52651901873537       0.951329442043262        1.49852197134351     
   1.54282581279827       0.798921256555683        5.29712984795379     
   7.83814497579901        7.01152394720097        1.72933358455882     
   3.83924999644161        7.01462090271167        5.91211678145011     
   7.28345312726647        3.11191557358614        1.15453744835120     
   3.24879271057842        3.10308750741089        5.10231067557999     
   3.94776521442475        3.24518977395231        1.85668143592545     
   7.77199971975428        3.11506295058809        5.52881963719973     
   7.13049165634449        7.08928572771908        5.33995290528840     
   3.24654202335459        7.12372133524858        1.17304339161468     
==================================================
     Total energy (eV)
--------------------------------------------------
  -278.437095025809     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.26373320531237       8.777285102479952E-002 -8.949791938131774E-002
 -9.825992688949615E-003  0.263042731168093       0.305911711991237     
 -0.451038711534115      -0.271103026846277      -0.187887090008111     
  0.389399710467833      -0.159608040918843       2.553072820413058E-002
  4.814400357911838E-002 -0.282143719033646       0.122693379226444     
 -0.340801660676806      -0.100507606551193       0.424758847204369     
 -0.198197415379771       0.175838344956015      -0.361500359329583     
 -0.121489345084164       -1.05397332436528       0.915425303528995     
 -0.646303322534611       0.343956175283749      -0.155149755514913     
 -1.325691004654105E-002 -0.417096270258261        1.19986401780235     
  0.665573301313236      -0.395748111320538       -1.24191061948466     
 -0.799080390053946       0.136424673055623        1.19540819099746     
 -5.769910519445030E-002 -0.383898297960654       0.239562196127828     
 -0.595008327128657       0.758218319872914        1.12771143478393     
  0.704124852269506      -2.274822662469611E-002 -0.148335304599653     
 -8.735916231275291E-002 -0.478534892364193      -0.620902731242277     
 -7.779797926006818E-002 -0.353653118297723       0.369663424108929     
 -8.008254317477383E-002  0.350606929840750       0.659146287596535     
  0.155054092860234      -3.552923488750561E-003 -0.587403635303346     
 -0.402740229965326      -0.246961134284286      -0.693799440498552     
   1.74661397317981       0.157023793612357      -0.266162278195238     
   1.57949543019589       0.158952924040564       3.992556663881122E-002
 -9.826656838329756E-002  0.165883253298631      -0.352242869459490     
  0.894823619478180       0.254216489854522       1.694748169341396E-002
 -0.313769345046914       0.329445905800092       0.825747231670180     
  0.460393515189013      -0.266013629059999      -0.509070419679728     
  0.126059961716738      -0.271881150254152      -0.968531688838586     
  0.820255680297254       0.781009059863735      -0.467267101764683     
  8.189955088157985E-002  0.471695224922741      -0.814182670982094     
 -5.948727065117757E-002  0.329806190552631      -0.554217916510787     
 -0.312722045968799       7.449930965982761E-002 -0.593574511266572     
  0.452684871653361       0.492984111828762       0.193106638920423     
 -0.494342564701661      -4.229597014432049E-002  0.159856247853301     
  -1.12145306819522       0.454607240952895      -0.795791568485020     
  7.522039556845170E-002  3.017797274948175E-003  0.812848909820382     
  6.444906121501572E-002  0.711641038085379       0.401626055472088     
 -0.670268008680198      -0.477855544155899      -0.195338981662081     
 -0.316304347954595      -0.294718725298730       5.043866584937971E-002
  0.120385530520396       -1.06984956383389      -3.872459138675093E-002
  0.150445578746956       9.223876433934178E-002  0.560094327770053     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -37.8154712314781       -22.5774933104578       -21.6864473262023     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   8.01206865330774       -4.90063028690330        1.38060891376611     
**************************************************
     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
--------------------------------------------------
  1.078281929808990E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.90820993821949       0.113299946256404       2.950923774890004E-002
 -3.147245017706039E-012   7.80840670549406      -7.809805516231076E-002
  5.772824542292207E-012  6.975864851845429E-012   8.00145423688565     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.74986117391186        7.36195097014240        3.22421079881774     
   1.84770887184381        7.11130232469162        7.13419488354839     
   5.78221421126677        3.61836656917702        3.46639506430628     
   1.85871730023910        3.29505648439446        7.26837856773260     
   1.83669978298280        3.34388241006991        3.29846283921367     
   5.79054477479712        3.46793513753347        7.41359589610054     
   1.69023544014289        7.30340076758526        3.26670957134883     
   5.70899009106324        7.29238251999294        7.26359029893514     
   3.80191846766073        5.30692713230645        1.32479748553121     
   7.74160268732776        5.31693273273852        5.34337824499928     
   7.76251118839477        5.44223789831630        1.34456987509922     
   3.74806445440453        5.26779948139014        5.38579048400698     
   3.79842068527276        1.34370465120893        1.35059305635906     
   7.72402725810267        1.43470563643493        5.37680897470378     
   7.75634285837063        1.44343320876817        1.31559247721910     
   3.75751150384851        1.33020006026181        5.32004262706354     
   3.88305931840000        5.50730211363294        3.38499158818449     
   7.84039045693184        5.04681770305321        7.24790305349470     
   7.49266932409915        5.71701956594270        3.35513172839847     
   3.69052753809006        5.15682154866499        7.30365751679955     
   5.69179033051099        5.64235352950948        1.28221190663692     
   1.78970848437116        5.57694267427308        4.94316218104332     
   1.84520675970281        5.12820552935097        1.50837665645908     
   5.75202425852434        5.00707726774405        5.48748460309387     
   7.68855506576168        1.33289457065184        3.38773782618512     
   3.98849914073363        1.35342300315139        7.35249331238035     
   3.67454504277706        1.30381053446997        3.30980793983577     
   7.83349366377951        1.77215785897809        7.35785510834912     
   1.84424247976009        1.72919244284375        1.19330654469696     
   5.83916077921135        1.71795915119188        5.30508663481958     
   5.84083405070842       0.896163388655403        1.37022260643944     
   1.85548231405200        1.07964422259434        5.36192541325072     
  6.744454581691935E-002   7.20904509510963        1.03480801755218     
   4.07325949561314        7.28072467703626        5.44981821208775     
   7.51932054051062        3.39539048831587        1.59542122260088     
   3.55472761011988        3.38201193029816        5.09185752698223     
   4.03837763450503        3.32574988431785        1.43017884066960     
  0.257377993142695        3.29976257583471        5.05621424675083     
   7.49275328492409        7.23622636939267        5.55977929773844     
   3.46407929291349        7.24291846613383        1.11880729191852     
==================================================
     Total energy (eV)
--------------------------------------------------
  -278.427380637022     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.451496727723563      -2.443972655140820E-002  0.857446472545838     
 -0.183777084610272       0.424713714418493       0.320765390729206     
 -8.270914651378689E-002 -0.705707732407144      -0.488655103334907     
 -6.454338381193080E-003 -0.307029751325775       9.298117968757330E-002
  0.276044665020368      -8.674517257741185E-002 -0.713110577013750     
  9.441582810593600E-003 -0.618738173081095       0.305263046419741     
  0.440028295097938      -0.255115731482093      -0.582766778494008     
  0.163620100177035      -0.124721740635397       0.338676797195464     
 -0.930640723145898       0.101637988298824       0.865747484395341     
  1.957757374571749E-002  0.587353473770789       -1.13785642056027     
 -0.517554706332528       -1.66534097124346       4.714409916181926E-002
  0.557495468514219        1.16826077203088       -2.51904389655902     
  0.156408412963041       0.447095208762301      -0.597375680575078     
  0.844456272985201       0.326683852372940      -0.201790701632740     
  5.282154429978719E-002  0.663521785288311       0.699156160496454     
   1.40962254142998        1.71063056463976       0.260430973569132     
  0.395401610376418      -6.133079916287051E-002 -0.761143697771007     
  0.429052908403441       0.298108413777017        1.34809128714228     
  0.514941562756121      -0.722088996021258      -0.364962741438452     
 -0.371892671785434      -0.137351030232180       0.936025984719157     
   1.26223412005182      -0.209214038508410      -0.536396044743680     
 -7.891609486544197E-002 -0.429761474710595        1.38367355072934     
 -0.587812608200690      -0.306969351179980      -0.277504458509141     
  0.110309296943658       0.160309650162286       0.247038582411349     
  0.417892601986501      -0.486450423693939      -0.597455908037507     
 -0.308007128583694       0.751861519116660      -0.298673732348562     
 -1.273020508479092E-002 -0.281582739452044       0.385079338433770     
 -0.486996046018012      -0.345186815999706      -0.109558942206877     
 -7.731923438898734E-002 -0.444910730168306       0.412148882008140     
  -1.10663715583803       0.111869348838884       0.106506237495677     
 -0.852720659666403        1.38294771441205      -0.421675457442924     
 -0.880657631641398      -0.203602573417014       0.246807074613490     
  0.696384940233985       0.232271730414561      -0.382850750314368     
 -7.059607472223613E-002  -1.21146607489727      -0.131334546150410     
 -0.315351471138125       0.678117043032553      -0.106511437706367     
 -0.144389228022640       -1.15083005170183       0.553373086844770     
  0.542597219404511       7.312349217361976E-003  5.880369427824145E-002
 -0.801780295565251      -0.368763803318907       0.483831305046072     
  9.939259242373007E-002   1.09350342249273       0.189802341591138     
 -0.120640101179680       1.183906103648934E-003  8.956052599378979E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -47.0974205506039       -19.2681832393801       -53.9417712075310     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -12.1717387635427        2.00529685639384       -4.21300312384943     
**************************************************
     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
--------------------------------------------------
  1.078281929808990E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.90439971093579       0.117623386239737       2.066803249554048E-002
 -3.145738540597582E-012   7.81219382147429      -8.578429311823663E-002
  5.772200893019116E-012  6.969937330009447E-012   7.99785300543595     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.74147246118159        7.36030881376319        3.21499181669772     
   1.85091101326021        7.11888922936568        7.11778937491839     
   5.79266604586303        3.64433940674069        3.46070654054734     
   1.87154826195389        3.30778260239101        7.26399734996209     
   1.84229074959231        3.34043479100489        3.28372578887907     
   5.79511039004953        3.47741078762528        7.38719794341555     
   1.69276472602529        7.30597313916516        3.27093330310013     
   5.70748712698408        7.30336941471916        7.24394931316147     
   3.79915892576770        5.31575282242869        1.29918538668856     
   7.73889575747402        5.31580538191863        5.31629347433679     
   7.76363514428972        5.44650731045889        1.31755485356053     
   3.76472038501180        5.28046430492092        5.36596062204380     
   3.77693733787023        1.33592633117009        1.35503756576280     
   7.72234237963347        1.45358770596745        5.35344324898747     
   7.76746949289894        1.43962122263970        1.29856588893015     
   3.77706929010262        1.33497694673630        5.29810763716633     
   3.85971034688718        5.51504780175417        3.35926656306699     
   7.78477865054060        5.07189722101629        7.28054202044116     
   7.53830481388232        5.73585361705277        3.32417020226706     
   3.69511334399022        5.16986791238925        7.29840497110245     
   5.66351207245309        5.63943055072732        1.31508262243370     
   1.78317035158098        5.59040155423288        4.91126521466922     
   1.82777593204657        5.14042892973778        1.52205356930851     
   5.72962749167755        5.02251625905641        5.48283495907203     
   7.68285053737037        1.30515058610890        3.37452904575603     
   4.02354588296829        1.33982138532779        7.31327097665028     
   3.67937160444773        1.33214761330922        3.32599047647613     
   7.86146074535568        1.76938896129445        7.34572522405639     
   1.83547201054528        1.68089164000898        1.16306495342004     
   5.79994207022397        1.75006086532108        5.30992857856706     
   5.84369765612457       0.882381923812277        1.38630058926410     
   1.84839536609990        1.06758811399756        5.32394479783094     
  7.154361959069273E-002   7.23711582792660        1.05037518698292     
   4.03367625822498        7.27192433433071        5.42899156442855     
   7.49929104412742        3.41507894779731        1.57099333068967     
   3.57751932574962        3.39494197226470        5.05781675692293     
   4.06966981632474        3.35550489755610        1.42315993611151     
  0.253770740110708        3.33240079679611        5.06738464213518     
   7.50659485457660        7.23626505348198        5.59767734000019     
   3.43459714040340        7.25372989637789        1.12545174994665     
==================================================
     Total energy (eV)
--------------------------------------------------
  -278.284149891093     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.325893597918388      -5.347740559951957E-002  0.854646243123666     
 -0.294455283370710       0.506113541122538       0.214790075860278     
 -0.175113920520179      -0.795406399070118      -0.654446561547013     
 -0.107053237881131      -0.325227134554394       5.239327666226403E-002
  0.238852732307964      -9.258898446865315E-003 -0.571983657109622     
 -9.887780617906457E-003 -0.749845921779793       0.420945891535118     
  0.426256785344303      -0.273751467174116      -0.688453863336200     
  0.187577348151483      -0.158546644373780       0.396214518401076     
  -1.25453598082442       0.117306653011620        1.22253631091379     
  5.859159959277556E-002   1.29558420747193      -0.591290583202460     
 -0.605997837759499       -1.34841332768031       0.242053767928013     
 -6.028178080810210E-002   1.01326329545400       -2.50757037484539     
  0.764525625271256       0.678230375323617      -0.824506868756438     
  0.630514395712079       5.402683915636027E-002  8.408460965869460E-002
 -0.433054990301196       0.981022581988661       0.829707691977225     
  0.860656909051183        1.63424773124374       0.530548574426839     
  0.469510720403064      -4.446070064281733E-002 -0.556034439253731     
  0.590443020576117       0.187451820152092       0.649656573012687     
  0.185485898574275      -0.686811368729185      -0.107838398355488     
 -0.430230303775034      -0.148726087918982       0.588787541415085     
   1.69835312551967      -3.379769870403362E-002 -0.639948362076182     
  9.095085466943185E-002 -0.682064023773792        1.65492712118108     
 -0.404266485454250      -0.399292855405696      -0.508632433327269     
  0.479164560725856       0.223305475691370       0.136249180131397     
  0.378024183068336      -0.258130813114404      -0.538110034186828     
 -0.536909035605040       0.839522779009675       0.225155901600588     
 -2.578658258141526E-002 -0.319204726709648      -0.164170561175131     
 -0.592644904307045      -0.257406267657889      -0.261239313841803     
  0.111549219039089      -5.927540612405213E-002  0.469010718642154     
 -0.397640029143390      -5.497339846859894E-002 -1.220191200289499E-002
 -0.970871681710894        1.46204517951319      -0.586318744193545     
 -0.621008092363759       4.255726281354878E-002  0.356390110446501     
  0.758458435670181      -0.399163497379639      -0.483612047559287     
  0.154514554496607      -0.912499388599743      -8.805281491569247E-002
 -0.145106482697384       0.379482762075505      -3.843266925914202E-002
 -0.270101731987683       -1.16116252933737       0.649414821200979     
  0.242468425780390      -0.518185056771725      -1.013991355275973E-002
 -0.690048183583601      -0.916773443500376       0.293833442816398     
  4.036118180909990E-002   1.17864772905749      -9.500785310676124E-002
 -2.081680842087105E-002 -2.567902578159575E-002  6.283031191237101E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -46.7056544401357       -18.1071423005341       -53.4501456158697     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -12.2702233162296        4.49201919877154       -3.76754899814629     
**************************************************
     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
--------------------------------------------------
  1.078281929808990E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.89974497162723       0.120821826052629       1.047746152759558E-002
 -3.149941655598278E-012   7.81532736499266      -9.227385035364480E-002
  5.768085004798902E-012  6.967742118348365E-012   7.99260543424346     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.73082306697816        7.35887892875322        3.20778581703510     
   1.85339774806653        7.12719521798884        7.10226371598916     
   5.80111741280456        3.66651844497614        3.45218347760769     
   1.88393613765941        3.31997473741602        7.25895061291726     
   1.84923065406045        3.33704996451334        3.26771783937211     
   5.79969983017370        3.48376056835967        7.36168184136328     
   1.69579546543315        7.30538946816985        3.27184343041890     
   5.70601190788454        7.31117234202774        7.22363151745276     
   3.79529020374407        5.32413163840215        1.27511354174167     
   7.73557131279297        5.31690767924240        5.28468551992395     
   7.76332346760271        5.44525563764947        1.28995799844241     
   3.78218933482456        5.29544955230001        5.33889529742045     
   3.75752330413275        1.33056698893995        1.35659712479882     
   7.72227068978105        1.47133810883124        5.32865217857774     
   7.77623600090496        1.43597949532670        1.28349412375750     
   3.79709864230181        1.34241850828023        5.27665366041571     
   3.84296446168282        5.51872636024768        3.32329927440689     
   7.73572881230878        5.09636350519559        7.32124510358227     
   7.58473137529105        5.74329809087253        3.28898408643124     
   3.69269697198100        5.17971011523322        7.30214670999099     
   5.65471815702688        5.63359740887644        1.33932410121829     
   1.77594137928235        5.59552547139879        4.90089339229308     
   1.80516441855320        5.14820151300587        1.52776358115448     
   5.71482376094088        5.04494557013610        5.47717856423062     
   7.68634763360084        1.27244429059335        3.35106149361686     
   4.04637214993423        1.33775574983847        7.27682190627346     
   3.68150988931219        1.35448569040919        3.33892391223231     
   7.88237681904802        1.75991932770824        7.32564694130291     
   1.82734389156306        1.63329967905762        1.14320581205231     
   5.75588414020080        1.78038655011453        5.31592612374612     
   5.83081259734765       0.886670934378338        1.39367125855322     
   1.83228238904949        1.05590677890850        5.28939211742214     
  8.364334924361481E-002   7.25822136391497        1.06016338003491     
   3.99526592054273        7.24881824398143        5.40951419277548     
   7.47581730769678        3.43834024906575        1.54442325053351     
   3.59121552340922        3.39136195970095        5.02989865204624     
   4.09920146731292        3.37625415408366        1.41489281444256     
  0.236840279279176        3.35069018004670        5.08180890174500     
   7.52142830869403        7.25173836878255        5.63031671049321     
   3.40321634432545        7.25801758498917        1.13204426527342     
==================================================
     Total energy (eV)
--------------------------------------------------
  -278.100981682113     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.175291064520301      -8.147725587968226E-002  0.764451275921246     
 -0.370878222258494       0.555014409288455       0.118284617648924     
 -0.262891045989741      -0.852789882433391      -0.785774199213172     
 -0.166938478457784      -0.358689902464605      -6.272773990699565E-003
  0.168176197131470       6.915588307446455E-002 -0.389536775074625     
 -6.238395100836424E-002 -0.827827025836003       0.510683177499913     
  0.440217660481924      -0.337121977865654      -0.750002688233619     
  0.194875263455149      -0.180122017714221       0.474546675335570     
  -1.28014311917797       6.415313804255252E-002   1.51037342890637     
  0.156148049439300        1.98099642557098      -1.863977457323890E-002
 -0.703920258459628      -0.970708212150705       0.591302838825596     
 -0.792714049944387       0.464119295103703       -2.17567611033402     
   1.32612649520702       0.790664745985470      -0.950889361947947     
  0.376899684187739      -0.189943475318629       0.286873484002947     
 -0.921340102613892        1.20826567967082       0.858013868413558     
  0.200876202410329        1.36688586810615       0.826746961500117     
  0.498201702346893      -4.762344463317555E-002 -0.252146535884135     
  0.685853819580915       8.475379997525125E-002 -0.181481550258207     
 -0.150009123465893      -0.587726131948485       0.148208531454998     
 -0.413708616668431      -0.154724889541825      -3.663098525350546E-002
   1.79625969248194       0.129277820063097      -0.691368714972298     
  0.328412375881851      -0.799300091252849        1.64406798519066     
 -0.139482694983259      -0.517469031307148      -0.685737385422776     
  0.768218575473389       0.203012589786166       8.332516309315915E-002
  0.275089425918935      -2.027232280515081E-002 -0.349626829210582     
 -0.748232593193585       0.835472439334432       0.602104464286924     
 -4.259775343574418E-002 -0.383949305723454      -0.694722989397886     
 -0.666796810187086      -0.114160445124671      -0.342529176297674     
  0.219826937898249       0.332127024268366       0.469728587760700     
  0.395126627797422      -0.211856708579838      -0.187709840538857     
 -0.905059085859613        1.39826345098931      -0.645868351932088     
 -0.261744244670942       0.246391630180547       0.447799463911352     
  0.710183670919090      -0.856794344664547      -0.535857296611620     
  0.316820543348168      -0.324102471299519      -5.606721976373977E-002
  3.523703808969608E-002 -1.222685929364049E-002  4.479755842549633E-002
 -0.334061837612820      -0.772713752257461       0.733438070765459     
 -6.002268360006602E-002 -0.751930266159368      -5.393645794858010E-002
 -0.519256515527055       -1.19251121629940       6.712131152410958E-002
 -3.330593768202401E-002  0.885265645329961      -0.437203849572018     
  0.114775709887521      -6.543196367384738E-002  3.784911035622518E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -41.7510217929545       -17.5732564085242       -50.3250400964196     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -11.5010008954206        6.42319477044677       -2.71149437261985     
**************************************************
     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
--------------------------------------------------
  1.082603054878255E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.89378320931282       0.122678170081142      -3.508282082481423E-004
 -3.149691820068224E-012   7.81806572937628      -9.754944470342580E-002
  5.763924732941537E-012  6.963624393682637E-012   7.98638564580260     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.71902792057381        7.35740892431300        3.20158811139876     
   1.85485310569142        7.13543312678559        7.08830095336709     
   5.80741408553456        3.68537572705905        3.44124821473151     
   1.89639275954310        3.33237610786345        7.25408835634519     
   1.85678130474706        3.33343013789248        3.25222598808999     
   5.80278273990789        3.48732521914154        7.33795732841777     
   1.70013805296142        7.30293426632766        3.27137017962750     
   5.70442660838223        7.31785253193654        7.20420942328809     
   3.78997369725202        5.33234148539206        1.25451432123806     
   7.73101282854357        5.32102559329134        5.25049387883140     
   7.76010114381681        5.43993865551640        1.26441617938272     
   3.79667907992492        5.31083556360574        5.30745357642715     
   3.74026783297447        1.32694130259772        1.35496238497605     
   7.72219559465353        1.48684930389300        5.30332536605261     
   7.78036824296917        1.43205489198486        1.26982405458677     
   3.81613930323318        1.35199285101158        5.25617104641855     
   3.83534675078191        5.52243466691668        3.28148195415224     
   7.69426428830432        5.12135379482387        7.35673245013799     
   7.63023205049415        5.73999428821011        3.25878902552836     
   3.68435143719423        5.18561144603068        7.30594147272814     
   5.66888038037424        5.62774379509776        1.35442980652956     
   1.77092905106821        5.58582693087674        4.91696431209823     
   1.78146794473766        5.14790567142238        1.52277697219916     
   5.71295027649538        5.07219562859659        5.47020442676021     
   7.69312329686725        1.23726359661017        3.32092914555877     
   4.05799734446184        1.34788174217492        7.24856186049002     
   3.68008242862267        1.37142942408863        3.34130728173308     
   7.89307637895321        1.74432645526117        7.29909702810961     
   1.82455236304801        1.59233389775698        1.13205772507007     
   5.71829613597156        1.80680867903820        5.32048992406206     
   5.80274549473774       0.907811485468175        1.39051382738354     
   1.81167014222459        1.04674678955984        5.26269447321760     
  0.103285630061675        7.26577155785068        1.06107307038211     
   3.95956432391308        7.22217964351802        5.38826333384188     
   7.45133778443829        3.45923900822674        1.51541274537326     
   3.60053380173756        3.37280775797326        5.01098544355573     
   4.12407721448353        3.38454476786536        1.40733483413771     
  0.209634895242979        3.35124583690835        5.09914654554902     
   7.53601518164519        7.28434245280785        5.65559396541582     
   3.37348498793381        7.25740537858123        1.13908551810488     
==================================================
     Total energy (eV)
--------------------------------------------------
  -277.912142487225     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -2.792504743536371E-002 -7.131607510150487E-002  0.586187288114745     
 -0.411718868013135       0.592042818218558       3.799252491430284E-002
 -0.344483806964388      -0.898223676355291      -0.878836895606022     
 -0.195213888104891      -0.420641846689179      -8.179405747107474E-002
  0.105589081880839       0.125772313707915      -0.204887467206280     
 -0.135915492742783      -0.871222198765723       0.573753047612407     
  0.475113053437482      -0.459391816054238      -0.730374117645979     
  0.176823144972172      -0.173331141722909       0.539265899018067     
 -0.973166670962843      -2.865271794425103E-002   1.75365630901484     
  0.187755761232781        2.36246747621068       0.473781002661570     
 -0.850422559990422      -0.587496956551687        1.07569935640580     
  -1.33234773875015      -0.346135781694102       -1.70827323311556     
   1.82455154999694       0.864839814804803       -1.02612010672777     
  0.140831451586868      -0.426208861824680       0.441774064556955     
  -1.29578377063782        1.27726861819191       0.789353014355698     
 -0.518809529392365        1.06084276478117        1.07132596143286     
  0.463611508228916      -7.312286787038932E-002  0.115617611673225     
  0.732524867380151      -2.312851371012305E-002  -1.12946578168249     
 -0.438374858545944      -0.461003942627749       0.397470457900688     
 -0.319241374478122      -0.141389405689823      -0.686389496723933     
   1.36237987177232       0.233653835844802      -0.688270760347091     
  0.541615449191072      -0.725129552471877        1.37930280874332     
  0.343872950664136      -0.643981168637661      -0.746935077370786     
  0.885431548214577       0.166861944613279       3.619988643363482E-002
  0.140283885800880       0.198705800325972      -0.114235335557442     
 -0.904416366715937       0.744522488408616       0.781106627257988     
 -6.974673404912277E-002 -0.478397001353731       -1.03002206887596     
 -0.688758707528895       6.254441356476116E-002 -0.316632926678219     
  0.131104312542738       0.661056746615864       0.429139686008309     
   1.22411796033647      -0.325176370483072      -0.367006130192919     
 -0.645733709579376        1.18372840707547      -0.585869305635662     
  5.831632734488992E-002  0.384078046896155       0.493075133463784     
  0.546485038308627       -1.03540248511480      -0.531844280169175     
  0.443009769625667       0.455668274224703      -1.132765460098546E-002
  0.204751832840672      -0.378721897662606       0.125277034935353     
 -0.359026267903116      -0.241885696747993       0.766704843131124     
 -0.319917611625311      -0.713172495839037      -9.354003133104302E-002
 -0.330427299358313       -1.12971981843324      -0.149017990369084     
 -8.613170598442769E-002  0.412229694142421      -0.785994655012690     
  0.256737275078711      -0.131165457852711      -2.232830047351401E-003
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -34.5741223126640       -17.3338153027052       -44.3644110151599     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -10.2144722182609        8.35280328396180       -1.02334692634877     
**************************************************
     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
--------------------------------------------------
  1.082603054878255E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.80734237726305       0.137359797515597      -6.310301084224015E-002
 -3.185250536032846E-012   7.82549306385857      -0.116944087224815     
  5.692269127521778E-012  6.920606264792476E-012   7.91065307613156     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.63012142363892        7.35025744730907        3.19485099980937     
   1.83756476497604        7.26402340145642        6.99692248284567     
   5.78916441294227        3.72692299187617        3.29692665157599     
   1.95330103629393        3.39161178259484        7.19795748835932     
   1.92954310171182        3.28475531913480        3.13848920416777     
   5.78595046791768        3.44858228622272        7.19974153278930     
   1.78945315046967        7.22299726388557        3.23846111085736     
   5.69608186343260        7.34462766418231        7.13571390340076     
   3.71816615353431        5.34358756781642        1.21508366240264     
   7.70050200025685        5.47812551760715        5.11762799207806     
   7.67659827869027        5.37178065795656        1.17715889439346     
   3.79093996627025        5.35323558697396        5.02014425917689     
   3.73886823412769        1.39483553084638        1.23494943578077     
   7.69401761223640        1.51791914744080        5.15423498347304     
   7.64147256851776        1.46739139952548        1.22524700811961     
   3.84135349630916        1.49723298593191        5.17923197376104     
   3.91988617755218        5.49388431838382        3.16010962994174     
   7.72049921468772        5.19348587765083        7.00817519206241     
   7.63741563078001        5.57607570358153        3.15028673773836     
   3.68043814577986        5.23070747010016        7.07771722231656     
   5.68942528341763        5.72152302678654        1.21065007429345     
   1.83390725392336        5.29790858299274        5.37012405064074     
   1.86182820473424        4.80301413704933        1.22414482792757     
   5.70541299696607        5.39869074942120        5.21833779256366     
   7.66839031262296        1.16451421021732        3.19765012440920     
   3.72089665375147        1.62512426727156        7.20605542182493     
   3.63357816001087        1.25164808676110        3.24152857200540     
   7.60868880255769        1.72866758469014        7.17475648133117     
   1.75501052921446        1.70632562866013        1.29904909270983     
   5.78119462588255        1.78692948311452        5.10016830703591     
   5.73620372872153        1.20143032744646        1.23322427884015     
   1.90435615847222        1.21567158507934        5.19378525712316     
  0.250313888271860        7.17112009036244       0.932245872648614     
   4.01100007597764        7.39177606338417        5.17004915336414     
   7.42060425686318        3.37457663237057        1.42210983814278     
   3.53454669342498        3.46082871641547        5.13602981864274     
   4.03526985281338        3.35223014320061        1.35549473016209     
   7.77138189462667        3.54569242501035        4.84137514407316     
   7.52165773066128        7.39263187871093        5.28458547699095     
   3.37254636457342        7.28917851292913        1.13586296861843     
==================================================
     Total energy (eV)
--------------------------------------------------
  -278.483564061586     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.521858125976327       0.562738921309633      -0.139074899374377     
  0.256893767520848       8.288456451639879E-002  7.480357015113315E-002
  6.166654809219208E-002  -1.07127056685923      -0.483060562144869     
 -0.587202465688196      -0.281730678338812      -0.690998710192228     
 -0.539434477032797      -0.171171814599447       0.606782762046388     
 -0.356391633357787       0.210187040157180      -1.444794394211307E-003
  1.288785675684387E-002  0.337644844140402      -0.459538878256847     
  9.612397772551684E-002 -0.289390367813283      -0.210687035985423     
  0.878939847565025      -0.295483325037216       -1.47650058316678     
 -8.881986873064673E-002  -1.24808988131425      -0.111585056311466     
  0.493905544159951       0.197457338789600      -0.931981576907328     
 -0.866958688235699       0.878469460506155        3.63392451579054     
  4.461594770756565E-002  0.557122919481714       0.817767428787446     
  0.527069822661505       0.926599043928858       6.841931298932857E-002
  0.943911722264479      -0.428342064743084       0.143943397332182     
 -0.618642684807601       3.270887511618997E-002  0.259724198232625     
 -0.606388571457532      -3.922364147655551E-002 -0.999594457163459     
 -0.363364289983575      -0.136691929064466        1.85631860562931     
  0.177967058745795       0.522807146692530      -0.363375693166718     
  0.601769299934849       0.415141759040834       0.925400645369748     
  0.359903879275833      -0.157778416792726      -0.334476648189214     
 -0.259936171210573        1.08780093593500       -1.25259820626984     
  -1.08299361112650        1.04548781789904       0.583020337760207     
  0.762456273769603      -0.396456850379533      -0.147955060911842     
  0.122065617763767       4.844891393646339E-002 -0.112546971240041     
  0.549436967500032      -0.441774104597675      -0.596795819158887     
  0.396991135419281       0.200264232831059      -0.435375912606034     
  0.208419252791002      -0.111423646424943      -0.511360601716837     
  0.586161635426109      -0.282135999829012      -0.334959952308074     
 -0.576411244151310       2.858125057718510E-003  7.462098784295444E-002
 -0.893620693719546      -0.600737038484199      -1.468116720852970E-003
  -1.17454046028662      -8.820251105388717E-002  0.298508575097727     
 -0.506046759179115       0.133869042635279       0.363876206433516     
 -6.295295398549830E-002 -0.712501072428386       0.331513605501015     
 -0.487188988951315        1.01457932725648       0.118212786570008     
  0.575832581833528       -1.06538673999883      -0.709826630663116     
  0.409693486731171       0.349981119334238       0.210211122402710     
  0.317758004460187       -1.13946346909467      -2.324120840348830E-003
  7.010893262970383E-002  0.592587648831372       0.252650887845795     
  0.104923522551422      -0.243448657453907      -0.314154522063151     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   7.11913255099894       -2.42352798014476       -7.79532682585452     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -11.1030047080152        15.4119025137695        3.68938931627928     
**************************************************
     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
--------------------------------------------------
  1.082603054878255E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.90081070918438       0.141268582285837      -7.304934356092073E-002
 -3.438542360793740E-012   7.87882922931810      -0.119172209220484     
  5.708277913045449E-012  7.060321665405377E-012   7.90748817163684     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.96169812904864        7.44934933514853        3.01421090956797     
   1.85274534178825        7.56221194135649        7.02352600994965     
   5.85682270587611        3.76222077682214        3.20734731801489     
   1.88804857164709        3.77454911685294        7.07438898610938     
   2.04964090829971        3.40514183575908        3.04186642297271     
   5.87695576645352        3.74895100920016        7.29425751684337     
   2.04996214825477        7.28551033920514        2.98069426636104     
   5.95187335908340        7.49099436106696        7.08464806772143     
   3.93280441322160        5.51801503084436        1.09055555550203     
  5.091067794694513E-003   5.43969075825559        5.18455234987217     
   7.88722193596715        5.74946091471824        1.16368776577458     
   3.97633722209997        5.50856864377781        5.07823657346100     
   3.92971195704044        1.53933559090423        1.17603666102905     
  3.306027339412330E-002   1.53896927290372        5.14996811254828     
  8.283614134967194E-003   1.55056661763703        1.29940066369090     
   4.00185315064282        1.56175187083604        5.02195817654912     
   4.01672342491865        5.54993170182031        3.01849689619833     
   7.60894730694300        5.35989399708371        7.14508244459535     
  0.112898432608046        5.64516725753487        3.20267087900524     
   3.96469934078564        5.34399562492679        7.12301708204334     
   5.92624411473338        5.78609540636967        1.07568158210319     
   2.00559609041650        5.79337829039136        5.21437830834218     
   1.94258124384418        5.30285055645786        1.14977257795139     
   5.92797324104258        5.32781631105097        4.94563456584748     
  0.287464551234149        1.33120188903009        3.15782658047109     
   4.22845646325869        1.46379745693984        7.14488489840928     
   3.70953789460368        1.40002185454935        3.12461786031189     
   7.73913350961202        2.02082461273107        6.99445489267813     
   1.94113098432763        1.84996892110176       0.868668015137877     
   5.93134156298377        1.86376536436579        4.71385848740584     
   5.79302810866260        1.46421118013488        1.50597044284297     
   2.11627089165180        1.14213815783800        5.26832198914069     
  0.242951158075706        7.42918426134858       0.933651982565894     
   4.43953229270011        7.43749030029783        5.12925283080558     
   7.71406318120784        3.79079077006020        1.45868881638093     
   3.61152622169302        3.56115640344616        5.07134852684200     
   4.15619089867051        3.52248751027926        1.28647129058726     
  0.256918634226447        3.49885207092135        4.80297658091365     
   7.55135392682215        7.56165060164598        5.31305628095800     
   3.65163649145937        7.49171999691155       0.893688754433980     
==================================================
     Total energy (eV)
--------------------------------------------------
  -277.833446879682     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -7.091898243017390E-002  0.446026814957701       0.967303741714139     
  0.647614598612713       0.132376903875556      -0.133424473670576     
  0.605845320740641      -0.823296042366195       -1.02767129597860     
 -2.081558780416079E-002 -0.991914132179405      -0.105617994225133     
 -0.495912297930855       0.383469323191350      -0.176367651936045     
  1.123970732565469E-003  -1.19918558066901      -0.290482964084159     
 -4.423452159222403E-002  0.410175332155752       0.601361336146866     
 -0.434004172681804       0.414371913733698       7.976850792125607E-002
 -0.235343526263613       0.344522402330464       0.692840760322483     
 -0.283616142584955       0.516400361488349      -0.565692639145024     
 -6.811233720577320E-002  -3.56051821043483       3.017894986760970E-002
 -0.259422573290383       0.587164887549259       0.278072452414485     
 -0.408207858169323       0.776004680630324      -0.904664691364252     
 -0.379640900377663      -0.115324632659242      -0.350890607832227     
 -0.700610648774603        1.26998906107261       -1.76232584992317     
  0.351359330889113      -0.511034979158015        2.22324067586433     
 -0.316485534047686       0.452783596430774        1.42877742393142     
   1.28669953705630       0.558314734507422       -1.33852327867748     
 -0.111473697503014       0.864128354172573       0.202286813909949     
 -4.719620129265414E-002  8.940898911035322E-002  -1.81626170404941     
 -0.517512742205577       0.470552448630056       0.483882500289199     
 -0.456931051111640      -2.116097064117450E-002  9.651609178819058E-002
  0.440865273726136      -2.082292898304043E-002 -3.087655330877031E-002
  0.477470311727954      -0.187752745017664       0.707210351550844     
  0.233093021816323      -0.535596923875465       0.978246584178318     
  8.386570501715347E-002  0.786707978745049      -0.789622250128883     
 -0.471731629290072      -0.105149776443671      -0.227801042447753     
 -7.920673235642019E-002 -0.366106848972786       0.618448474238108     
  0.294502567937798      -0.195292559705757       0.399508144759588     
  0.224546583030047      -9.136568530992417E-002  0.477502387504630     
   1.95130154184660      -0.389851132300121      -0.270575512406780     
  -1.04891118309658       0.562943300296678      -0.163798575987114     
 -0.299525948526491        1.99887492872224      -1.863118999631164E-002
 -0.746228147891145       0.558813129511425      -0.561418743749466     
 -0.168803472737205       -1.45382762143113      -0.184669726909489     
  0.199033926909945      -0.699881959635580      -0.236096557857912     
 -0.130737430610148       7.452746029477993E-002 -1.837417091607622E-002
  0.226922406556568      -0.141269123474705       0.630882377687566     
  0.791011869010147       0.215202003581385      -0.421986666708895     
 -1.355745309783354E-002 -0.499566436482365       0.498330523411404     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -36.6720929358640       -27.5655296112652       -17.3691142687409     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -12.3465180944909        11.6691312854199       0.948377514193304     
**************************************************
     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
--------------------------------------------------
  1.082603054878255E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.89832760410788       0.135644289385310      -6.981376801521126E-002
 -3.434865072224021E-012   7.86897182759380      -0.114994562946996     
  5.712040343568377E-012  7.055947797373867E-012   7.90489623244594     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.96664406684908        7.43131530800437        3.02533380810587     
   1.85970190340138        7.53666397345243        7.02159416937055     
   5.86009881993544        3.75711067386252        3.21094183446232     
   1.88036117297695        3.78578615296470        7.06964149448115     
   2.04425426693548        3.39983525922561        3.04362639265780     
   5.87710737738280        3.73877315265969        7.29371150764479     
   2.05574960813690        7.28449069061430        2.97945111171616     
   5.95369679884877        7.48480379536544        7.09440823003355     
   3.92343249405610        5.50589289987375        1.08957118336144     
  2.549306645736698E-002   5.42626271572470        5.19360793418130     
   7.87610005080960        5.72426521207945        1.17220567957098     
   3.97706097227996        5.49959232615186        5.07146853585023     
   3.92589312432687        1.52669931493087        1.17497915476768     
  2.880944706896789E-002   1.54315290189538        5.16616760153738     
  1.833856153357976E-003   1.54894101207587        1.30699609310804     
   3.99448266018621        1.56372172938803        5.01094094571138     
   4.03138397810070        5.53936322567719        3.04707956268044     
   7.65231719491831        5.36114858272909        7.14453456312243     
  0.107680444339251        5.69590121462210        3.22619576048417     
   3.96321834368409        5.33513803790307        7.11399755599849     
   5.95085570024532        5.81201597906029        1.09144642111794     
   1.96846586216186        5.79163218436991        5.18181357643973     
   1.93629695681477        5.32698444763931        1.17565521425872     
   5.91393202206609        5.30471737645416        4.95623433399410     
  0.302441016778501        1.35726509027564        3.16529578222120     
   4.22946972823736        1.44783497654711        7.13642325228307     
   3.70792295168446        1.36954268824602        3.12326252645721     
   7.76900309601684        1.97558958160027        6.98127769107662     
   1.94382545903177        1.89310539272761       0.865929326357449     
   5.91758536701959        1.86251804664546        4.69600994141704     
   5.81658747648426        1.43839888029996        1.49690541133595     
   2.13310343266175        1.14545710544497        5.23545548033394     
  0.215479569611909        7.41806348568424       0.945586776684110     
   4.44257142124497        7.43144035469677        5.13749861572065     
   7.72385140216682        3.75457222915717        1.47180557610556     
   3.63361141239205        3.53495499918097        5.03576290122899     
   4.17391524583166        3.51388721553733        1.29144061816652     
  0.289540652189279        3.46489491625352        4.80992388593988     
   7.53611848869318        7.55016846622292        5.32015872938612     
   3.65624909743786        7.50372109795036       0.891153772393050     
==================================================
     Total energy (eV)
--------------------------------------------------
  -277.930995023507     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -8.354186790653782E-002  0.522220040649407        1.01650271394392     
  0.539859632559758       0.282288409954349      -0.130804469278836     
  0.583659534744157      -0.819237464678915       -1.05285299965924     
  0.123965390063635       -1.06187704213340      -4.196885623293949E-002
 -0.401848066725146       0.349435011693719      -0.233617218075166     
  5.438725476181230E-002  -1.08883073555146      -0.291716644378630     
 -0.118839419848540       0.382057771521644       0.585734103457087     
 -0.442456292922379       0.394216516482885       6.669358663031655E-002
  0.117248522294143       0.473271535656382        1.07275012878675     
 -0.902700723312898       0.681800499198639      -0.813056425431321     
  0.417256104395601       -3.18506257732390       0.294134471759047     
 -0.408663104570481       0.603145628138484       0.331825665951081     
 -5.308637071971754E-002   1.23057513625220      -0.880455296726229     
 -0.314967109273664      -0.568617856395396      -0.973550099117735     
 -0.538110650578667        1.06866221401268       -1.68543068084794     
  0.611148528780521      -0.722163693199949        2.31121553906488     
 -0.371934443071242       0.483665443346679       0.769651481163131     
  0.995241786946567       0.288357615244683       -1.11239208669757     
 -0.229363306208664       0.491194490175733      -0.223930125616724     
 -9.431937183546131E-002  7.656475582006615E-002  -1.62850404091651     
  -1.19180331378777       0.149844367225403       0.345015394009777     
  0.259726237230571      -8.130728591185152E-002  0.268338381292956     
  0.604714209292549      -0.180426641279673      -0.136939988964217     
  0.788630867458873      -0.207087243112555       0.839326148298884     
  0.209362921701550      -0.611451090098440       0.900946858981188     
  7.967144532233737E-002  0.937067066758014      -0.818607904837869     
 -0.385055372094130      -6.953067375305169E-003 -0.349266806819407     
 -0.268589196246736      -8.179215288132040E-002  0.992157951657349     
  0.282953927152276      -0.428252176999017       0.444889999159698     
  0.550061818765646      -0.104635299824984       0.602393149807587     
   1.49280588615006      -0.280481599191369      -0.315408132279037     
  -1.45757757024387       0.351612140139871       0.124692701931640     
 -9.219494502415798E-002   1.98045206727328      -9.778529803523475E-002
 -0.827136864549644       0.379293788011004      -0.557115338690607     
 -0.256815734809166       -1.06036079287481      -0.228309226596720     
  4.072017161086541E-002 -0.286758850699383      -8.353580469237366E-002
 -0.132693614747916       0.134252198879980      -4.957003966511535E-002
  9.554026728893655E-002  0.446509730575926       0.667230882356183     
  0.864132574465145       0.145378581516872      -0.407892627932601     
 -0.132687465893675       -1.07040473245279       0.473767463631758     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -33.4712334790036       -22.6275695686756       -14.4393893225948     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -11.0134120406342        11.8983040651155       5.971044260106220E-002
**************************************************
     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
--------------------------------------------------
  1.082603054878255E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.87218615797053       0.113041913761347      -6.237933172484575E-002
 -3.405410105687729E-012   7.82007086934018      -0.100133094441879     
  5.701719828519624E-012  7.046246063402341E-012   7.89285189485822     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.96425498222358        7.35979534857391        3.09408326662699     
   1.89776604312195        7.43269008569536        7.00267603625658     
   5.87962481274958        3.70183948859511        3.18404573804097     
   1.85206334651641        3.79743145512656        7.04303022638370     
   2.00048120250693        3.38284230317097        3.05003899216188     
   5.88193749365692        3.66417286312160        7.27497477653639     
   2.07542069724393        7.28932059754766        2.98790936924186     
   5.93950448046086        7.45545512526789        7.12802601963299     
   3.88593396153955        5.46372793921344        1.10119614835260     
  7.076261912235307E-002   5.38283729222990        5.19197120289133     
   7.82546346646979        5.56589159836351        1.20166534729372     
   3.96441138057877        5.47031617343876        5.04917021099676     
   3.90440219378858        1.51369834200626        1.13953052994255     
  5.177600507859566E-004   1.53889814118508        5.20097383715257     
   7.84486285609651        1.66521335236292        1.24595254244403     
   3.96808504557565        1.55002947203250        5.01946081079266     
   4.02924909769266        5.57235144079370        3.16034486078662     
  4.220956785208598E-002   5.26739622421704        7.11298367066466     
  3.307034386700335E-002   5.89285476172632        3.23548396252734     
   3.93905589882894        5.29624776644987        6.94870861026570     
   5.84054962254518        5.89329096690388        1.17700376684455     
   1.95898887068035        5.76184481478730        5.09567475389077     
   1.94144072761109        5.36405842533771        1.28916812367760     
   5.95817447666066        5.16674350930112        5.12693714239174     
  0.369204014440197        1.37415683874888        3.27860842164354     
   4.24884539458953        1.55265331348946        7.00391993553122     
   3.68212410055658        1.28371200891345        3.05527464908608     
   7.80097978268945        1.81053693984213        7.10171070615695     
   1.98438236530036        1.97157077495453       0.924365810426852     
   5.95378491433586        1.82810450163987        4.73136704671497     
   6.03006882244605        1.30679560632804        1.37812615565497     
   1.99963409802993        1.20132681647054        5.13694796995384     
  0.115411310340024        7.51215286909835       0.961980313160253     
   4.32967584905292        7.43073515013712        5.09711583352905     
   7.68049952361225        3.55625981209491        1.47718590860229     
   3.70115367431136        3.45052291066880        4.88900896016021     
   4.21880849791852        3.50061533514451        1.29262822396822     
  0.422851197230202        3.44541983997446        4.94655294389163     
   7.59487479725269        7.50626752830378        5.28444124220558     
   3.65224230291244        7.38865056515847       0.920697129517039     
==================================================
     Total energy (eV)
--------------------------------------------------
  -278.173638042979     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.396327487340868        1.17393509782654       0.721851396874779     
  2.894226824733790E-002  0.545583308554657      -4.006015774253269E-002
 -3.269496706978006E-002 -0.429194747887147      -0.189673508321419     
   1.15195060837559       -1.69550045602411       0.168226020260521     
  0.129695033132325       9.433043475561238E-002 -8.169918865631617E-002
  1.122782041895390E-002 -0.560120239709688      -0.471440799721004     
 -0.523869930974181       0.248355302555534       0.493244729926741     
 -0.199446485909179       0.242128804782149      -0.292497699652996     
  0.757537471152609       3.647568921786869E-002  0.540697750458132     
  -1.50138584680736        1.52171694373818       -1.95316866111727     
  0.448848128087261       0.845769662548187      -2.618095157064518E-002
  5.802589159574348E-003  0.124043594261512       0.415035064186016     
  0.757951687083957       0.873393760271848      -0.603231599711901     
  0.705709085066997      -0.942014802804542      -0.594495677939557     
   1.99651408850700       5.566951216078994E-002 -0.481114392260494     
 -1.759560622166891E-002 -0.694139738584913       0.946928713954902     
 -8.146137355840223E-002  5.620222758156724E-002  -1.62497510461106     
 -0.569735587884769       4.286132186219525E-002   1.23952548457452     
 -0.104563055897011       -1.53909101658815      -0.485352652357733     
 -0.207372496079390      -5.156281746547860E-002   1.70699846521473     
  0.428358903753593       -1.13527532359336      -0.548521260236705     
   1.00604451044338      -9.707816795124861E-002  0.174601894781500     
 -0.337339917778300      -0.717047774775732      -0.297499194545562     
  0.116531066630483       5.758421733137712E-003  0.215407845913759     
 -0.519125749167841      -0.149044523307224       -1.35458436813157     
 -3.136878293329563E-002  0.578358030758143       0.391133129975846     
  0.429416019226852       0.638512114081009       0.335175760499123     
 -0.557683188964673       0.611243029998322       0.151918689940474     
  0.133632187318639      -0.666294752464268       0.193786550076630     
 -0.189331282111994       6.204811695165505E-002  0.353291397186791     
  -2.74383350552818       0.214360979487078       0.157872648486774     
  0.246547982972074      -1.311768598557926E-002  0.952825188330664     
  0.963486842044206       -2.01958970874212      -0.220438280546564     
 -0.175998121167827      -0.257598177496315       5.707683999961870E-002
 -0.357535033061109        1.52524198711985      -0.100160088197930     
 -0.148762992818142       0.571685464327975       4.260699455521332E-002
 -1.919024574526953E-002 -0.239725658162430      -1.367836027716537E-002
 -0.457526432440025       0.504395158868685       0.214224014494319     
  4.033341770746795E-002 -5.697660129595851E-003  0.232669087591538     
 -0.186513287187661       0.637427504727210      -0.330483801553198     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -6.03346673414313        1.33015096018223       -9.45583535056508     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -15.4526656073752        11.6304565397128        2.06799083554084     
**************************************************
     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
--------------------------------------------------
  1.091409285086956E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.86140308792404       0.106731660805253      -6.156107791876032E-002
 -3.401855961580223E-012   7.80820867941850      -9.858753466997679E-002
  5.703825564431117E-012  7.046564404988693E-012   7.88906161869235     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.95882307217544        7.34730260664066        3.11203584102795     
   1.90635446594971        7.41186098707516        6.99340318105410     
   5.88239066337988        3.68532016459738        3.17064459762302     
   1.85049995834063        3.78971427997484        7.03741770544641     
   1.98961750678389        3.37903391927690        3.05100263073795     
   5.88180527607358        3.64270300489295        7.26612248270816     
   2.07646548272259        7.29092626576398        2.99249194240690     
   5.93104263166028        7.44945025145888        7.13288568070777     
   3.87755610851970        5.45305728914485        1.10636440623421     
  7.210564027238250E-002   5.37798911176796        5.18014376474033     
   7.81117962495843        5.52921214390097        1.20707767390243     
   3.96055412684049        5.46493666312660        5.04501875347743     
   3.90209227095387        1.51831402250493        1.12478457064355     
   7.85625292246780        1.63703540029076        5.14127926204809     
   7.83473958621325        1.66144958782953        1.24392894884342     
   3.95967290345466        1.54106470928082        5.02828685091288     
   4.01849768475953        5.59655379436073        3.13280252403152     
  0.102888429602510        5.27938393855566        7.11410665893692     
  3.495094183885660E-003   5.89736651015004        3.21158538266936     
   3.92506163577022        5.29075897965770        6.95135521408711     
   5.79647522476940        5.87880589004840        1.18479865408121     
   2.00931784771958        5.75396486309264        5.08139370804407     
   1.93541110950061        5.35050800602430        1.30962721643051     
   5.97415649465160        5.12800860258153        5.18236523827510     
  0.365849392923109        1.36600976997727        3.28121851474298     
   4.24688072111310        1.60841331732864        6.97040788221055     
   3.69182235232028        1.28282494625587        3.04231315020784     
   7.78137775980878        1.79836706402781        7.15789300650350     
   1.99341678012931        1.95894706061443       0.951508174795786     
   5.95970184297974        1.81814842861681        4.76251617911749     
   6.01961878199039        1.27550736808288        1.34676442946384     
   1.95533350422227        1.21915523529312        5.14097538847225     
  0.115775365920688        7.49047634567887       0.953089858228201     
   4.28897801571454        7.42213762232186        5.08391043999346     
   7.65240544018474        3.54721720359381        1.46830832000413     
   3.70584541741084        3.45216939871219        4.85371748205980     
   4.22001395244453        3.49673314216272        1.28997139818220     
  0.441380641493097        3.47420295002718        4.99287411437174     
   7.61611267047113        7.49674993259706        5.26626062953154     
   3.64399500845677        7.35332795974015       0.919512177162394     
==================================================
     Total energy (eV)
--------------------------------------------------
  -278.193002492546     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.536928938693190        1.32181851091301       0.502938096749344     
 -8.913390288271354E-002  0.508678834473903       9.083307905376771E-003
 -0.229098515037686      -0.385025116753171       8.618014257871247E-002
   1.35607128166622       -1.84866169708494       0.207648132169738     
  0.196853582309451       5.401384821143147E-002  3.054985939486143E-002
  6.533453022227293E-003 -0.494650453921747      -0.477335349102900     
 -0.578736769649645       0.226675145978119       0.430770472350903     
 -0.100744215481566       0.172958277648497      -0.318403688967502     
  0.574150779265934      -0.133009870697435       0.389235716998610     
 -0.959822443086107        1.74427067522127       -1.56169352893062     
  0.306323027806003        1.49273612008429      -0.311146191605817     
  0.293211467356460      -0.236304785160887       0.193051844747483     
  0.806144344310809       0.473571361141853      -0.323049712060200     
  0.952670606962424      -0.516364400763453      -0.245131363315574     
   1.93454919247907      -0.518477211408201      -0.289100345239475     
 -0.190445709504220      -0.207459039619732       0.376591272406333     
  7.323897534949010E-002 -8.423846928969334E-002 -0.980080438031899     
 -0.775195916239702       0.180647392957316        1.00929748986375     
  0.112874949674660       -1.79151258572427      -9.282701458859147E-002
 -0.167914627637871      -7.290961296363276E-002   1.53972352985039     
   1.10468602351639       -1.11645167277916      -0.614860315614361     
  3.182884488973105E-002 -8.086532361507363E-002  8.235979277503243E-002
 -0.426603381765223      -0.786437481445806      -0.248969443327138     
 -0.117210071729290       0.180926624536608      -9.706710001567867E-002
 -0.676852015364137       2.645717383485622E-002  -1.25293229443401     
 -8.086484328138595E-002  0.329458803202009       0.844278566604692     
  0.436193065964988       0.628583697496726       0.389260995433227     
 -0.501066932262457       0.612744432326567      -0.766174827562322     
 -0.103300987165568      -0.526934108957535       3.854425176895770E-002
 -0.591585657928190       0.125719620137076       0.182715411655628     
  -2.65845428687156       0.348906791816764       0.266554967016231     
  0.934277544568934      -2.266507870120107E-002  0.986305021683671     
  0.968334520854432       -1.93387470289612      -0.129928156619632     
  4.775884176758274E-002 -0.325321766818642       0.249356361635343     
 -0.310942527421866        1.44205627971583      -3.008113539164249E-003
 -8.894731598465520E-002  0.541845746117088       6.712871100520233E-002
 -9.125151782953365E-003 -0.238158628538477       4.890431575586353E-003
 -0.536071527925294      -0.163757401407056      -7.472032908862958E-002
 -0.198510364466012      -0.137213301794100       0.354124774180859     
 -0.205213908893055        1.21028514613669      -0.453714554926555     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.61421580713373        8.88194480724873       -9.17385877146993     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -18.2538241583073        10.7959458102203        4.86388927677482     
**************************************************
     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
--------------------------------------------------
  1.091409285086956E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.85032720351903       9.873332096008262E-002 -6.098760631876070E-002
 -3.392900897269158E-012   7.79605394584736      -9.591395746877872E-002
  5.688759304140979E-012  7.034137937885988E-012   7.88367692041613     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.95144851881636        7.33596621306301        3.13228796921312     
   1.91541169902883        7.39168758561087        6.98295424411286     
   5.88518706329007        3.66660297411077        3.15583231962372     
   1.85155563559381        3.77604560449565        7.03168825616546     
   1.97966651064604        3.37629770356202        3.05181319836161     
   5.88053286409083        3.61811463678722        7.25417028348230     
   2.07499534333796        7.29296757356497        2.99863703754492     
   5.92064244560758        7.44330093476006        7.13752713544143     
   3.86958284817048        5.44111209902085        1.11305277144704     
  7.110633179776285E-002   5.37685819148945        5.16300360187878     
   7.79773164991788        5.49411020617175        1.21187244466342     
   3.95728261003526        5.45952154118230        5.03988155611056     
   3.90160454001721        1.52360280202013        1.10894792201174     
   7.84107008873840        1.61921704837673        5.14252549978747     
   7.82957128167755        1.65408061131129        1.23978979729245     
   3.95079629154940        1.52997769759557        5.03632233101061     
   4.00979751771429        5.61880042514655        3.09065396844610     
  0.152233588008975        5.29126189433914        7.12666378698405     
   7.82872551403837        5.97305316107770        3.12914927642478     
   3.90744059383544        5.28220277405529        6.97837861345621     
   5.76774484371949        5.84785980197457        1.18385117911922     
   2.05856919105572        5.74345519355316        5.06952065861350     
   1.92503669647097        5.32835517627078        1.32599174015556     
   5.98458553532668        5.08959276469123        5.23612790129266     
  0.352399742331706        1.35595026810542        3.26540653928320     
   4.24382173035474        1.66980664882127        6.94768125030346     
   3.70800044149214        1.29038618038393        3.03463107773416     
   7.75528477740270        1.79403108161322        7.20021045980190     
   2.00082025699540        1.93935567921756       0.976946572715362     
   5.95530712709812        1.80696965408013        4.79716540232302     
   5.97180051060475        1.24868088310981        1.31952448255437     
   1.92345994348544        1.23421584445212        5.15956980868481     
  0.129602611793197        7.44230852322441       0.944565746614619     
   4.24733907206970        7.40497626316608        5.07644608493778     
   7.62220925761646        3.55466466729159        1.45901077176825     
   3.70902668375673        3.46101332177631        4.82198037617520     
   4.22010741546867        3.48928401752225        1.28781243634792     
  0.451328036506115        3.49953508791981        5.03555692169773     
   7.63357915033419        7.48281928411675        5.25530794876639     
   3.63081987993485        7.33352632287531       0.910462351890488     
==================================================
     Total energy (eV)
--------------------------------------------------
  -278.336346518136     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.603665613840070        1.38867463973100       0.246341699342709     
 -0.195202297545139       0.413106090386658       6.125228080172433E-002
 -0.420509151032071      -0.379906679061923       0.367431009092767     
   1.47754362406171       -1.90416960015745       0.224632643462378     
  0.243229795679361       1.118859376480275E-002  0.150553933353581     
 -3.965273863811834E-004 -0.404198958753318      -0.449946305127410     
 -0.590842018269092       0.214620890486807       0.336492462010902     
 -1.436216102375683E-002  6.736411752238017E-002 -0.330887900307430     
  0.380956568562721      -0.158328136453756       0.165535709929097     
 -0.528489213821288        1.79138166057464      -0.896613968357909     
  0.278036480075813        2.04154724562099      -0.636694625179610     
  0.690367703332753      -0.672680196373489       0.185777181216155     
  0.850681539454326       0.197749146445643      -6.432871145840069E-003
   1.04500100121147      -6.049556229996281E-002 -0.111013316727720     
   1.25836474326936       -1.08097060142746      -3.343305397413593E-003
 -0.288092915703280       0.357804988604852      -0.117294982833778     
  0.182217534387734      -0.176818647118120      -0.112681449791622     
 -0.902887552797366       0.251045148673663       0.538679992986043     
  0.239395190874543       -1.78974656767800       0.264451949281256     
 -0.129589922905611      -7.971652915422808E-002  0.952801475689368     
   1.49646191307816      -0.942147178997317      -0.601413970757876     
 -0.894462126808498      -2.990745226998153E-002 -1.326826466882977E-002
 -0.320686063279002      -0.800923422326428      -0.171422564279599     
 -0.373904309813515       0.413823314788881      -0.430252618306440     
 -0.724280052318448       0.145661912320541      -0.813458169904924     
 -0.188613949684987       4.504866333107262E-002   1.14791284951653     
  0.340565568190321       0.501928028176043       0.418393651588097     
 -0.416531312781308       0.549196114806171       -1.59794373983563     
 -0.383477944884361      -0.390472796046871      -0.120990715489749     
 -0.847808142523474       0.164411652222104       1.910939635476750E-002
  -1.71125197233442       0.484992050354141       0.314772751337909     
   1.43438305173203      -1.144074111921447E-002  0.895753958081936     
  0.756231927112927       -1.14290870433239       8.778836940721567E-004
  0.252562810978039      -0.259542975882255       0.404955331411898     
 -0.216239440850063       0.693561590642075       3.627839095280700E-002
 -3.249249915067874E-002  0.408591012771291       0.111740508440378     
 -2.999194257003192E-002 -0.136464190839506       3.870408047385178E-002
 -0.547546580007939      -0.719700684482648      -0.392542251842312     
 -0.383754753179691      -0.352143275243050       0.381927497716477     
 -0.179999381057839        1.35306462264448      -0.460488604115124     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   5.45492410459963        14.1333984997774       -4.53806795863050     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -19.1165762733574        9.38887970891544        7.22457217568592     
**************************************************
     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
--------------------------------------------------
  1.091409285086956E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.83955537008871       8.912682308870169E-002 -5.892493644977480E-002
 -3.390871169304543E-012   7.78382811900604      -9.142839803789349E-002
  5.688784337162845E-012  7.038462595368615E-012   7.87628581129763     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.94312349524103        7.32676716066289        3.15560159820727     
   1.92483590857552        7.37138832382105        6.97357627509974     
   5.88712447023795        3.64639998925579        3.14326718425392     
   1.85573068500394        3.75678185691471        7.02574093117080     
   1.97141802616511        3.37401529226795        3.05412391509445     
   5.87895097445946        3.59280469467346        7.24099967001547     
   2.07198468391413        7.29616749873038        3.00755566793253     
   5.90886807101873        7.43634765492594        7.14281827483921     
   3.86287751189530        5.42760148606907        1.12179027507284     
  6.760559592390143E-002   5.37917361679372        5.14383655805727     
   7.78609146921322        5.46224859705702        1.21776689305817     
   3.95610365565433        5.45099377232847        5.03517048577890     
   3.90335331662490        1.52838741679275        1.09279908777910     
   7.82835445856589        1.59973584664244        5.14430054507089     
   7.82764948536151        1.64235797998254        1.23772383980347     
   3.94063199545845        1.51950070622248        5.04256938200634     
   4.00258979129425        5.63807899157069        3.04989077827568     
  0.187690366255830        5.30611903377563        7.14509067561703     
   7.79560433976215        5.91435725997120        3.11785105223356     
   3.88708070734987        5.27070296489926        7.02084854113119     
   5.76174007541152        5.80222130732076        1.17622740358153     
   2.09351431652290        5.73081338999904        5.06053149869349     
   1.91379551040337        5.29173700296224        1.34011530226593     
   5.98871593408457        5.05750314536259        5.28335364117271     
  0.325907246011062        1.34545164292696        3.23525416465387     
   4.23935192560700        1.73436899864019        6.93887134189057     
   3.72942411336874        1.30681370605188        3.03222484921039     
   7.72054845668641        1.79211797989620        7.21816264922582     
   2.00318420858588        1.91209726655458       0.997663820760091     
   5.94062052699963        1.79688303432751        4.83579002768732     
   5.89946464851551        1.22962154083666        1.29869826948777     
   1.91273151219274        1.24904010243399        5.19482421194690     
  0.155469574239452        7.37847378148938       0.938649102477221     
   4.20801810210993        7.38229774313987        5.07800695055200     
   7.59021026852595        3.57310814303740        1.45217749806012     
   3.71053596203730        3.47497797974317        4.79439511479095     
   4.22021594780856        3.47982012629811        1.28865926013646     
  0.451564631327260        3.51086462045651        5.07105196925902     
   7.64683974111022        7.46258780792704        5.25327955761750     
   3.61741358458968        7.33394899414752       0.894337359460031     
==================================================
     Total energy (eV)
--------------------------------------------------
  -278.484496740381     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.572234585255645        1.36739396029772       1.246856464382447E-003
 -0.285697133738335       0.307589468666370       0.108208460844705     
 -0.582553361997282      -0.420489746688159       0.623195447225479     
   1.45876747536602       -1.87334859828119       0.223705171404498     
  0.252152939277141      -4.899249183941146E-002  0.240644240120049     
  2.648781900070525E-002 -0.290255811470569      -0.375281552517174     
 -0.570877887106356       0.206134277699736       0.211989353476259     
  7.133487614250487E-002 -3.985572441261011E-002 -0.346762613163972     
  0.287024123167443       1.259622749087326E-002 -0.123753640542896     
 -0.232590289222283        1.52154546244279      -0.126579468197749     
  0.376980000156357        2.45774250881579       -1.02746470539695     
   1.04028618302058       -1.02608353673588       0.350651669549777     
  0.697764967400531       5.434138036320652E-002  0.324220319504283     
   1.00216329946133       0.390269458517827      -0.128790353598262     
  0.509511996556179       -1.36280519631956       1.834148745289353E-002
 -0.241253671156897       0.846381881909190      -0.329027914783645     
  0.253359612098677      -0.196296871936105       0.869439356976143     
 -0.913399108693717       0.186531803448624      -4.366499658289839E-002
  0.250476388706231       -1.50777674258978       0.594910981049783     
 -0.106467660502378      -7.427570209278930E-002  2.432921309703814E-002
   1.46520055778116      -0.663213213106838      -0.514874914219023     
  -1.64880256224384       1.905269129812030E-002 -0.110012334274415     
 -9.005332418370018E-002 -0.732465662538048      -6.773752476177233E-002
 -0.516337316440701       0.671866490878149      -0.763500750899026     
 -0.629821653822533       0.182891737268533      -0.134991842700942     
 -0.367550584752736      -0.250255799926179        1.17286392480732     
  0.156019064244265       0.318344639967916       0.430519926286679     
 -0.321504468657036       0.417301792667950       -1.98824144733615     
 -0.647518226776483      -0.210238493777080      -0.229218971395554     
 -0.811218156326348       0.152369556415482      -0.133127220700573     
 -0.395508622894966       0.491567712713774       0.356580812565416     
   1.48996444591827       6.642440458765573E-003  0.646095440237036     
  0.426735959161507      -0.153088155155437       0.145376566782551     
  0.465399557039241      -1.278211667710720E-004  0.506878852646247     
 -8.173934608110102E-002 -0.392977082738856       1.856067280505119E-002
  4.868044151384869E-003  0.119841196011569       0.146753684888744     
 -6.870867785081743E-002 -7.615210994363332E-003  0.104149122951362     
 -0.535961829491597      -0.978414038576868      -0.643422574265644     
 -0.509706252657316      -0.538892398128624       0.328610797199320     
 -0.104806427325361        1.04205333750986      -0.363382924419433     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   9.71716110043685        21.5452351621524        2.15949422280839     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -17.5859184170187        8.23762301889369        8.81321353213110     
**************************************************
     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
--------------------------------------------------
  1.091409285086956E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93586694909367       2.044354385935564E-002  4.164435755436806E-002
 -3.560836685056939E-012   7.84876265992296      -6.466635135337757E-002
  5.629258723549058E-012  7.039491212281669E-012   7.88133595022192     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.93617340834091        7.42778478006482        3.22085822866210     
   1.99435621681255        7.26872204495439        7.12620836158101     
   5.97170955488527        3.59049637049343        3.25122049212650     
   1.99221681574405        3.42550766150794        7.07429106820948     
   2.06910938102376        3.63992249729825        3.11323576904622     
   6.07082655009033        3.62491367182073        7.11854122107236     
   1.93457318084788        7.45400052513708        2.95971939935538     
   5.99712233411815        7.51747270700809        7.05949909587379     
   3.99020567227129        5.51993096703354        1.18379275668751     
  9.249140277110195E-002   5.51345620172494        5.07019121747676     
   7.92288717889437        5.55809618430136        1.18473855583347     
   4.06268138763600        5.47330876541852        5.12573716186029     
   4.06167136117439        1.60331672825673        1.23745914971868     
  8.385637562808386E-002   1.55309400527002        5.20676108533046     
  6.508528396107237E-002   1.60427104132983        1.21288191296955     
   4.07802596149325        1.51929026359332        5.22812816163785     
   4.16869993082299        5.52979208477230        3.11095107741274     
  0.131269410884358        5.33924592090299        7.03281236665733     
   7.68961539744307        5.71582351075998        3.09045343329922     
   3.68562297500975        5.31535002845917        7.04246517459738     
   5.93059236758120        5.69949372551826       0.780057134245202     
   2.11704729195458        5.76951590781814        4.93593799621094     
   1.97463385330721        5.38481596339174        1.27488371893794     
   6.08798749944888        5.14699100855315        5.21305279267359     
   7.93177649889940        1.03162489201901        3.22392688437208     
   3.89994786448218        1.86145235503029        7.13150324087138     
   3.88953615000392        1.34857495320261        3.19823248709930     
   7.90198342612036        2.00181762039506        7.23148303215012     
   2.10283201465405        1.76673279391073        1.43708635030017     
   6.02187990741424        1.92638324684183        5.29150048065633     
   6.01658807408197        1.44417985624547       0.985101991834407     
   2.00020681889566        1.20680686005076        5.35005666067955     
  0.265530956170738        7.41153745780437       0.973557197534234     
   4.25962670640628        7.46013264398172        5.31622254003041     
   7.84822830117516        3.59874230498171        1.50209058812235     
   3.79078742377337        3.48736118173222        4.99700781873929     
   4.29538718401323        3.51106421358879        1.45421661081636     
  0.343232521512746        3.54560691370765        4.78314102708582     
   7.76228610316240        7.43968963111887        5.32676984700586     
   3.85087975728315        7.47751125449309        1.06512184132169     
==================================================
     Total energy (eV)
--------------------------------------------------
  -278.525749305478     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.150480614767504       0.346283496112682      -0.223661198268874     
  0.424483072897764       0.205244978184993      -0.658457259767478     
  0.336263659323897      -0.282686474125357       0.201146917945083     
  0.204466601933353       0.365458160244354      -0.113825122418407     
  0.416801706791520      -0.257666248725187      -6.179782147565004E-002
 -0.613727395153563      -0.180920017346558       0.627228180884836     
  0.572044946171518       0.114239585240093       0.538881998302428     
  0.139605620107364       0.119092587309719       0.303184200310204     
  0.338871972483592      -0.672143534837293       -1.10396131349905     
  0.222809918589481      -0.711954049958083      -0.348655193620637     
 -7.393266900086806E-002  -1.17353086677820      -0.524101458165588     
 -0.582197377578299      -0.250337057166759      -1.744301634812353E-002
 -0.299585594814553      -0.311164613015721      -0.111556118190448     
 -0.111834401511691      -9.634929600206249E-002  -1.01697193324362     
 -0.169725732633709      -0.517719542060180       0.797974573399806     
  -1.49199528057240        1.29562366226970      -0.964455889790289     
  0.353799180080373       0.451091743443079       0.649747247263285     
  0.501441125097554      -0.364929933572532       2.157873901811256E-002
  0.196879726121592       5.875743825092540E-002  0.952616448647386     
  0.523863972386094       0.101212449121345       0.737947168884237     
  0.277381701915561      -0.153572467319169       0.846435180666366     
 -0.824513895338607      -5.994692235813262E-003 -0.327180906856803     
  0.306460841026777      -0.173791551549426       0.311285999696895     
 -0.867732731104932       0.665770781115456      -3.509179594730183E-002
 -0.301211394881274        1.62681891510002       0.277193419402435     
  0.443132373116244      -0.394894193165431       0.848487045184386     
  0.995952373003593      -7.914298138298342E-002  0.741738251081475     
  0.745097665495668      -0.539502444849926      -0.969959743537122     
  -1.16970037682795       0.127709917613172      -0.740147019539207     
  0.143866320185594      -0.648941608719539      -0.580773144937999     
  9.168655905341670E-002 -0.227331971312914       0.855214636667876     
  0.336398304587537       0.287734123660714      -0.280391072282908     
 -0.177094995121346        1.54383657939828      -0.615188430807044     
  0.578741449540768      -0.605533286813555       1.565347910559804E-003
 -0.200297976994038      -0.492885814518566       7.833132804372471E-002
 -0.104215087506011       0.134299143897374      -0.224723752968874     
 -0.327306309844457       0.615633872101462      -0.414037443275913     
 -0.163997306831095      -0.480926321158589       0.535642814114427     
 -0.373063858764614       0.537626772660843       0.439231464519973     
 -0.151284572335451       2.956092404021248E-002 -0.438674747087107     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -43.9127352412046       -19.2781449142578       -25.1868163649246     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.14093720431233        5.50442498877914       -5.51074280777254     
**************************************************
     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
--------------------------------------------------
  1.091409285086956E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.92781492977801       2.646916666554952E-002  4.315863854582141E-002
 -3.558393509014994E-012   7.84354039913947      -6.208962072422801E-002
  5.622742594299700E-012  7.029992301698806E-012   7.87069683145442     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.93208806832260        7.40957949943426        3.20841545470191     
   1.99885692521664        7.27630329609413        7.12614800107023     
   5.97515258278091        3.60256365355383        3.25055127189690     
   1.98772833801345        3.45430526423024        7.06612707096060     
   2.08152972621791        3.64404116280812        3.10928970817038     
   6.05873811029029        3.62599733276341        7.11838674711714     
   1.93282871588691        7.45859326404373        2.95039619895988     
   5.99179578315325        7.51229610763393        7.05068753136210     
   3.98701291442221        5.52096278935262        1.17093697958009     
  9.545024953029592E-002   5.50964767834662        5.07740641909889     
   7.89920224102301        5.56111912896929        1.18889004961655     
   4.06356354360106        5.46229732008472        5.13345973290344     
   4.04477991662973        1.61436442257925        1.22423016104067     
  8.283085989962137E-002   1.56153169195144        5.20964411682565     
  6.557040494461280E-002   1.61120648817280        1.22225414304774     
   4.08387074718414        1.51410216198907        5.20424141766619     
   4.19075235721659        5.49590075048444        3.07794956354950     
  0.128136085890270        5.33960406380705        7.04228384454130     
   7.67018910978858        5.73408622156489        3.09966955661969     
   3.69944686045523        5.30813240272358        7.05682536697028     
   5.88052821552467        5.71543845960724       0.814139662757174     
   2.12438791841476        5.74983661964861        4.97144102168566     
   1.94160471398918        5.35503312439522        1.26653019494806     
   6.10702751863507        5.09372781683759        5.21365302274742     
  3.795223472125561E-003  0.988853438086203        3.16333374246957     
   3.90128742435339        1.85580773876773        7.11734058436719     
   3.90907220968765        1.33194086808525        3.19195192089617     
   7.91590162566899        2.00208915830498        7.18504531802660     
   2.07747892720259        1.77774390487231        1.41644668467778     
   6.01071491078428        1.93573220979541        5.27891652599774     
   5.96268784894033        1.48241368049256       0.977986658031157     
   2.02903848300325        1.22462564662182        5.32587340431164     
  0.286256761277699        7.40509718857132       0.984872354684128     
   4.25189084744498        7.41839052821967        5.31015644515675     
   7.85160029247586        3.61115615211095        1.47791358610592     
   3.78349591456424        3.49339844113376        4.96313489619949     
   4.29127618507189        3.52283147505336        1.45265078061731     
  0.355529646734319        3.52636684678027        4.74127288986597     
   7.76704593705085        7.43752207697609        5.36213859644608     
   3.86190732880142        7.48501361864932        1.06345443820006     
==================================================
     Total energy (eV)
--------------------------------------------------
  -278.423447859641     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.263623472130866       0.475044259375434      -0.226948261934603     
  0.409243248570961       0.276962302715084      -0.723839168557468     
  0.308537630665949      -0.404862324983781       8.182898844107910E-002
  0.241942758795690       0.197143605732168      -0.126448362952188     
  0.439211726376892      -0.277048021856162      -0.146342819021481     
 -0.587424088506993      -0.321165176444240       0.743494426474861     
  0.662984371623282      -3.813143037262666E-004  0.616980848851104     
  7.595819110697341E-002  0.223486469392671       0.418886297774903     
 -0.172988257611275      -0.677327302626963      -0.822514853251855     
  0.301818627985645      -0.928174451191829      -0.448439965968979     
 -2.714765637005970E-002  -1.06352120288486      -0.362792166125462     
 -0.457071967858340      -0.431868698884136      -0.390944603205574     
 -0.399329298851639      -0.262003189860368       1.521657356886675E-002
  0.185964132182898      -0.330613766748588       -1.39400567766250     
 -0.438016161288283      -0.610301597049922       0.266892453564997     
  -1.70468408373663        1.17608004648110      -0.697703135672023     
  0.191257080469428       0.616995904585532        1.23587679999751     
  0.394002217149710      -0.411916589926299      -0.179783165104229     
  0.355781478695053      -8.009435484843302E-002  0.952564241847012     
  0.453157035016887       7.187629605090952E-002  0.454032567308728     
   1.03065271040073      -0.115326719469273       0.577512852631913     
 -0.911457765883421       5.914745071772862E-002 -0.458654200120784     
  0.681485045640039      -1.024126157762479E-002  0.308096279251391     
  -1.07419583940055       0.975921621515448      -3.395271969854780E-002
 -0.442250424653450        1.79070906349508       0.465068587543792     
  0.332323706459432      -0.306792164440040       0.659037954197172     
  0.873019631730269      -2.839074892251440E-002  0.596013362215655     
  0.550332371812216      -0.500248007003289      -0.218937801656004     
 -0.861372186880615       7.623255802184473E-002 -0.606646907248542     
  0.285120623959247      -0.693833699707839      -0.545043039579948     
  0.898560030734070      -0.341650733815897       0.729668786308808     
  3.277548141310011E-002  0.167264839134254      -0.289796779543478     
 -0.342468554429528        1.61081276153734      -0.676854932810848     
  0.697217611343073      -2.798989796178417E-002  1.138340378208468E-002
 -0.382484042074030      -0.597001829878272       0.170053035163760     
  1.979604568410797E-002 -5.496021533331726E-002 -4.648289251129915E-002
 -0.404816238735238       0.523204353949197      -0.477387145185237     
 -0.284369521377346      -0.350986813153443       0.717979651873896     
 -0.335546977988044       0.746655655429611       0.288129044566302     
 -0.333849912567858      -0.158857966993912      -0.438477282443468     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -35.7403114074139       -15.7135693907974       -20.1011689993239     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.88739282626534        6.49526418215515       -6.15723674235320     
**************************************************
     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
--------------------------------------------------
  1.117579307776597E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.91776314072058       3.262175864567975E-002  4.306053768264161E-002
 -3.554538094010528E-012   7.83820540717953      -5.975016519242977E-002
  5.613479244410844E-012  7.019891659581840E-012   7.85939442798282     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.92619523146335        7.39153185348520        3.19422916905132     
   2.00388455400335        7.28517412792718        7.12203073165476     
   5.97692016971136        3.61333303726367        3.24805556717942     
   1.98214011407336        3.48489539845766        7.05723326021375     
   2.09484460478640        3.64763685563286        3.10440814107069     
   6.04285306266621        3.62622209357027        7.11875946313951     
   1.93171340151816        7.46251897477593        2.94118937539246     
   5.98554567234635        7.50699555398556        7.04073490280503     
   3.98226330166463        5.51950433486990        1.15530382310997     
  9.882885694105760E-002   5.50320364884843        5.08332962339171     
   7.87332092524137        5.56224567962385        1.19076904613048     
   4.06227262406956        5.45068291412253        5.13653924225913     
   4.02503227263276        1.62462041575858        1.20951162139785     
  8.164564327948298E-002   1.56835333635301        5.20879979979291     
  6.558308300944804E-002   1.61563061966026        1.23259964340318     
   4.08493971499783        1.51243595620164        5.17676757729295     
   4.21600576110779        5.47121822314314        3.06265241452363     
  0.132834557511457        5.33461126745859        7.05062931547809     
   7.65637130919815        5.75197331146629        3.11994853661504     
   3.71607653870531        5.30340415328315        7.07915239914869     
   5.84535460624034        5.73280924305129       0.856117230420991     
   2.11555785256163        5.73083753792073        4.99900288675602     
   1.91697031433331        5.32536515914219        1.26204482572004     
   6.11268610677116        5.05284674306310        5.21449760152514     
  3.956067682619470E-003  0.993415071998351        3.14740437307424     
   3.90644202864257        1.84741743231801        7.11049542298627     
   3.93956227015201        1.31339580303337        3.19479700419805     
  1.686488835190392E-002   1.96035046036412        7.08662324033900     
   2.03997592595783        1.78887387985176        1.38423453882289     
   6.00390138092447        1.93520925667433        5.25508691539895     
   5.92011212947548        1.51281218504072       0.980131128834090     
   2.05564057065757        1.24253187291028        5.29614135641659     
  0.302851811858477        7.42200142711125       0.986608579555295     
   4.25577748363540        7.37565673266251        5.29859795380548     
   7.84985620353969        3.61426497650849        1.45462051003994     
   3.77807442984408        3.49708244891909        4.92617307551749     
   4.28266366457153        3.54458086044329        1.44432890624116     
  0.362328531538665        3.50183071340416        4.71194383975501     
   7.76594180815917        7.44738024190356        5.40234274423296     
   3.86569426840883        7.48682455344617        1.05530647834922     
==================================================
     Total energy (eV)
--------------------------------------------------
  -278.392853151407     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.345217888075067       0.613901609354721      -0.222360507012710     
  0.342012160038247       0.332075444196624      -0.775725524617905     
  0.294932227084340      -0.516430105776670      -3.719357195310425E-002
  0.255146951974279       3.421977979850600E-002 -0.126638892061800     
  0.363764498959510      -0.287414058805380      -0.210984449800676     
 -0.506675510004279      -0.459945593867140       0.798393030710797     
  0.665112053674932      -8.289279810033254E-002  0.662754094901910     
  2.015305740246606E-002  0.301316389288443       0.550433619143104     
 -0.615485094158622      -0.613377613325191      -0.180741629549615     
  0.203912876484668      -0.953029585877287      -0.519161580007752     
  0.149797408274639      -0.715875741579287      -6.120695759887647E-002
 -0.371992159665084      -0.590157600919475      -0.586850938720538     
 -0.469093018426164      -0.216366754974010       0.241970266620044     
  0.433389666507149      -0.552624665278004       -1.93783714990404     
 -0.728806617486495      -0.684728462969489      -0.229913591433819     
  -1.75001334680190       0.960412456883546      -0.295197209697381     
 -2.199003142392851E-002  0.761018530843593        1.45477877648270     
  0.269088545447888      -0.425271226950718      -0.281794446535984     
  0.548008057455397      -0.215581836466891       0.660253099112287     
  0.353474946282094       1.510279053803033E-002 -0.124527866971216     
   1.67329539606910      -6.282992034979712E-002  0.282904333655792     
 -0.880940217314473       9.847863208317351E-002 -0.514810993370464     
  0.903469738726090       0.177750927431228       0.302465319390354     
  -1.04887787702580        1.20314624422463       8.971081365318281E-003
 -0.470054782992226        1.72454086289060       0.692216931127532     
  0.201152659037277      -0.200188150733153       0.320242614560401     
  0.639528038783406       4.110140716810857E-002  0.222086917714555     
  0.313004031349389      -0.284853933172523       0.650241297884055     
 -0.317282170089843       3.630556555620962E-002 -0.390627152915888     
  0.324724779728510      -0.633030518409896      -0.419133501321724     
   1.48392749419274      -0.418415414803573       0.601526883914526     
 -0.195079473015579       3.755787355709504E-002 -0.287145199343426     
 -0.496210634949239        1.15345434638406      -0.643279714628147     
  0.703758810381866       0.559718555603843       2.701554846243653E-002
 -0.555545676387118      -0.483162854827897       0.224711642660411     
  0.125072222371228      -0.207040971402592       0.169295105181418     
 -0.461220189805287       0.171439708656364      -0.511170637750666     
 -0.327570143699871      -0.191732735099488       0.777624113899326     
 -0.235366740013961       0.721096617547641       9.371245830011452E-002
 -0.475192645922223      -0.144308999975410      -0.389958186832235     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -26.1275577686647       -12.4365816907331       -10.8324000475260     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.88601663967336        7.06704789071666       -6.27370931300881     
**************************************************
     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
--------------------------------------------------
  1.117579307776597E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.91981084719906       0.169482124931255      -8.706023071229142E-002
 -2.555035676099395E-012   7.79321032294329      -0.142291877685690     
  5.445355453461472E-012  6.898299071723227E-012   7.82328441294082     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.83685949126050       0.345092304910421        3.04082915725365     
   1.82651947292585        7.76808186814558        6.79095985418170     
   5.80523314239573        3.86210161009239        3.11410189862846     
   1.73688593341443        3.88191562380891        6.88684827328164     
   1.87634411715381        3.68621891997595        2.95093781116303     
   5.83015270378568        4.09660187556724        7.00602581047982     
   1.74958109177311        7.81923418185689        3.11521260150889     
   5.82054001644437        7.87983460454688        6.74402408050405     
   3.85674022529134        5.84304027377332        1.01707343921410     
   7.77396529398083        5.95267979954537        4.89552881074408     
   7.78404767808836        5.97223902299476       0.984981007893649     
   3.84354881017046        5.93758541894917        4.90118816556849     
   3.80293830225116        1.88380293619723        1.11516452589937     
   7.79855319229884        2.04098284002100        4.98180951536088     
   7.77301323998768        2.09639252684200        1.11582506812012     
   3.78371552322327        2.02550665422560        5.02347372161223     
   4.19341506276806        6.07915631104457        2.90189155759275     
  7.858866601831657E-002   5.47981502198256        6.90710534148785     
   7.59976458192835        6.23876237303358        2.95209471408489     
   3.48795521079232        5.55412785515173        6.90324066310320     
   5.84307950126784        6.16754451049036       0.787538819750854     
   1.83562717432437        5.88833547104999        4.71934938277129     
   1.92600062199392        5.76665596062531        1.43177121165326     
   5.77733531623281        6.13239698392639        4.98296581013901     
   7.89781000677973        1.92181368762334        3.07192415202697     
   3.98509829791199        2.24587353674932        7.03333255373774     
   3.68295162089010        1.52110205906486        3.12644351064456     
   7.69800290899133        2.36416490198234        6.94654845458773     
   1.85123327873464        2.12066924101242        1.04413791123495     
   5.78118694392607        1.85589236921532        4.79101777501662     
   5.74723482732619        1.98011001052055        1.24309862632600     
   1.82716187660398        1.94129367029719        5.28112346178924     
  1.082021318129357E-003   7.77146167362374       0.721435452402091     
   3.70252243932683        7.83355973822957        5.18416705232092     
   7.63774526518666        4.07801076744630        1.41621525430344     
   3.92444250280846        3.92641156145774        4.70724826023662     
   3.96524311828869        3.93804778467460        1.48762442763806     
   7.81127046499829        3.97239361791631        4.50660680481678     
   7.88934530154233        7.89856587066276        5.07385034117272     
   3.69754707205702        7.76148019899035       0.769738832773216     
==================================================
     Total energy (eV)
--------------------------------------------------
  -278.345638476811     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  4.672418614982012E-002  -2.33187385534675      -0.391509299827146     
  0.123217732743632      -0.198037929107537       0.730838074004954     
 -8.113085556056223E-003  0.792248500976796      -0.402254044455653     
  0.908476696509364      -0.817235219349836       0.249069238486638     
 -4.439168621731770E-002   1.05979419551759       0.492802931812408     
 -0.361059817166845      -0.395209052957143      -2.204932100783035E-002
  0.289556210173604       -1.09205476885168      -0.603573708020629     
 -1.555501187918085E-002  0.716156071042997       0.387596979127193     
 -0.543271011157591       0.221283141620933        1.05408936661204     
  0.244082545560546      -0.324782333952545       -1.66419468581957     
  0.819060892863827       0.592124588358050        1.17047594977021     
 -0.926870796605107       -1.26903499167552      -0.588020760309254     
  1.916062996639306E-002   1.57238510811599       0.292135354037131     
 -0.733541615651242        1.01300288811590       0.823527448754310     
 -1.755694230962354E-003 -9.209404157131974E-002  -1.23541127867666     
  0.678064118573591       -1.21047716840126       0.944133525033607     
 -0.129924054863993       0.483825839539284        1.21133115710659     
 -0.781435742716515       0.571807699484241       0.641107600616442     
 -0.109723948895760       0.444112929053044      -0.424276818666349     
  0.864243384474997       0.418512808054099      -0.323372395647312     
 -0.387352991730247      -0.480915218203775      -0.792097941038057     
  0.198397565904106      -0.490907064431990       0.126816755820924     
 -0.726299830745436      -0.214443657053588      -0.531144664243476     
  0.791798531741976      -0.625693482061057       0.942735246390132     
  0.231665727134290      -0.744043249048778      -0.991144979239475     
  9.647421457774211E-002  0.140119750485867      -0.777562113956588     
 -0.373736442927711       0.881162962296989      -0.715590996059887     
 -0.529753791532314       9.229431741843473E-002  0.185779306028400     
 -0.348875554538951      -0.142026971386447      -0.204301478586691     
  0.196471810132886       0.838939901233590       0.931562878637191     
  0.831422119035853      -0.137211034069262      -9.275296895508149E-002
  0.249973741819636       0.245353432877240      -0.374450103725358     
 -5.723973329539130E-002 -0.229401350162429       0.192375632427250     
  0.168527309760099       0.365473141311509       0.264939175109378     
  3.068099952197651E-002 -0.423944549688633      -0.754466444974561     
 -0.221580376979435       0.606890909119601       6.031061385232078E-002
 -9.682999031364024E-002 -0.804724767380314      -0.799389292058806     
 -4.610691513582684E-002  0.725989028515473        1.20592661113909     
 -0.256122600751762       4.128691940277457E-002  0.410610386938669     
 -9.360656674384715E-002  0.193569174685294      -0.632896447795992     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -7.85129698248615        12.8692304647010       -4.32476958874206     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -17.8465548782746        15.5764262017999        8.80284878475731     
**************************************************
     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
--------------------------------------------------
  1.117579307776597E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.91261612689371       0.158742042240573      -7.607823090065371E-002
 -2.554664178116480E-012   7.78675919698812      -0.138791594654375     
  5.440943343554871E-012  6.889457838506953E-012   7.81417133820408     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.82932955816502       0.341812870604339        3.04149522035712     
   1.82069875241875        7.77624034891611        6.79597546089530     
   5.78617181041096        3.84789512388242        3.12727909679191     
   1.73429274543185        3.87591813219253        6.89325284174878     
   1.87527020881776        3.67663783358256        2.95015091364266     
   5.81629907267626        4.09449385495595        7.00460493058222     
   1.73607300063536        7.80548506332572        3.09603929885423     
   5.82161420779002        7.87949572414371        6.75533123957029     
   3.85556748080314        5.82724990462464        1.03439308726458     
   7.75150019272889        5.94516350240549        4.88423706386250     
   7.77208987033829        5.96305544735839       0.985728758069603     
   3.84810780599863        5.92366491789531        4.89770873347696     
   3.79229418836692        1.89153407585968        1.11426180774947     
   7.79352744165561        2.02910191217523        4.99555639096934     
   7.76840402292367        2.07395376683906        1.12353255801200     
   3.76395537048981        2.02072167097246        5.03014435413196     
   4.21281701819759        6.06275209478448        2.90214567615008     
  0.108497805325651        5.52179184356845        6.87675437111740     
   7.52728049019381        6.22324014473763        2.94741555704848     
   3.48478941310266        5.55000610772626        6.93521434957877     
   5.85326309132934        6.16669878084177       0.770447405846876     
   1.80257990284072        5.87230685364256        4.70226005309963     
   1.92612555894740        5.74746429189465        1.44263722041479     
   5.78112707934933        6.13228746028430        5.00018245420709     
  8.104381248486234E-003   1.71252715525591        3.16164040899845     
   3.99636003991097        2.23599069640790        7.01182972304016     
   3.67803653135735        1.51492338533705        3.11995338733540     
   7.74185277356148        2.34618667723563        6.94915059427850     
   1.85923414670707        2.10241056006598        1.07008241390632     
   5.78431713157793        1.84910031128895        4.79634691468470     
   5.72521816960840        1.95465185206498        1.24877097222798     
   1.79558832595998        1.92004161920677        5.28619913810779     
   7.89689657007866        7.93551275175361       0.638765328395679     
   3.72883293865934        7.83268312135537        5.20965213660071     
   7.64493606868605        4.02003492932064        1.42171683725201     
   3.92894409956735        3.92297147966384        4.72786704055352     
   3.95610335162491        3.94312324441259        1.49672528513874     
   7.80566229850450        3.97617304679873        4.54152821667449     
   7.86634807960445        7.88648821852303        5.07980551776595     
   3.69838177599580        7.75706319075247       0.808447262344563     
==================================================
     Total energy (eV)
--------------------------------------------------
  -278.323658626698     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -4.756458624209989E-002  -2.29665383717010      -0.322724550522314     
  0.175654940530164      -0.351236826144333       0.667715553017136     
  0.169904123100106       0.749364452640490      -0.442300588637569     
  0.847515835683750      -0.654058881585670       0.204912339259906     
 -0.108649569024967        1.07148056697040       0.595964368562680     
 -0.261342987370203      -0.420823715243482      -6.433632012087671E-002
  0.487650451404006       -1.15633218391240      -0.546442598224969     
 -9.511973161586633E-002  0.719148118796303       0.334383783383696     
 -0.505042797159564       0.700309968463254       0.862410771006534     
  0.435349102311607      -0.244561060079548       -1.47206488829002     
  0.929492797064884       0.220357697891519        1.21212139723855     
  -1.17955424922816      -0.890656627242733      -0.360380412853163     
  0.182448166248388        1.20915742394059       0.363914025086736     
  -1.05796075944388        1.06080277685549       0.537950114782971     
 -8.813457644430334E-002 -1.293470423276986E-002  -1.04751150581303     
  0.873379948801150       -1.34627280889397       0.640280579376327     
 -0.129618339818273       0.458119260655162        1.43323390682716     
 -0.760872602527625       0.398138867948271       0.919190979951678     
  0.101614841621594       0.296719070577135      -0.512651462381257     
  0.815250287322994       0.352750201549217      -0.728100124839521     
 -0.685410992104917      -0.628855851049378      -0.735368028465456     
  0.651380920978275      -0.409334378522841       7.550678112086551E-002
 -0.785306167810329      -0.157703322315264      -0.496297610365167     
  0.516016538536598      -0.718075760195009       0.956543441351446     
  9.249668375879774E-003 -0.443945055336395      -0.932405525277035     
 -6.755302914744080E-003  0.218705763344353      -0.446802060983081     
 -0.416221723463526       0.963902718052002      -0.467881617612503     
 -0.788868349630800       0.161756087906309       0.274117443840532     
 -0.610364383381609      -0.104630651004158      -0.362274754142913     
 -2.555239418328505E-002  0.911651397746143       0.928294267093079     
   1.17938432855973       1.987765711001533E-002 -0.150545874433360     
  0.961663609452687       0.334009204604889      -0.395392951302149     
  5.038895637071442E-002 -0.492317429900242       0.215838307147232     
 -7.354345010432828E-003  7.122309770725521E-002  0.142306735744097     
 -5.109599485011871E-002  0.312425721314384      -0.737660867619672     
 -0.267670404616475       0.658620096206252       1.476543613160014E-002
 -2.584854007698060E-002  -1.15397758966903      -0.781696714350853     
 -0.137941195274618       0.405927201992206       0.953122013714006     
 -0.188075956830501      -7.634907212720572E-003  0.398009035045913     
 -0.152919291992107       0.189789146875864      -0.720649917839694     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.55046355730461        20.0934543923598        1.25302490364748     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -17.5595722514006        15.3178989233042        8.33091819005824     
**************************************************
     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
--------------------------------------------------
  1.117579307776597E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.86334857191058      -0.129579984964190       0.180257410625687     
 -2.530718092480001E-012   8.01663588612758       4.332180892226079E-002
  5.357776365780278E-012  6.653876614495586E-012   7.79071159819054     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.68566344930292        7.77688371598435        3.38948740104431     
   1.79209768130382       7.986483930051897E-003   7.01475697772690     
   5.74058376251413        4.01687324878008        3.28900937694194     
   1.84351506763536        3.88289014360297        7.17528351512665     
   1.70839608983649        3.99582579036083        3.28202664531542     
   5.68214834946966        3.95135522498378        7.09829643682786     
   1.84058857775527        7.87166988039553        2.93768150763882     
   5.67366020689606       0.146457450152789        7.23642055408829     
   3.69775516482357        5.93525163819047        1.22142170405011     
   7.66395979151279        5.92711868011465        5.32257586825656     
   7.65433824956535        5.93227181677494        1.37665015634124     
   3.69147345759901        5.99307873796491        5.12627753974403     
   3.68955374859399        1.97972632249230        1.35302710669978     
   7.66499262082660        1.85670338261044        5.20136550764273     
   7.63513202218671        1.90110266455993        1.38476441666657     
   3.65336773817511        1.91071901770577        5.11391195390616     
   3.89029324397409        6.10750849379187        3.24328729322302     
   7.78355236934696        5.54621739879250        7.21733551101172     
   7.51403675095766        6.16589222026715        3.31876308908361     
   3.48594351796503        5.85873312639170        7.13411577742825     
   5.72165188376269        6.06604231160791       0.906506686587879     
   1.68437760389595        6.15427743011383        5.06688178359698     
   1.75440352502520        5.70023783421366        1.41407216716987     
   5.69297810403775        5.78036379413301        5.44786541482432     
  0.307588898818602        1.77298800219687        3.11618763590666     
   4.03062350029562        2.15921755176669        7.08526078034695     
   3.49566882672114        1.55251953588875        3.21471872569562     
   7.52569374892769        2.20700818122111        7.19547710889595     
   1.78309795722351        2.22685860251569        1.24051771423630     
   5.67792537817109        2.02781769926292        4.81776534061702     
   5.67050386719010        1.76479987058882        1.65026860760939     
   1.72144884579972        1.89838869920858        5.42342726478470     
   7.82347819720665      -6.621736617203429E-002   1.08016713230284     
   3.82883532293178      -6.029660151573527E-003   5.46534296614049     
   7.38592225888667        3.84063623637685        1.46894132900606     
   3.69743242653922        3.99863825641808        5.09630944292967     
   3.90122215033004        3.95754327339273        1.47439487696526     
   7.67149050659252        3.95906111259895        5.10275461652466     
   7.61141406168673      -0.118171894071019        5.45785991183858     
   3.56044556148832      -4.968150281655627E-003   1.04006668014954     
==================================================
     Total energy (eV)
--------------------------------------------------
  -278.283886118028     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  2.601150393732941E-002   1.17508779217807      -3.418597559529655E-002
 -2.298933571624985E-002 -0.422545882241708      -0.251101750520367     
 -0.357581355652026      -0.108645359029354       0.246027174537421     
 -0.389435938111741       0.367089594937534      -0.411546264176596     
  0.224162552834382      -0.236593999647348      -0.252669735566223     
  0.304743923743517       0.331779414895385       0.219394658166452     
 -0.702503692278576      -0.258148584603901       0.605705016556718     
 -2.837886184777076E-002 -0.305751087631322      -0.131878364981315     
   1.11683466819155       0.326741092395288       0.592242746072237     
 -0.900245162908245      -0.248351277236119       3.887543967163903E-002
 -0.329489098608504      -0.996787015735430       -1.55733958046963     
  0.140594495588786      -0.183012730269758        2.64350407911707     
   1.36817881135495      -0.149332081497754       -1.31720551066871     
 -0.369749065964263       0.519064359506533       0.503064452729275     
  0.382915921438473       0.144720483270374      -1.812859606677956E-003
   1.45113124465178       0.783595990659575       0.679013536671041     
  0.136409220032697       0.172689937993096       -1.22254660701213     
  0.627678353679607       0.442379404456350       0.356272098383809     
 -0.108195883199370      -0.178074594478840       0.185849214165467     
 -0.296134065264124      -0.275924053467627      -0.811334415079413     
 -0.501407107741756       0.265390727210900        1.05049117339939     
   1.57269459062843       0.113766938933009      -0.763438257852513     
 -0.455459438339133       0.348307432443543       0.261142528246639     
 -0.415339967659411       0.663826109360172      -0.685439085354044     
  -1.29805653519897       0.327383162815585       0.563936394466865     
 -0.645250162583051      -0.203252070348416       0.677166746275175     
  6.156820228890030E-003  0.612823424550182       0.558839566572133     
 -0.523933502729017      -0.600571711605647      -6.758341046903495E-002
 -0.405163846195797       7.600340256658643E-002  -1.03047144906099     
  0.275618728185540      -0.422239206296993       0.247701672816218     
  0.184507387802897      -0.436213751107562      -0.135747331391642     
  0.489895837607593       0.386169030912756       1.964347472399372E-003
  3.372312434633611E-002 -0.482559085886579       0.241251822439887     
  7.083647018567574E-002 -0.625893101350665      -0.643354712874599     
  0.375963693687845       0.805658232473459       0.686363891046118     
 -0.613177219940569      -0.541585367162679      -0.665994700827963     
 -1.225289456195922E-003  2.146626216284417E-002  0.165961013675207     
  0.251340446287295      -0.962830427811059      -0.694514657461720     
 -0.537296458651836       0.354483724130520       0.223681084311130     
 -0.147501526945462      -0.594632121126906      -7.227016261749071E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -23.1055099879099       -61.5018296898894       -7.45235099928670     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   14.4463448382861       -6.83990156623571       -20.7190968962117     
**************************************************
     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
--------------------------------------------------
  1.117579307776597E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.86388425206147      -0.131402108926471       0.180459247796396     
 -2.524835627197323E-012   8.02567390779708       5.179525851484029E-002
  5.357199848124402E-012  6.653014583019896E-012   7.79296482975192     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.69832278459399        7.78098280893575        3.41252382792552     
   1.78314495553537       2.577986758504656E-003   6.99851672116388     
   5.74765641829929        4.03413283546182        3.29342544888628     
   1.83266677073210        3.88613215045041        7.18091245335072     
   1.71094692653101        4.01470539761922        3.28461216175861     
   5.68874607324993        3.96139526414063        7.10065858274813     
   1.82207914852957        7.88959544572914        2.95896737884880     
   5.66220646215751       0.140701617954605        7.23566976887701     
   3.69714235045501        5.93212205452701        1.22103828597931     
   7.64144870588304        5.93623373623290        5.33234127677233     
   7.65388191572972        5.95643138569694        1.39450157972935     
   3.69945892267854        6.01521021065461        5.12837689416717     
   3.68646696488798        1.98199359290491        1.35321435616983     
   7.66221616212350        1.85314532659828        5.21153893337787     
   7.63465256538764        1.89391274162975        1.38032920256188     
   3.65152203429368        1.91349893194226        5.11564312030970     
   3.90783484665075        6.12054422744355        3.26888380242593     
   7.78195528312986        5.53762848384974        7.23462373094422     
   7.52619177684866        6.18438842326384        3.32465671060926     
   3.51690670930947        5.82807035299295        7.13278623735600     
   5.70306702265245        6.05814111816779       0.965814375173984     
   1.68059048719415        6.16761653409935        5.06287941355928     
   1.74370243979259        5.69558326213333        1.43460096175714     
   5.67741788895975        5.78727383548488        5.45529410628304     
  0.331516541934072        1.75878403568161        3.13565428180395     
   4.01948268521041        2.15314960439519        7.08015745563171     
   3.47141068798974        1.59148333351275        3.22742449794358     
   7.54534919056294        2.22450499898843        7.20797922630179     
   1.76241381815052        2.25246604626886        1.22239297670390     
   5.70231325556913        2.03247438048690        4.79527258988491     
   5.68966542511059        1.76366643268841        1.66409970093297     
   1.74554536032196        1.90627848408763        5.42479581150278     
   7.82388524533540      -9.666595730671652E-002   1.07542600285702     
   3.82485171790210      -1.589236019076617E-002   5.43384774599624     
   7.36706227316792        3.86346880109041        1.50035389005386     
   3.68549111860636        4.02238363707591        5.08826481856173     
   3.90849903699066        3.92972988394628        1.46802968438471     
   7.67129188955551        3.95501642262193        5.12643824116945     
   7.60747784623736      -0.110105475065229        5.48585529824972     
   3.52104581434889      -1.922344143908861E-002   1.04816082398223     
==================================================
     Total energy (eV)
--------------------------------------------------
  -278.292418649606     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -4.221481828654879E-002   1.24635415450033      -0.112526653614354     
  2.106339336030294E-002 -0.431878572413997      -0.205365562523026     
 -0.458401316461954      -0.145346731375520       0.251279435978995     
 -0.334585959583516       0.457663452254236      -0.498384105751080     
  0.170545279225226      -0.320098733497557      -0.168917771037605     
  0.211053528915276       0.264120980949171       0.300888920478431     
 -0.449893329413361      -0.361468689039938       0.574165614605455     
 -7.451860578649014E-002 -0.347553296019189      -2.748234226281671E-002
  0.852232051285210       0.323391568351077       0.908384766433349     
 -0.250393374751436      -0.376202700350457       0.107293179164202     
 -0.397896956743455       -1.57191743764603       -1.72766165264410     
 -0.259581858761104      -0.547826163766369        2.83971663012232     
   1.15445839511714      -0.340778023860841       -1.18637862175578     
 -4.680485534653130E-002  0.687424126685162       0.303768522435529     
  0.437595806670207       0.435967941675155       0.316278565341339     
   1.64264547540100       0.949971064907394       0.616676365084228     
  7.360813191297567E-002  0.142880691773583       -1.75138442777781     
  0.503975665227808       0.605929666691782       0.334680235810345     
 -0.181570361995802      -0.157339435248474       0.391716188215664     
 -0.370679072335561      -0.144085345357554      -0.663992883132353     
 -0.290028822585936       0.428795211376223       0.783573259443065     
   1.40617597735476       0.141010354296178      -0.664100409448510     
 -0.210579066999758       0.435307082702137       0.117522809420905     
 -0.250158543017264       0.716250776484626      -0.658276002540124     
  -1.46438024633915       0.450858972976272       0.373370462741766     
 -0.436251821552129      -0.223174318886328       0.733355770448865     
  4.034231352766629E-002  0.496698650394996       0.168920136701815     
 -0.587135603845881      -0.703169196700429      -5.741640563744228E-002
 -9.182326262869797E-002 -7.458103487613452E-002 -0.915201824994930     
  3.508921079219199E-002 -0.488117910965736       0.396708663934672     
 -0.124587682002430      -0.543209890857430      -0.214983602695946     
 -1.240362415444440E-002  0.339087117039562       0.108266928811779     
  3.144042328178902E-002  1.910968356475816E-002  0.200296968880610     
  0.167791253305668      -0.383581859896011      -0.439053719395064     
  0.495908062740533       0.440313639354969       0.546463980024721     
 -0.535270557702420      -0.764337362199571      -0.620720834638975     
 -2.009481777029579E-002  0.441735705280424       0.200144990047396     
  0.223934690436410      -0.766045831289181      -0.746387007088134     
 -0.580065622810498       0.187831907105721       0.200261513513338     
 -4.057971922338673E-003 -0.515516496512134      -0.116103416671399     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -25.2332952708470       -65.5791286463091       -7.91700779181551     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   15.3999248803133       -8.57481623363157       -21.4886903161584     
**************************************************
     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
--------------------------------------------------
  1.131894092650926E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94078588495997       5.482340485752284E-003  0.282843191306892     
 -2.150663780645783E-012   7.77889003994795      -7.498569090876568E-002
  5.210418525973643E-012  5.838898385679250E-012   7.85461933057960     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.68921351650002       0.150727420700676        3.28686320260780     
   1.61840686338468       0.117205896688071        7.23476126412870     
   5.22171074897397        4.04902649474567        3.09751302386827     
   1.37604527609668        4.06310915759694        7.06257571162580     
   1.41222144108608        4.09112151788537        2.84784205218767     
   5.47763935646414        3.80044694361396        7.12762412724994     
   1.50219101649932       0.100970036066001        3.17079924778016     
   5.68626033527834       0.183975629905371        7.08777144474815     
   3.52180736833065        5.93414317935841        1.15528013314572     
   7.43481996594550        5.93068656790522        5.25855134829330     
   7.39349111002299        5.95784249009002        1.26500785008159     
   3.50007545504862        5.89866220671823        5.09254086318709     
   3.49097401336435        1.94871732165004        1.15216681998515     
   7.50631712445457        2.15821171508284        5.25597087070587     
   7.47208512758024        2.00305996181454        1.37360479769819     
   3.48047241033333        2.04908562777665        5.11550682046462     
   3.21696248007633        5.44509996626532        3.05335570601094     
   7.19460145278124        5.85366509524493        7.19407480306820     
   7.60590150716871        6.18469672873792        3.27823944749421     
   3.66630992616945        6.28994656990303        7.06082466519801     
   5.43818825693798        5.99725489689733        1.51850715663529     
   1.45575451645368        5.80153229275508        5.12021416461242     
   1.49651963598258        5.85955541697981       0.844943415381804     
   5.51303141524200        6.20837978921933        5.06881742776854     
   7.77434094497692        1.98550374985703        3.31081588415127     
   3.73269166864553        1.59755104528700        7.03502885591577     
   3.35641783582032        2.34698614992140        3.10677769940882     
   7.38220337395506        2.40070663624703        7.19486871989077     
   1.56066338419673        2.04585352326431        1.07456425542359     
   5.48591324918602        1.91626216404821        4.94568605029078     
   5.52373437593211        1.98471974446900        1.32852811136101     
   1.54622334556277        2.26844404655158        5.32919557808964     
   7.53709901821518       9.433317799124628E-002   1.05847235731917     
   3.50891534796560       2.782864264611108E-002   4.68781606717399     
   7.31358890046665        3.96893293370147        1.55348487653750     
   3.64817620244284        4.03438916584761        5.32231107148503     
   3.47530228588559        3.97381800028477       0.889709758175870     
   7.10664204365748        3.99809036980125        5.03783920751852     
   7.79653059575758       0.148758679014594        5.66596633691131     
   3.34884494884302       6.042338368654745E-002   1.55130541382178     
==================================================
     Total energy (eV)
--------------------------------------------------
  -278.432387700617     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.625285246702611      -4.744235833202688E-002 -0.180933634586251     
  8.154048138397278E-002 -0.159028611342628       -1.05842998590035     
  0.744407572436635      -0.624896845544364       0.430312975836845     
  0.358366214004565      -0.259380395005327      -0.269533550198246     
 -0.829316445481135      -0.925927723971656       0.450761225104477     
 -0.497971002579508       0.861544528994923       5.338372955254440E-002
  0.230703168212433      -1.979178338529816E-002  0.383192986470845     
 -8.347758122157124E-002 -0.476201920906152       3.188003747645349E-002
 -0.686580620075413      -0.321363476467181      -0.451072325671041     
  0.343274747893992       0.543810604355300      -0.451046734684700     
  0.585502050019850      -0.733321007098600       0.963029933084747     
 -0.335623275706796        1.34041008683574      -0.391288991797992     
  0.726331713919529        1.08423947435440       0.801296182994201     
  0.310234785947315       -1.65837873600008       5.610355145888638E-002
  0.513032766869522        1.36725102975343      -0.707418787400189     
  0.253863428134254      -0.597719096215924       -1.02866910962250     
  0.992113244906900        1.58567260125271       0.770034856001570     
 -0.149362657669269      -0.965272202026483      -2.942730610514185E-002
  0.140163886366045       0.120303474352866      -0.229608269456946     
  8.454701484345675E-002 -0.113728055555345      -0.160453774280141     
 -5.140470887915022E-002  0.210015560022309      -0.200468768551465     
  0.603426924686131      -0.429227619750912       0.300491587749875     
 -0.223504123682212       0.157693763149920       0.347711911485846     
 -0.369517654084183      -0.123390400719781      -0.362712703989842     
 -0.344546280245629      -0.830078903834836       0.278596613295058     
 -0.459461161644275       0.744706780043210       0.434607186164125     
 -0.148146619567616      -8.660316189925769E-002  0.390275646490122     
 -6.575058109106864E-002 -0.527498223891527       0.774543265175092     
 -0.653020459698131       0.173907541706133      -0.675776907306166     
  0.373611071193303       4.486467431461128E-002  0.495712427420012     
 -0.815487768138457      -0.261280002659049       0.160518606336053     
 -0.107609259590353      -0.107510386165288      -0.383158347635105     
 -0.215596746135131       0.100857456844968       0.422179376970385     
 -0.691575476392969       0.661345657738670       0.258540064706521     
  0.220736225180130       0.591929308099790      -0.192805169618766     
  0.298380107128677       -1.11394241581185       0.716234825934230     
  0.324356266955795      -0.496258156192142      -0.632772286449596     
  0.310728199784635        1.26184783626987      -0.182085050572752     
 -0.506017275613702       9.346947771514057E-002 -0.832915120768521     
  0.359618049512337      -6.845092805293579E-002 -0.102360843478456     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -19.6752256711006        16.5471562845743       -23.8992703175293     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.47200317159183        8.37290133713076       -25.0898402182190     
**************************************************
     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
--------------------------------------------------
  1.131894092650926E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94872916848533       8.220223837836908E-003  0.278129159892941     
 -2.157076184388293E-012   7.78678867024644      -8.403254357563752E-002
  5.205471197112516E-012  5.829175459489344E-012   7.84781348981008     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.71829490296582       0.147942051366804        3.28445642479765     
   1.61939747968497       0.114347677805844        7.21625992773994     
   5.22470397529224        4.03686168364413        3.08110944798368     
   1.38108729283881        4.05864487123891        7.05370256126093     
   1.41106682806256        4.08445688377477        2.84621252472569     
   5.48055992969720        3.80031376470834        7.12219957718334     
   1.49930706832599       9.647227966177876E-002   3.16458726642294     
   5.69867047686587       0.173762027624014        7.06664190483767     
   3.52969490678223        5.94943470772763        1.14801217910010     
   7.46122839561717        5.94524924290371        5.23814669923975     
   7.39787461360702        5.97601213092420        1.25637353241146     
   3.50224685673738        5.90580915125602        5.08544961456916     
   3.48635505052665        1.95982560413628        1.14028923366226     
   7.51070494452665        2.16030561115568        5.23011147028638     
   7.47321791322029        2.00546648843965        1.36489453473116     
   3.48390107257873        2.05056226179654        5.09545780608297     
   3.21831228703462        5.43467034531974        3.08581874586084     
   7.18689916712062        5.86602119757141        7.21497394591786     
   7.64318577120495        6.18036739980391        3.25499892414221     
   3.67237893776880        6.33240282649812        7.07211486679315     
   5.44022069849802        5.97618455368533        1.49952768207558     
   1.46694553081034        5.79545157527728        5.13602521832098     
   1.48101505288911        5.87261884537923       0.841879690006173     
   5.52856652781674        6.21547761525916        5.05014185139634     
   7.75537155781938        1.97633032310661        3.26582191541426     
   3.74669251934252        1.59113052949681        7.02077829111419     
   3.36414089647974        2.36469250332026        3.14513294666547     
   7.40539428859611        2.34151991730683        7.17147691834140     
   1.57334292624275        2.08158474275066        1.09405411839745     
   5.48028747284486        1.93688385980798        4.93812599599551     
   5.54203886478829        1.97301226836980        1.35013116125306     
   1.56555798209656        2.30137649078366        5.35725020737136     
   7.52961669211849       8.975016099803987E-002   1.03388800845768     
   3.49551288666656       1.397428751403634E-002   4.66118091600833     
   7.34822082654991        3.98219254261242        1.54558151620150     
   3.65657007573030        4.01460055847578        5.29842134210820     
   3.50387243086912        3.96235406908765       0.903610943635630     
   7.12966739817160        4.04015200909764        5.04202300771874     
   7.82211316752952       0.158707764468636        5.68846633841558     
   3.36257074242700       7.639323083792336E-002   1.56629989775100     
==================================================
     Total energy (eV)
--------------------------------------------------
  -278.334956756134     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.780908028728753      -5.673074123731686E-002 -0.179809565979987     
  8.627270742194233E-002 -5.435409044858527E-002 -0.920453530092701     
  0.734880550699584      -0.520348319778528       0.479216555071764     
  0.255738775710677      -0.189601953501245      -0.145876729420846     
 -0.735125992360006      -0.836214461146050       0.454538215214812     
 -0.267249608144338       0.728739683617839      -2.819530943532449E-002
  0.314394060524144      -2.229880088445230E-003  0.322348313581741     
 -0.108923067445892      -0.374230640680986       7.950546636443359E-002
 -0.928466202897856      -0.359007277456880      -1.260284273402551E-002
  0.115446586446316       0.659787951823659       3.215491990457137E-002
  0.675455161217052       -1.03887378363232        1.11218453245129     
 -0.180932397928131       0.957923969113923      -0.357412772815782     
   1.09830522546333       0.772800749242758        1.05201583102302     
  0.410838479955024       -1.22152753575301       0.280697768155806     
  0.701045924261553        1.29095729841473       -1.19639080851508     
  0.232644267450083      -0.643073268909280      -0.618709288961354     
   1.02368659503914        1.65577646152944       0.254782527829913     
 -0.109018963096127       -1.02366483474687      -0.953409967149985     
  4.524950263748545E-002  0.233317651604579       4.508857940846804E-002
  6.487655051342547E-002 -0.330473400291864      -0.481065352409843     
  1.073306093074096E-002  0.305378144135371      -3.571994851078872E-002
  0.566170121820774      -0.322722943689298       0.338479238152315     
  6.935954132037282E-002  0.169999818739732       0.337417250023956     
 -0.385888611032270      -7.216081249095065E-002 -0.325513821561228     
 -0.238345292118558      -0.801891592254648       0.962714202782626     
 -0.509733155071628       0.814331014728144       0.509834330220999     
 -0.251714953316379      -0.203319379039106      -0.301814230654223     
 -0.313857058535966      -6.687718215080807E-002  0.873478649149228     
 -0.908768581058968       1.753991757111101E-002 -0.734168393297501     
  0.573725550854231      -8.450077047705298E-002  0.396085778430979     
  -1.01908956601327      -0.184248405266513       8.724898356566664E-002
 -0.335906393707203      -0.369206383189878      -0.667910460958238     
 -0.127839260109493       0.401885856988413       0.586220769271796     
 -0.593392192781064       0.793028775873864       0.384142871392447     
  9.589097421495163E-002  0.428505105816583      -0.277912574999338     
  0.370478612761733      -0.535536379414648       0.922764392553181     
  0.257733045904621      -0.123897241830001      -0.688264652146031     
  0.323850816096708       0.394935403393765      -0.225030247682045     
 -0.554631142732295      -4.192166207541827E-003  -1.21340209722550     
  0.320249977832734      -0.214345406959899      -0.135112926023410     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -22.3984925157436        10.7879492221706       -21.6369304232087     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.98329468343718        8.65413098893839       -23.6273648689552     
**************************************************
     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
--------------------------------------------------
  1.131894092650926E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.77416151155031      -0.155845473707676      -1.977568572456058E-002
 -2.267873355112749E-012   7.93062105097424      -0.184782803065065     
  5.418201736255724E-012  5.673829264235881E-012   7.84946184509991     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.86227685098459        7.65292352647857        2.61458443161091     
   1.84044193868365        7.74385067917799        6.72254788620832     
   5.99586194785182        3.51826422713884        3.17727898214276     
   2.03854007527294        3.76295366889088        6.86038508578702     
   2.10978252602482        3.97681291081795        3.00439430044986     
   5.86133895249624        3.59077186847344        7.01885797695695     
   2.11711993393369        7.69586200948337        2.89623026718168     
   5.80963675333746        7.55618288404536        6.70933519601858     
   3.93214292229270        5.75124610722190       0.921132894293587     
  7.325684442872356E-002   5.71329873960175        4.89624221262951     
  4.121908039360227E-002   5.75728347512359       0.971708006152047     
   4.08065135816666        5.64688157043691        4.83913614415194     
   3.87568453832315        1.75879599369545       0.965277179094590     
  5.863927296693407E-002   1.73496051021077        4.97086794106495     
  2.951801077657236E-002   1.73871917792324        1.10178686563367     
   3.95344541263198        1.73563381628068        4.95261851428830     
   4.19747717388516        5.57090529740571        2.89558118428718     
  0.282157219190179        5.72360539464447        6.86971337520448     
   7.53836764385533        5.59186038650617        2.95827087159313     
   3.70564157358794        5.96316116565889        6.82596210148031     
   5.87470051906355        5.87772016892419       0.687014684778190     
   2.06316906747369        5.90969370160679        4.66141030829832     
   1.97750504781224        5.52931740577994        1.18636303067036     
   5.91448545522526        5.28704401287214        5.18646941379959     
   7.34596088449906        1.53263162982664        3.11257544938674     
   3.60611278212154        1.52183658796237        6.83423440209562     
   4.18924458761951        1.88533251374549        2.90707073089995     
  0.415850034352571        1.76966919039586        7.03332355295101     
   1.92179240589816        1.87206334626480        1.40707125147444     
   5.96654382745410        1.80400785565683        5.19039583152894     
   5.90166390188173        1.39619416985753       0.543610113941955     
   1.99916938006499        1.68581418295299        4.71498715259085     
  0.351810072066091        7.70802518265744        1.03555614407235     
   4.20692579711244        7.61430942652596        4.39771986811455     
   7.60361782621362        3.57023362914146        1.02714616614601     
   3.73479314658425        3.78152307863987        5.23260719377592     
   3.90992473963833        3.69970859561870       0.833492730178357     
  0.323544797932566        3.75589630416018        5.06067307541770     
   7.62199468067961        7.48053024843741        5.07690324334260     
   3.60429904151671        7.69738447500502       0.920951488090973     
==================================================
     Total energy (eV)
--------------------------------------------------
  -278.364362066259     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.315398189157657      -0.523039338999422       0.171377456975921     
  0.540968336923681      -0.635908205992341       0.258474799059472     
 -0.233305678616955       0.866972122705596      -0.388861009477953     
 -0.567865186866825       0.105532267667020       0.769788609541386     
 -7.138372090062416E-002  -1.15238451074470       0.125513987045618     
  0.324938357958383       5.088442337342949E-002 -9.269772979471423E-002
 -0.227657715340415       0.135803723041545      -0.257245009543565     
 -0.329275427889554      -0.200467108626529      -0.682424415789019     
 -0.483203490259697      -0.658028053113556      -0.322133477225761     
  0.190637087672553      -0.111734433757183       0.685059195064699     
  0.181181691741296      -0.403803319107516       0.201905433530641     
  -1.99710399045763        1.39502303268153       0.760588091359845     
 -0.132678886744075       -1.12490552030996       0.215058119927214     
  0.901228624508011       0.194507733499203        1.91295160718263     
  0.540838346649483       0.480305426682369      -0.338064754454509     
  0.306408804130503      -0.487108348339899      -0.925009067311107     
  0.215515857884527      -0.730338076198264      -0.346442218336468     
  0.129365363455806      -0.172815023842921       0.322665752247271     
  8.077685407461942E-002  3.697902391778154E-002 -0.529307041482392     
  0.234916629792147      -0.190194669142953      -0.497246877501021     
  5.555395644210431E-002 -3.263340051147363E-002 -3.316810025718804E-002
 -0.278531448098035       0.144273035389125      -0.193503860373670     
  2.338440278208398E-002  7.472874278933873E-002  4.807046711204458E-002
  0.639979387300257       0.101395703499494      -0.170400268001783     
  0.987355126064183       0.144599478888821       -1.94981737554383     
  0.377852434980373       0.232575105950735       0.636252067021432     
  0.181205434122315       4.469670911364820E-002  0.740385188825217     
 -0.296655671729253       0.234710840350883      -0.645490991894407     
  0.528485062316211       0.458442536702048       0.262004425371274     
  -1.52727882213633       0.440249426884305       0.773430337600348     
 -0.803521373878107       0.696654191920846        1.30052363005306     
 -0.152472665750650      -0.475148071053783      -0.402569596009653     
 -0.519838585213050      -8.860052569281669E-002 -0.141642420572443     
 -4.806469944861148E-002  0.779526146554450        1.06163217650850     
 -0.302292161181648       0.313979116824590       0.324271278952620     
  0.631088316040510       -1.33160402525572      -0.910347423928365     
  0.682541482345466       0.569351955114805      -0.322726514752448     
 -0.327561742638130      -0.516939733687536      -0.920623678417062     
  0.210237649142718        1.08314661161293      -0.939347074556558     
  0.653883772428014       0.244175947062503       0.440296964074634     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   13.6711400192496       -15.5216791768821       -5.22394175386488     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   16.2327166618705        15.6250221645866        2.36590474429734     
**************************************************
     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
--------------------------------------------------
  1.131894092650926E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.77061421518743      -0.145883584965109      -1.065904580278157E-003
 -2.235732065114033E-012   7.93596986874233      -0.187635085388648     
  5.509530624901974E-012  5.723984616290717E-012   7.85415099274886     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.87070228216874        7.68433585084968        2.61972923405685     
   1.82824333546503        7.76957882009949        6.73769648309459     
   6.00010214382913        3.52686669552517        3.19196646588270     
   2.03922763836524        3.76908460520432        6.87072870494992     
   2.11464617710895        3.97935949638617        3.00587159021477     
   5.86073120855834        3.60082243554631        7.02862643177360     
   2.11875786896711        7.69557445095634        2.90077099146206     
   5.80984230171389        7.56727172104361        6.72807368408020     
   3.93360694793846        5.75639524564157       0.933391327251580     
  7.617708685066704E-002   5.71160878486562        4.89162006172308     
  4.014049491620166E-002   5.76699333392683       0.967143502897965     
   4.07618129026646        5.66507016436736        4.85496245822316     
   3.88702522991231        1.75595639975372       0.975980103152356     
  5.305360451456970E-002   1.73800360833083        4.98217565670519     
  3.013846920062056E-002   1.73811769414144        1.11084342095719     
   3.95487786082985        1.73991659759029        4.96711064756283     
   4.19072517078397        5.59316104367951        2.91621648481678     
  0.285828748543649        5.72200328851677        6.87675416246430     
   7.55534573493717        5.57837187500852        2.95399209806359     
   3.72277328947315        5.96208323532015        6.82692846823573     
   5.92371551870882        5.85610902634074       0.743135285964955     
   2.06407734565481        5.89931207513885        4.64868048101166     
   1.94353568689437        5.54175207788513        1.18269754007806     
   5.92635735170786        5.30570533821754        5.17937014179010     
   7.33357474940455        1.54699110476883        3.11633572980139     
   3.56693889976825        1.52228031295316        6.85577150701636     
   4.18617279468673        1.87438651978898        2.90443949460897     
  0.406396693643419        1.74968218412569        7.03641655322185     
   1.89424265595027        1.89476295316562        1.43892634257450     
   5.96067347093745        1.81359373895944        5.18136744532950     
   5.89921343712649        1.38223097087295       0.560895221156048     
   2.03566906078744        1.70788823402749        4.66766975233926     
  0.348972283223773        7.73065308275666        1.04195846582866     
   4.20563370876931        7.62118164158794        4.41673465639492     
   7.59651381620258        3.55544873846358        1.04325336266144     
   3.69719433894605        3.79324505568489        5.22887076430628     
   3.90896145268860        3.68997759131564       0.871164155467544     
  0.338684130561313        3.74306606339125        5.06776860654842     
   7.64376265155354        7.51420326145006        5.10918663464150     
   3.58583507903104        7.71126508497750       0.877428604931418     
==================================================
     Total energy (eV)
--------------------------------------------------
  -278.151396912675     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.482821185456117      -0.714850924333032       0.267711980165731     
  0.646553564164063      -0.912238800710855       0.219569213488256     
 -0.347983081932617       0.922179796574549      -0.438308948918515     
 -0.594457537836687       8.007591464515339E-002  0.843447928493856     
 -6.309834776130616E-002  -1.16470611642367       0.140596074647703     
  0.300285702070234       7.398678347370756E-002 -5.094310421799299E-002
 -0.169027807710827       0.165052467505726      -0.290764811074420     
 -0.331893177210967      -0.364574713401877      -0.702806225761129     
 -0.415598675579129      -0.633989296981471      -0.304000322039910     
  0.385836587552602       5.259751671634964E-002  0.676073831260443     
  0.574163284362786      -0.597531394127089       0.334471992501301     
  -1.91228516742811        1.12410776997611       0.670936401495149     
 -0.513637741326350       -1.12646233637544       0.180780592149812     
   1.47477612903700       0.174599086064352        1.38808257009669     
  0.413278347830092       0.553091801024349      -0.485197309441433     
  0.196208809443652      -0.472682392901200      -0.992066972872695     
  0.197040031191316      -0.717372609225781      -0.565710343275808     
  8.725665311123454E-002 -0.138878716299404       1.498266808601507E-002
  4.480455411774972E-002  0.124939428849979      -5.287894939669779E-002
  0.244527109279443      -0.221393944422934      -0.297375959222071     
  -1.10871359658396       0.216710950194911      -0.343551673971962     
 -0.262768019622362       0.259572386237513      -7.053969142431445E-002
  0.778066712781776       2.661289939317497E-002  3.042336157878716E-002
  0.300108454939760       9.427158849510436E-003 -4.645083544209279E-002
   1.12357858972154       0.182244195868737       -1.49197265347593     
  0.588182605097443       0.424512728969288       0.453637912762002     
  0.357688312558407       2.611798966270374E-002  0.876961131491969     
 -0.319724272999565       0.414677720932162      -0.625819262937076     
  0.995264844616639       0.357268438050029       0.124127290485677     
  -1.60226287307850       0.449772255325407       0.962366266428108     
 -0.891705448489756       0.805708234097496        1.25452649661315     
 -0.806835736593281      -0.524716694782177      -0.159157514042707     
 -0.509109429423395      -0.481548505154929      -0.138483408431930     
  1.358535091880793E-002  0.921543314062190        1.03401808404602     
 -0.366427781195988       0.689796134492357       0.235707156313309     
  0.958952637864923       -1.29431794499477      -0.921224303649537     
  0.689460734888630       0.822843383059790      -0.403196331102256     
 -0.465155606003678      -0.244517993127424      -0.914734783128652     
  0.113181473635708       0.637394641034990       -1.05920906986954     
  0.679981208918766       9.786570723797140E-002  0.639056682790113     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   17.4550659870772       -15.7747191833228       -7.51079494800939     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   14.6665099246482        17.8213829749463        1.72676764637199     
**************************************************
     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
--------------------------------------------------
  1.131894092650926E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.89067598545071       3.756513956687760E-002 -7.842093320672158E-002
 -1.661849520885978E-012   7.94940160342888       3.446189146588616E-002
  5.606133631699640E-012  5.924232549579817E-012   7.72171036497621     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.83339271037577        7.38184194111692        2.99573160543046     
   1.70355566057756        7.14855664607279        6.78945403047394     
   5.87323161495360        3.26253626802076        2.99013519080787     
   1.95318736621981        3.29675740062367        6.88883002026391     
   1.88357688548561        3.32810853629714        2.79678568968803     
   5.75326426405003        3.42893814011829        6.74154701979858     
   1.72871085125737        7.10346107965989        2.89483978902425     
   5.70637237390880        7.39832575547068        6.95455625004194     
   3.82869277994871        5.26698791244472        1.11434825179131     
   7.73083131117855        5.28128093788873        4.88564278887748     
   7.69368881393169        5.34837754597597       0.986458438669655     
   3.83568606705053        5.30278100988097        4.94174593118055     
   3.82462237782322        1.24113097546913        1.07278538309316     
   7.81634158889379        1.38533434686076        4.88162079750551     
   7.76637674026917        1.35912128914401        1.02042678529474     
   3.80379637086389        1.31053234502167        4.89698618342593     
   3.51663346169499        5.56193200593696        3.01036811189786     
   7.38155144143676        5.53066977052649        6.72970517439225     
  7.515329963517421E-002   5.01257773280902        2.99030670812950     
   3.98370705416822        5.04933792785628        6.90259275321299     
   5.73079877401972        5.37507798617897        1.24541578334744     
   1.78906359828151        5.16489745499537        5.07654084770746     
   1.80563784092832        5.24146764639503       0.822129911852888     
   5.79484993471381        5.39266143296343        4.47751698516456     
   7.89007408800601        1.54907290294987        2.97147820927346     
   4.17152320743053        1.39595714271485        6.81123929520365     
   3.79594361899156       0.929713417379154        2.94340858035850     
   7.55441005505048        1.07656347517694        6.89242478712543     
   2.02250330307864        1.08237620077064       0.892221679530855     
   5.86699193581814        1.36060103459695        4.92225351228590     
   5.83073010620643        1.44658228896426        1.26863092285914     
   1.87173384369782        1.56275891689268        5.06618190114540     
   7.61337991972857        7.34045664421190        1.16451698112202     
   3.72216362333550        7.19789266481446        5.31123668453752     
   7.80197963483318        3.30350778551330       0.772432737783922     
   3.98579514125511        3.30999494458553        4.64697170438035     
   3.90299577697688        3.18722250847859        1.26053370784769     
   7.76553930928135        3.39096110174705        5.20205489723475     
   7.83253879799191        7.30911627645421        4.59587241347084     
   3.84291122189392        7.13546928354203       0.857772370807677     
==================================================
     Total energy (eV)
--------------------------------------------------
  -278.315517802850     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.144390823512878      -0.162629337969494       6.985514308033647E-002
  0.118256885853075       0.298998424731201       0.237035682783197     
  5.232521037854533E-002  0.267906671306508      -0.140152222803223     
 -9.347793410102606E-002 -1.135217153010796E-002 -0.235598308963823     
  4.477460912821717E-002 -9.308204084801089E-002  0.887332923598561     
  0.472553023647345      -0.970561076116226       0.407893464803402     
 -4.393791010247183E-002  0.686593218198200       0.167259960770969     
  7.217143219922241E-002 -0.207351786900237      -0.421624781523228     
 -0.362994326079091      -0.543148539415831      -0.528725799048653     
  3.104806881158518E-002  0.910184082600399       -1.32729134191873     
 -3.021887930634174E-002 -0.955924664997106      -0.240010261651182     
 -0.431876578637531      -0.268825175793486      -0.697050521500042     
   2.57090538889142      -0.242583713047922       -1.11469922805419     
 -0.524724499943093      -0.381563046705787        1.01045579208637     
  0.206032619587597      -0.256866797213472       0.201125174417487     
  0.869275582781969      -0.313619088383090       0.121735967940619     
  0.247839365037695      -0.590571816811310       0.236458492049468     
  0.158802964983343       0.311450751528312        1.03962879554780     
  0.132384135763637       5.032593694661480E-003  0.188103168424558     
 -3.485924508977786E-002 -0.380327490404421      -0.535401427867157     
  0.759160538995152      -0.442236819101281       0.401529962591527     
  0.887033693547773       0.101172573051230       0.523015995558290     
 -2.933745644721507E-002  0.154421042993716       8.272671140651310E-002
 -0.435185174522462      -0.244008519142642       0.709152172243313     
  0.545612592337971       0.389031449752165      -0.495697573708694     
 -0.865552778789278       0.818113758169394       0.634709645727569     
 -0.558644732376114       5.370425394867438E-002   1.43579638599387     
  0.732145115046581       0.121644572291353       -1.50585845904810     
  -3.51079348246854       0.424079600585821      -0.235885737320596     
 -0.655720757668007      -0.298903629888939      -0.898109672368302     
  6.928467475530220E-002 -0.426497371901780      -0.106883013343240     
  0.286312743651247      -0.504075059932313       2.632803598158882E-002
  0.395416873682221      -0.726067225347108       0.484963460497537     
 -1.541827639631429E-002   1.01582280045830      -0.515107948074387     
  0.250942195330094       0.806437999260856      -8.744062249980096E-002
 -0.297016223151482      -0.105129183912394       7.720315723590630E-002
 -0.654859528598565       0.975562935236793       0.156713800220619     
 -0.383623631058473       -1.06031636721594      -0.161863178628211     
  0.326965337897648       0.179543738493760       0.292024538932327     
 -0.169062933969988        1.65520224822253      -0.145084157071794     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.26430969199806       -26.1121850361366        29.1887319950278     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -9.77172671039544      -0.796897829778679        1.56848191068113     
**************************************************
     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
--------------------------------------------------
  1.144241191075438E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.88603187722314       8.155745494095509E-002 -7.030332875462178E-002
 -1.700997772493016E-012   7.94375724720364      -3.081895072164802E-002
  5.605231815756838E-012  5.919936402793740E-012   7.72396268190875     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.89918576721245        7.38764472273833        2.93235863956485     
   1.66916944899417        7.15794260873697        6.68952726898755     
   5.89624784554534        3.30746981087856        2.91653482846783     
   1.96787114101700        3.30415465433394        6.78597192985146     
   1.95566414257209        3.34341026466579        2.77015623444489     
   5.70504528593775        3.44496200439605        6.76566476090927     
   1.80009272167528        7.07881873316732        2.80437153429991     
   5.66953510200944        7.40155402562847        6.86522584913502     
   3.79939925140614        5.25328839111044        1.05848006604045     
   7.75341024664519        5.31335266892359        4.80269933420127     
   7.66638497276276        5.33518990726184       0.920207618024671     
   3.83166420785188        5.28685595039453        4.86831932807183     
   3.83189668037046        1.27915376578687        1.07357915330376     
   7.77519687417565        1.34128913120386        4.90208363485731     
   7.72597479386827        1.33249088497415        1.01299478171756     
   3.79117426014938        1.36950354670122        4.94541960850243     
   3.51910977213903        5.49679515258533        2.96276403113797     
   7.35687114436022        5.70050716956369        6.73095645869087     
  8.166341657032625E-002   4.90519453627042        2.95129846798028     
   3.98380830344794        5.00731515401911        6.78407006607012     
   5.75467136039590        5.34079985489274        1.21965777520227     
   1.89500302763960        5.28227735670576        5.09343241477437     
   1.75520454134583        5.17685240521086       0.777807562639584     
   5.78071264893669        5.53281925565212        4.52720495509505     
  0.107394432243271        1.60142111350607        3.01297579977666     
   3.95142935925536        1.55234609254592        6.91594818220857     
   3.65996990120510       0.830719908679977        3.06668575317136     
   7.56302669646769        1.08044969621233        6.73390705898617     
   1.71252035472188        1.15436264159938       0.794214423894579     
   5.72061756911488        1.34972403791614        4.81218270196931     
   5.79514801115849        1.41822454148243        1.30066743303813     
   1.86318042330630        1.49411423204065        5.12413433392326     
   7.61191921908192        7.27117840717489        1.09668890528232     
   3.65153959428053        7.38229322977142        5.04346709535634     
   7.71507448853058        3.34026803685883       0.798231137706258     
   4.03609388037433        3.36262459807308        4.54813125062496     
   3.84122512092625        3.30428208789669        1.21433878042681     
   7.81035393982853        3.33676628523404        5.22398560618318     
  2.232068843860379E-002   7.22797333116094        4.70643749486174     
   3.84024726023465        7.31361543236593       0.960305754561545     
==================================================
     Total energy (eV)
--------------------------------------------------
  -278.300670592864     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.883050723978345      -4.454923591131148E-002  0.158281108101493     
  0.326536404275640       0.505721159856327       0.480586617081595     
  0.255278256546945       0.263533694416421       4.149119937447718E-002
 -0.434532728146288      -0.108951124081715       0.400539229317574     
 -0.389515646233962      -0.581793312939119       0.739998371123272     
   1.14432133559294      -0.891405544905677       0.150856956705655     
 -0.163570780030616        1.01920018799830       0.307482192762437     
 -0.388631610382028      -3.675456938713799E-002 -0.352029644516166     
  4.746485336662406E-002   1.17391058088535      -0.814386051217620     
 -0.173179037981315      -0.101598598583404       0.585770224745613     
  0.484311823900225       -1.04060173764618       0.318721784546637     
  0.226259111704692        1.29870908886242      -0.759557213167338     
  -1.10999914353672       0.346565315006755        1.25288180276984     
  0.144193093401541        1.24695679353442       -1.16263704994658     
  0.109056104529355       0.735057980467869      -0.821335932078033     
 -0.182878156131665      -0.924645291330597      -0.837851015785054     
  0.240997737914675      -0.497940290015173      -0.199788006650434     
  0.613103770650696      -0.815015731782875      -0.261784498881468     
 -3.284672018994683E-002  0.541319921250052       5.779554345786723E-002
 -0.162254069256301       0.599615893508284       0.566401105599730     
 -0.351613393129659      -0.190468733662263       0.251940655978633     
 -0.843195356270255      -0.608348678936115       6.803334999437621E-002
  0.489083093046817       0.459464178335840      -3.323235444429005E-002
  0.109697147050206      -0.595189857030725       0.373553011625794     
 -0.282963442473080      -0.467770202024915       0.254499894067771     
  0.360153398162025       0.395414766923015       -1.04611640088478     
 -9.051815558878773E-002   1.37933792138264      -0.905109273381291     
 -0.346747947828713      -0.248871023498868        1.62910214007217     
   1.89898170363405       0.209471145732855       0.199159947585855     
   1.35506914816256      -0.239800668735523      -0.382283539318372     
 -0.618665064515353      -0.299295685335294      -0.181543574712814     
 -0.377266773955745      -0.144860966850202       5.158456171904042E-003
  0.288942581778379       0.760162245519776       0.620948140636094     
  0.181021639646232       -1.33746830996272        1.11152738264423     
 -3.194909998614533E-002 -0.196836630142334      -0.565371945289104     
 -0.602103648054539      -0.331797068600050       0.466987013355845     
 -2.835969871776062E-002 -0.447327053168015       0.204410150884628     
 -0.769024240469493       0.506449624678477      -0.328085796700950     
  2.811027842713815E-002  5.020002248398221E-003 -0.745738327778255     
 -4.160297743819857E-002  -1.29363346997530      -0.854590626087294     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -5.30896075059327       -20.9585448743883        23.2537849424785     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -16.5066181373418        4.59457141490339       -3.34784332916441     
**************************************************
     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
--------------------------------------------------
  1.144241191075438E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.89203108350286       1.727816639529446E-002  9.642769474975622E-002
 -1.141455535804284E-012   7.76410155008736       4.610367178812459E-002
  5.795345190931898E-012  6.108281604025759E-012   7.94656719042118     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.70404515366313        7.01135554126364        3.15052107431302     
   1.82900653947982        6.81050252857715        6.96599478758249     
   5.97640974117216        2.93927835629294        3.07947311615877     
   1.75969274202405        3.08272363323788        6.90032507425410     
   1.97651747652262        2.99869214914689        2.81130935131808     
   5.74467498841002        3.14765573514333        7.08334859376975     
   1.83975012468119        6.88579989652044        2.97235353727545     
   5.83974078115254        7.05396817058677        7.03307586263514     
   3.86825962814074        5.04233784704580        1.03848980556038     
   7.78574432892381        5.02337450997091        5.05209771170107     
   7.71124803698376        4.99520228260097        1.05817429865774     
   3.82679307370997        5.02624412328766        5.06470515940149     
   3.79925172509028        1.16758311590202        1.04715855962153     
   7.80447280538909        1.07746936076534        5.06933034370455     
   7.72708048744509        1.02039904861424        1.09239069123953     
   3.83222350097030        1.21250549531832        5.00482077450224     
   3.84373060325657        5.15934364128865        3.06027412302902     
   7.75943851221785        4.86031240647007        6.96025500352818     
   7.81049626993078        4.89152728667282        3.05152659547892     
   3.75754484814307        4.90594699594790        7.01829237843502     
   5.80235558981323        5.23137375548003        1.18941053642150     
   1.86408389851956        4.81596760261211        5.02530452120350     
   1.80549414771299        4.74086166381336       0.822424170552413     
   5.82936730419681        5.35983176485251        5.08409734043715     
   7.77350405762015        1.09939126847830        3.02281294114593     
   3.65678785203628        1.45053431096323        6.94423641114618     
   3.65326800321029       0.910598612806858        3.01680373784131     
   7.73389072752207       0.895208199163631        6.99368202340922     
   1.87135270962196        1.48069715843271       0.934106209730791     
   5.79422576756985       0.820563457245987        5.12642451468152     
   5.89595272694817       0.578437966962294        1.16255607354011     
   1.90325964778407        1.35832015038889        5.07394616018185     
  0.214576064083421        6.86960439523250       0.944351225635391     
   3.58809397335925        6.97002236615022        5.21805803559300     
   7.46901163653519        2.98412612543157        1.03147507697129     
   4.29661738709236        3.14838339871732        4.90248815366590     
   4.14780470791264        3.05362430044676        1.21094052410834     
   7.49402871697109        3.02346692624077        5.14849120902431     
  0.304985577095926        6.96274278927238        5.01576666799034     
   3.48852576232405        6.96377207108494        1.09935745976488     
==================================================
     Total energy (eV)
--------------------------------------------------
  -278.333479464927     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.178997696538116      -0.887255480587433       0.345723428900579     
  0.257263698022395       0.305257832044635       0.293029696246615     
 -0.196978237746704       0.671098766712136      -3.170027598694845E-002
 -0.216273110721450      -0.182033763397721       0.225398423779614     
 -0.328097137050716       0.605899037118545       0.625265970819207     
  0.105300584581148      -0.120378052225737      -0.423518950498500     
  0.117299838944177      -0.173300759888848       0.258348828924630     
 -0.420034165686068      -0.820919800933861       5.759566375933439E-002
  -1.05787334828673      -0.447390730527783       0.681003150536735     
 -0.296048516560757      -0.421710908825562      -0.580750564830995     
   1.15303980429941      -0.824266597938812       0.133606849757056     
  0.713455023702040       0.533302576448339       -1.07474375181568     
  0.128586750391121       -1.28108483017046      -0.907995597877802     
  1.145090023160506E-002   1.07753545298388      -0.313222034747042     
   1.94193025619711       0.977814398610850       -1.28965801524491     
 -0.164761543235269       -1.01326546936943       0.346049567897511     
 -0.366147230892573      -4.354421443983447E-002  1.162773538113241E-002
 -0.410008020749065       0.633890113835139        1.46156100640572     
  0.116407288359857       0.144309207039745       3.572721893207093E-003
  0.489384789359235      -0.173966538029082       0.184342006845213     
 -0.246423781395954       0.368718033252475      -0.456449101403507     
  0.312583627638290      -0.558964191839300      -0.303796043041158     
  0.480506688223663      -0.104978966328540       0.722404728425285     
 -0.181809861090767       2.693990263579807E-002  9.638103587805828E-002
  0.179787698422689      -3.170372323953692E-002  0.940295251961965     
   1.19403445096019      -0.459522092178593       0.919568131543769     
  0.571546417135419       0.583012413544734       0.260136693498182     
  3.996583950716994E-004  0.447739926832573        1.07211989164077     
 -0.574208286582779      -0.444053914380772       0.144933473001357     
  0.251434610297461       0.345105710899324      -0.692136413579300     
  -1.95805707536900        1.12613694769108      -0.542062728834009     
 -0.789160558918160       0.574957092549756      -0.723760039820960     
  7.636207148353293E-002  0.119213445413022       0.377861142516894     
  0.108116567143921       0.448365481260221      -2.439199752096272E-002
 -0.271711210478002       9.533130443198559E-002 -0.137260033738964     
 -0.595905858438460      -0.759883633796773      -0.124595509066138     
  0.335439428610788       0.415377824515080       0.255201303297099     
  8.888034341745175E-003  0.254890177197360      -0.263028273531220     
 -0.484663112884667       -1.28893482847926      -0.567533729066755     
  0.185634227573450       0.279378490534551      -0.964693306602582     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -28.7239116897823        5.52231469374936       -8.93563296427639     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.77478645402729      -0.554011968693582       -12.1487475989760     
**************************************************
     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
--------------------------------------------------
  1.144241191075438E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.86354828032132      -0.135782267687839       3.827021567576436E-002
 -7.508154443075430E-013   7.91499567567027       9.896675694902531E-002
  4.671700083175129E-012  5.542897183952083E-012   7.81864924794083     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.55769207604356        7.69050362547653        2.47578020633487     
   1.50456655161163        7.85122862000370        6.40371298283148     
   5.73117298534357        3.79489524692677        2.58453074261147     
   1.65844534690766        3.93766854963347        6.35633993442609     
   1.43652179884428        3.77918116422154        2.70583706858733     
   5.71812096352491        3.71670385080204        6.53828736795996     
   1.58895388363998        7.54103884190889        2.60055798180540     
   5.36610701167241        7.61023864473094        6.39282929969078     
   3.54850105443557        5.73904103034246       0.672588665122223     
   7.45383344233545        5.66705150766886        4.62213768045055     
   7.51774448564382        5.63501238875663       0.725010090510570     
   3.59180312542972        5.71706337278751        4.53876621313984     
   3.49784013938051        1.78514885163189       0.594168484579475     
   7.45920792595646        1.72046639588825        4.58751459475487     
   7.52611705407255        1.69825953732689       0.695304554529326     
   3.55289242285283        1.78232002374984        4.37929467943362     
   3.54674869839868        5.56744309596669        2.67438892985532     
   7.70928216309948        5.63837571899557        6.66649541431838     
   7.40424579937370        5.92871951330845        2.71855393414800     
   3.31027334020283        6.27104511029877        6.51535754199751     
   5.62187236702364        5.95239535755836       0.725202866204224     
   1.57927944236051        5.85426116734356        4.61249942514409     
   1.58841237468211        5.60022597976722       0.804745657867552     
   5.50459497873243        5.54757483190844        4.76948684810149     
   7.18508479074737        1.80829558488473        2.62208075482725     
   3.16969466621321        1.54002688966976        6.56758840355222     
   3.67353898775884        2.25963204254937        2.53147577314815     
   7.82784877310330        1.95436487635892        6.50810797102157     
   1.56862458722268        1.79989839466005        1.09786376236940     
   5.41997910422062        1.88665717917970        4.83348330906321     
   5.51011936202106        1.58304884922307       0.329080679648228     
   1.47271004055318        1.60478288850730        4.21972222062971     
   7.64960973650358        7.58664825393863       0.526219256500848     
   3.75792674470491        7.81382844213095        4.17757669492885     
   7.35496083602293        3.62369637128290       0.810835684605065     
   3.44755235069166        3.70323287951533        4.68923962120253     
   3.71013171161808        3.84386157200457       0.372213644700588     
   7.54585301579112        3.75526308414231        4.41087480270448     
   7.26214246048249        7.69060901967745        4.95074269800312     
   3.39774432827746        7.76156504628985       0.949173894409780     
==================================================
     Total energy (eV)
--------------------------------------------------
  -277.915045211899     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -8.535247364784668E-002  0.312871954906328      -3.411663130066291E-003
 -0.806342407221104      -0.595051099806163       0.317526974550091     
  -1.46829392108632       6.688699738598020E-002  0.366718111955312     
  9.929357328714658E-002 -2.932110517670433E-002  0.825030787514553     
   1.10465266243135      -0.155738856437640      -0.660749820732250     
 -0.356027949190262      -0.378717064915663       0.231056536699540     
  0.127155423308533       0.568840264878107       2.729189572414863E-002
  7.946029999864740E-003  0.637762469740764       0.994293972912661     
  3.905020981624958E-002   1.07736387550944      -0.199445020113840     
  0.521063963402751        1.58113155231199        1.59234720937343     
  0.476684768173856       0.883044257022547      -6.888639070723108E-002
 -0.971838502972680       0.767793837983950        1.19964500130434     
  0.524155568816145       0.515956734962167       0.856957713566993     
 -0.955707179770093      -0.139642153302175      -0.156712984925964     
 -0.221338907431925      -0.995166312718025       -1.23442294627263     
 -0.927618869534623       0.669661244978488        1.42825526465368     
  0.327600160880861      -0.463112963052206       -1.69833471832289     
 -0.518765235506520       -1.01500813515546       -1.60620715483158     
 -0.170868241450560      -0.285402514544880      -0.575222299203862     
  0.984911161386719       -1.60723572933714       0.312390425511268     
  -1.77203226632667      -0.577204409547892      -0.530638933132305     
  2.186779559491455E-002  0.151318323315228      -0.670508767708171     
  0.440384807864042      -0.450756174575533       0.357551761442806     
  9.511174309578829E-002 -7.391301822133185E-002  7.555035487980891E-002
 -0.408091414303509      -0.966002930470335       0.263988132821701     
  0.561529385005533       0.670964096710012       -1.42141571341115     
  0.669409282365324      -0.472607181220416      -0.478950986620865     
 -0.250113930871726       2.821361042078468E-002  0.572389451987178     
 -0.120411406020833       0.484634026212515      -0.526313128126473     
   1.20573642834116       7.402769153839601E-002  7.950096570195177E-002
  9.654128523061346E-003  4.160723029916510E-002  0.102497152638366     
   1.34450128850206       1.791990092820699E-002 -0.121030548020022     
  0.150648371124063        1.11319820462467       0.578467066369673     
 -0.248448539766914       -1.15957173762247       0.303214028065623     
  0.110197160404046        1.04893030962376      -0.167671398404843     
 -0.339916802028906       0.854564836931447       0.606824758906101     
  9.206566807635115E-002 -0.792448528099902      -0.636422329857788     
  1.407246137303685E-002 -0.905169818390744       0.305431689654808     
  0.353605714622759      -0.193313374234122      -0.965671270338426     
  0.340974597885733      -0.303313797031695       0.326633493957298     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   6.21037319958582       -23.2746893840553        8.00486854443339     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   12.9795212762556       6.418960578769500E-003  -9.68327761590699     
**************************************************
     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
--------------------------------------------------
  1.144241191075438E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.85990541305640      -0.146264813831556       3.443500231048963E-002
 -7.542732542333214E-013   7.91258794220905       9.625575893480526E-002
  4.680781608135665E-012  5.545187946503316E-012   7.82384685273944     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.54543095390401        7.68640275058464        2.47344101341284     
   1.50403066687837        7.84220232330504        6.40108665373470     
   5.72575727957508        3.79153716772523        2.58032573289253     
   1.67074357093171        3.94904478148451        6.36605148128980     
   1.44007014481414        3.77527043298732        2.69516206324169     
   5.72543757939725        3.71015736209120        6.52884720012235     
   1.58377336539628        7.53418564495160        2.60159825880905     
   5.34894818548113        7.62068711841761        6.41490936292741     
   3.56768695323747        5.73355797178376       0.676993622811148     
   7.46153995239872        5.66488672414635        4.62036724384426     
   7.51147555606419        5.62785246607994       0.712266585590234     
   3.58886326191426        5.71614133109444        4.53132463109180     
   3.51072843978594        1.78444610168353       0.594016101205449     
   7.45697541148181        1.71262722251923        4.59721884848275     
   7.52131227973127        1.68847511540818       0.692517725742734     
   3.55733343217294        1.78545434652949        4.37526356562632     
   3.53639173286194        5.56144974736584        2.71175978660581     
   7.74321429341576        5.62181055088450        6.62561464985579     
   7.39956120782211        5.94579901912295        2.68832991470000     
   3.31759622182340        6.27072670687557        6.51199409366799     
   5.59181399595525        5.95566003540176       0.727927484918430     
   1.57436927436143        5.88889434482461        4.59724221031501     
   1.58490273410065        5.58279413603100       0.813662041741725     
   5.51761973490881        5.49917225284839        4.75553705374619     
   7.19849435302546        1.77691208586020        2.64946067316321     
   3.19534136761326        1.50559537220925        6.58673193108471     
   3.66680257049384        2.24571469564441        2.51110596494131     
   7.82924683184363        1.92484771960831        6.53229983738865     
   1.55821203024898        1.81677075816265        1.12575691925429     
   5.41327191727944        1.87241736266521        4.82322102742143     
   5.48349519969460        1.59086021053244       0.298655590958254     
   1.47510420772359        1.61631010095652        4.19264388077034     
   7.62647908998544        7.55858909048878       0.585919706408460     
   3.77664073332837        7.78563540111568        4.16892169176721     
   7.33508290515998        3.62038670992328       0.797815745874539     
   3.46306716921509        3.67951796026497        4.70444025590058     
   3.76803962993607        3.80644400156635       0.350724023322078     
   7.54021294144547        3.73260861334130        4.40709154695191     
   7.25740336316213        7.66897034255211        4.97618467950307     
   3.38443125143211        7.72250939551979       0.969622373402312     
==================================================
     Total energy (eV)
--------------------------------------------------
  -277.924012983738     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  4.510668134569416E-002  0.348562070460843       1.125048563360675E-002
 -0.782140852133822      -0.521864507433954       0.399438529377499     
  -1.35371070128573      -8.451350529365758E-003  0.386336593673708     
  6.933878501426120E-002 -9.073834480031909E-002  0.817472419941456     
  0.976263858177111      -0.157778600611270      -0.573202590784458     
 -0.345718699945489      -0.396214617403163       0.220652603984285     
  0.106435363006942       0.685411707391114      -1.935636207510876E-002
  4.350813640823963E-002  0.564938726067731       0.807381758328680     
 -0.409884680154012       0.728501645550215      -0.201095026750515     
  0.302335783320013        1.33169457609950        1.04958606592843     
  0.359559761138874       0.719694204912002      -0.309880280568136     
 -0.608292637342870       0.715321679044693        2.06055136006427     
  0.164806964417204       0.209979826593614       0.842538881652654     
 -0.847633531747855      -0.361579531072653      -0.136704173670386     
 -0.252858529389011      -0.924239315748022      -0.798043362962383     
  -1.08978727110566       3.321043609692869E-002   1.19191058339214     
  0.325427875354677      -0.682758089944487       -2.79424175215818     
 -0.663944581476558      -0.960798975386399      -0.722388142524669     
 -0.231297688671146      -0.541331569351868      -1.843292651857166E-002
  0.925022191752615       -1.68324252648711       0.411405150807906     
  -1.23228923870992      -0.636486282419543      -0.618670194273662     
  0.206885972137578       2.028088610271784E-002 -0.605412593715519     
  0.540907982988621      -0.490950857176847       0.241955890475176     
 -0.148837823832920       8.768376471652692E-002  6.428361175513336E-002
 -0.634172725177988      -0.767734660348117      -0.252371650577978     
  0.396843462156875       0.634880888534042       -1.69450650739314     
  0.773775018325399      -0.368349942272744       1.075389040120478E-003
 -0.177329414552978       0.104227295712342       0.332269557381331     
  4.650105098114553E-002  0.388066625642735      -0.792374269876610     
   1.46479670443211       8.397462685838777E-002  0.180960042122791     
  0.405889765605492      -0.107886073978379       0.247227489949252     
   1.29198964259720      -3.266502494243511E-002  0.154799391001610     
  0.305116519711400        1.46489605091818       0.161715889432847     
 -0.371292144189544      -0.738534005883623       0.457203642165177     
  0.133009713070222       0.829075451946079      -0.107137611443349     
 -0.443667190588382        1.20540338385414       0.570097718911758     
 -0.155850287363362      -0.269212304943641      -0.459819295573906     
  0.140059068742305      -0.576225901270527       0.304082506370941     
  0.341149042820341       1.958433864019513E-003  -1.01766141628818     
  0.387157043612675       0.156965906232126       0.205091111511192     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   5.70615818219265       -26.9141414511500        7.28168976716491     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   14.9232792832331       0.940107925409545       -8.09518463740426     
**************************************************
     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
--------------------------------------------------
  1.144241191075438E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.85718166383216      -0.158006143740542       2.972233719298331E-002
 -7.507952772988208E-013   7.90872357734758       9.430087057754155E-002
  4.678447204324023E-012  5.548160838674625E-012   7.82850672116569     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.53358374399279        7.68083761912810        2.47158357184392     
   1.50304498420931        7.83041891203518        6.40041383865880     
   5.71695109178946        3.78507447120509        2.57541033868146     
   1.68252639440280        3.95872861583964        6.37789030364195     
   1.44742532684591        3.76979206284844        2.68269391309377     
   5.73336866334147        3.69920258852377        6.51943606256939     
   1.57922052030965        7.52763096946974        2.60383095809119     
   5.33127830248846        7.63050960946995        6.43803200233630     
   3.58699245509942        5.72857210254213       0.680111989144699     
   7.47079642691656        5.66498003080648        4.62030413197231     
   7.50752051227437        5.61969797845967       0.698633532133496     
   3.58434351313113        5.71457499603714        4.52777887605399     
   3.52492822076762        1.78446145728454       0.596630231091726     
   7.45391749324597        1.70254227076885        4.60534972013909     
   7.51843743850293        1.67483969342874       0.687330920416056     
   3.55746223846310        1.78712084962061        4.37375540575347     
   3.53557652768443        5.54645188682925        2.70983580528886     
   7.76987618244694        5.58713264579175        6.57698827453429     
   7.38907570740393        5.95213389532214        2.65831994133867     
   3.33426644207106        6.24195774833174        6.51061915700989     
   5.54196314456857        5.94475748308317       0.718948188651444     
   1.57689927543997        5.92275602709732        4.57658913599926     
   1.59356808827582        5.55888142211170       0.827552283816104     
   5.52978153467473        5.45107666590576        4.74194355571853     
   7.20521630130377        1.73135020146681        2.67242777104267     
   3.22934188311928        1.47966146907025        6.58201413971758     
   3.67196706180853        2.22712485501672        2.49142932945053     
   7.83138999033724        1.89690698251585        6.56210747696273     
   1.54860851044640        1.83596539836746        1.14148966791207     
   5.42346175954701        1.86013717688441        4.81608879840098     
   5.46318237438154        1.59732496945042       0.273413037343490     
   1.49757961442046        1.62682533806807        4.16532811545600     
   7.61146834562511        7.55304279772680       0.645510189787386     
   3.79075282528059        7.73949893379185        4.16544904711774     
   7.31626747805516        3.62596684906799       0.783765787549545     
   3.47208113039536        3.67076552371182        4.72705587907142     
   3.82394628309135        3.76384062596774       0.324828892683841     
   7.53678111048257        3.69660208795664        4.40567699633454     
   7.25757871673131        7.64735704885956        4.98738905837995     
   3.37526466361575        7.68346423516331       0.993004653148749     
==================================================
     Total energy (eV)
--------------------------------------------------
  -278.108678799359     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.132247826240230       0.328895671313103       4.427630211288925E-002
 -0.606354853265572      -0.425184189336666       0.455517897035654     
  -1.20428843021548      -5.737066716137502E-002  0.418024690373917     
  7.424464371497690E-002 -0.200329558621180       0.806068032833648     
  0.838216633532907      -0.129015326557312      -0.430034337138447     
 -0.340648225877134      -0.391299121267288       0.187504247748298     
  8.235876199113848E-002  0.786059236561593      -6.254643512675644E-002
  8.919758771709636E-002  0.505061889886157       0.561938526650467     
 -0.974319732629147       0.209699973641657      -0.300714720031425     
  7.865218081339744E-003  0.840643442279251       0.362958604936231     
  0.201466298907648       0.659939475850483      -0.474295078939171     
 -0.224761859463414       0.580436987410445        2.04077562453961     
 -0.217751806017184      -5.256788658037446E-002  0.473059438760497     
 -0.500615129453794      -0.521120362741037      -0.120962631110968     
 -0.300697796753638      -0.631004763172424      -0.365904727074865     
 -0.943983424697693      -0.452310658816647        1.14397278090972     
  0.355694309908080      -0.836596078468694       -2.70547946682932     
 -0.733275481029598      -0.776528139834256       0.238163456921960     
 -0.263223265554926      -0.752105669697498       0.462831134807854     
  0.737577358650359       -1.53356138790382       0.445978371321964     
 -0.164687009109959      -0.535066073516638      -0.651321312645372     
  0.302626640704956      -0.101751339303274      -0.535204349978314     
  0.325441094986745      -0.431860859761727       4.808876581979578E-002
 -0.312519725577778       0.267702086751676       8.584880645348007E-003
 -0.767825249120965      -0.559240489960637      -0.666949601019503     
  0.213759348767823       0.526575280911544       -1.61347081975767     
  0.810557776725077      -0.279449620569382       0.448212337570732     
 -0.107743831289064       0.122446191846235      -4.669339339149969E-002
  0.264956214511282       0.280852383771582      -0.993710435190000     
   1.33256167177664       4.896189810237656E-002  0.179109059830808     
  0.772007948038179      -0.284407477221202       0.371274696512267     
  0.953824821334548      -6.751067204603972E-002  0.435227142500396     
  0.344867222835845        1.37800541894700      -0.245365623075387     
 -0.425482966799412      -0.156051177854312       0.585924561037903     
  0.167230315359918       0.480682752462393      -2.641861626318428E-002
 -0.474541752216399        1.22491751461169       0.423897267919622     
 -0.432648323076368       0.263622455835894      -0.254670114172788     
  0.285017918192914      -4.210830264947944E-002  0.290183721627322     
  0.286882813934355       0.115351086940083      -0.940631817666847     
  0.413661032351477       0.588248261276316       3.768256647346117E-003
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   2.08679727159743       -28.7835701104575        3.24061226115721     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   17.3751744249583      -0.100288944364588       -7.93322076654310     
**************************************************
     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
--------------------------------------------------
  1.162086940119300E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94444668215187      -9.648089143148952E-002 -0.147732544542511     
 -8.086524891182131E-013   7.86865291515866      -3.177768613776795E-002
  3.948359572549802E-012  4.960576718172269E-012   7.86250521285248     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.93390148648291        7.78849195970906        2.47048205808867     
   1.68879065007374       8.323262902855137E-002   6.68281936850065     
   5.97852019340821        3.90480881868646        2.67260938443012     
   2.05961529676615        3.92179641667779        6.80334971260804     
   2.16463883582041        4.02786084974276        2.62804361084233     
   6.08361495552060        3.96986877283950        6.73554377986901     
   1.99625178922717       9.969028507610792E-002   2.49059636702045     
   5.62640746032747      -2.589941097869611E-002   6.20672899239482     
   3.92442826106802        5.96128535987558       0.578267848686789     
   7.93642501885579        5.90123431615668        4.53528209930140     
   7.84244765972276        5.91740747513737       0.588699604027115     
   3.82673274277147        5.91321754432124        4.54462000929687     
   3.93397909045076        1.99384465280072       0.581764398315927     
   7.89028449447778        1.93100095966935        4.47581089178014     
   7.79255612674386        1.88738124743907       0.558390594238331     
   3.74574966100115        2.00263120805569        4.50258527004207     
   4.21848958684220        5.72488272801927        2.41984475636635     
  0.267621246595236        5.70688290379182        6.62051037632439     
   7.67121199268051        6.12742284707579        2.57669329393566     
   3.53893056749402        5.89743334971290        6.54003029132481     
   5.93015184507397        6.01898377347514       0.326274785701925     
   1.93164334095278        6.26639846819065        4.19040449912590     
   1.95044520096422        5.68343392752442        1.03494372041633     
   5.99701703240987        5.78144926936191        4.74022884012735     
   7.66318046247373        1.70842666166834        2.54792579896913     
   3.56338256361258        1.74394621819474        6.41183737699559     
   4.10737934189525        2.09352732104299        2.57263453608519     
  0.153984354920295        2.22143061023904        6.50102095152008     
   1.91989838654414        2.06537178645276       0.873036966677542     
   6.01304950670473        2.21337190568776        4.74271566551509     
   5.94070509297853        1.78450112406659       0.213231526699962     
   1.84491151253462        1.74771211699935        4.24198431362900     
  9.814328170546677E-002  5.359584935852803E-002  0.595244637617085     
   4.11634730307390       4.622448489388152E-003   4.32559111340877     
   7.67590176196304        3.91109725217671       0.669695052141694     
   3.53998830243203        3.91790452607481        4.66027403137253     
   4.08242469014231        3.89951119943534       0.412228520847434     
  0.108688023382977        4.00789713559131        4.22881804604012     
   7.65821281037508      -7.102016858860799E-002   4.79872384232504     
   3.92452450529212       3.857230461260985E-002  0.811711421938325     
==================================================
     Total energy (eV)
--------------------------------------------------
  -278.081883909723     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.671688801191871       0.197382937171536       0.123111621570713     
  0.663092418773030      -0.162079427395965      -0.757088717646404     
  0.116409378802149       0.131737018390039       0.101670474227857     
 -0.621281258333480      -3.550153517451195E-002 -0.368098398492427     
 -0.881506576321992      -0.634723833565556       0.244801376243572     
 -0.425408739306654      -0.153134854400705       -1.41601491822412     
 -0.157431994345907      -0.345125609104540      -7.401668933047509E-002
  0.348873295213181       0.331151674355490       0.993142895398638     
  8.595442333723093E-003 -0.981925707552042      -4.507417650802319E-002
  0.137348852706420       -1.10560052008922       -1.25562862761251     
   1.42019762539111       -1.42684311257928       0.387749861590803     
  0.698362705267596      -7.871723364703685E-002 -0.681429646659986     
 -0.110522169112506      -0.973883584691698      -9.938445003142376E-003
 -0.207014459466497       0.526046662298747      -0.520979219540284     
   1.78687500550387        1.11245696324361       6.064362081778885E-002
   1.64817733768047      -0.936684168203536       5.481803688198277E-002
  0.172203024071486      -9.101049764387642E-002   2.40363779964989     
 -1.301711088620337E-002  0.245481263035752      -8.768686847472794E-002
 -0.140621071662236      -9.125707244151528E-002 -0.493699409541843     
  0.137993538689261        1.03398370582797      -0.965209723542218     
 -0.745850550552386       0.499747143389180      -0.474788175354734     
 -0.232364242901091      -0.609382676188176       0.890453963457795     
 -0.297610700926555        1.23205815962437       -1.19281296105686     
  -1.20807068475779      -0.638867650779562       0.251374942250825     
 -0.423051277733398      -0.183145369461799      -0.937510124078109     
  0.182654601306349       7.923667708586415E-002  0.844415135265244     
  0.297239337885516       0.378988886142800      -0.186442545456422     
  0.556692233521664       0.146536765889505        1.49377175292669     
 -2.306664128563665E-002  0.315983375615904      -0.222420777822190     
  -1.73099480308638       4.648810628411605E-003 -1.722073953503185E-002
  -1.31972137111091      -3.604233394223878E-002  0.201601033110501     
  0.457171988535262       0.133689034461534       0.389627366539936     
 -5.418330486549234E-003 -0.110433599218322       6.209803979259704E-003
 -9.770070397597046E-002 -4.619511239009591E-002 -0.167229665358623     
  0.128993530741521      -0.186810245945436       0.646085441761359     
  0.235011374066609       0.887578550599428       0.209858953600832     
  0.138151190173118       0.811888714546130       1.728160118378285E-002
  0.414810603443300      -2.660234516360468E-002  0.617546863539804     
  0.211718953776416        1.05511291727188       0.162242302119508     
 -0.450116441439614      -0.268268972696100      -0.223873756859905     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -30.6068828884804       -9.08001448144598       -10.2418383559549     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   8.21840746785588      -0.389351386498890        22.5575324494627     
**************************************************
     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
--------------------------------------------------
  1.162086940119300E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.92193252831412       0.121940135661867      -1.924580051282488E-002
 -8.438720183501429E-013   7.87048606345479       8.477773343929532E-003
  4.156905029790517E-012  4.616624208779577E-012   7.90563009897141     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.07339994865813       0.233237028614940        2.71097498394124     
   2.15862839672105       0.141093188859153        6.76966398314931     
   5.97424015250730        4.11320109192699        2.44850601679416     
   2.21515931066453        4.19444740373599        6.70517330052961     
   2.20774397347504        4.07592732104303        2.78393377994547     
   5.99072490765589        4.06872418947361        6.64105967684363     
   1.98832560098182       7.707985566398474E-002   2.69237775793506     
   6.20110278071987       0.203445354531614        6.60594244302814     
   4.10262015053206        6.06886079850760       0.741634626662151     
  0.117705908310276        5.99484991790878        4.70458695182267     
  4.131348486227238E-002   6.00220565236171       0.759230880747671     
   4.06105843171206        6.05477844358668        4.62391464454361     
   4.01295002992095        2.11630952148140       0.658615551755779     
  9.212516507181345E-002   2.08141472096497        4.58514237957319     
  7.670375351621045E-002   2.15124726389262       0.701247123839404     
   3.98391381728130        2.10470140517418        4.62815410867621     
   3.98139741155987        5.86831760653416        2.76697251373525     
  0.184167664247295        5.71496025395454        6.62336438405903     
  1.444196270816739E-002   6.25969820227704        2.67954682189209     
   4.08647614979000        6.27055234225664        6.67076186502802     
   5.98373958104713        6.36164793908044       0.690713838450562     
   2.02085516587058        6.29600176650199        4.69373299925475     
   2.11652243687671        5.74073660680838       0.743697341725193     
   6.08637770852215        5.86616933181825        4.49837126831349     
   7.73891652693924        2.00456463416826        2.68129009665481     
   3.81865723790453        1.85086766137355        6.54307544857769     
   4.29172866722579        2.30722052949887        2.57935726600157     
  0.141630490127037        2.32022103180268        6.64496373911898     
   2.08362523866227        2.34962127136970       0.682774663478553     
   5.81230175540055        2.25724723986264        4.94207732768084     
   6.04175110314041        1.92993908129182       0.543942225088474     
   2.01938077625877        2.01486836332927        4.31864731573006     
  0.260010034502434       8.285519241272478E-002  0.492469261551254     
   4.12947622965978       0.191142660261853        4.40512109109805     
   7.79507650426853        4.22555302980062       0.781045185704694     
   3.97342498252981        4.04498058709137        4.77914262392910     
   4.38584768932986        4.12805817181415       0.603235254740334     
  0.234947762545480        4.00963104141725        4.40886629038095     
   7.84430953106914       0.263756987329158        4.64699349986221     
   3.78181282340032       0.157488428960827       0.706513086853865     
==================================================
     Total energy (eV)
--------------------------------------------------
  -278.245008426788     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.450891290462287      -0.207517457713437      -0.198601692858613     
 -0.573446353715201      -0.395497759019718      -0.608817644121988     
  0.508093941309686       0.118604020440542        1.35961517059937     
 -0.502746917574444      -0.378242316119586      -0.109707450329237     
 -0.422293286663151       2.305961879894746E-002 -0.461749213030522     
  0.565830470811392       0.259618033150590      -0.576747902623416     
  5.475677155680971E-002 -6.669459792185617E-002 -0.177074530271725     
 -0.537286416732332       8.617815133569563E-002  2.035746627671846E-002
  -1.36467198898167       0.590344639571218      -0.215413323143492     
 -0.994844264812090      -0.341787285933768       -1.23575836915964     
   1.13461096910117       0.418025420197234      -0.985033115775342     
  0.458137497717502       0.569059319253065        1.83062348944641     
   1.13905162707354      -0.123048560417053      -0.284344796063981     
 -0.743149602387256       0.609888918784474        1.75247490608359     
  0.259680796973644       -1.17681623648015      -0.239099327632323     
 -6.889650124578207E-002 -0.155158880005107      -0.479931447912356     
  1.925086860171550E-002 -2.366642327069589E-002  -1.82910295192665     
 -0.483670120808546       0.382282845880528       0.458254564647841     
  0.448281162862687      -0.114252215849196       0.287773292662269     
  6.327311704446288E-002 -0.388264001783905      -0.702144712041918     
   1.18945172555225       0.133615861470477       0.175679928602358     
   1.19772027285655      -0.281221840647510      -1.875137488337733E-002
 -0.581376854024365       0.257974235784878       0.198397068507327     
 -0.801356257484254       0.226208805085589       0.565700093350822     
  0.233005732208272       0.347939527534573       -1.20831305742809     
 -4.153636660558485E-002  0.720693202297449       0.587599475061323     
 -0.499032402571475      -0.137967565907283       0.890141927637254     
  0.294736983609660      -0.170206073855313      -0.680471619231874     
 -0.568633512258616       0.262321906291613       0.665617866739463     
   2.84681839587877      -0.211215736138621      -0.302899738638859     
 -0.394219170714417       7.665852381385639E-002 -0.167952305599431     
 -2.572718486171148E-002 -0.205880292614209      -1.908145510503850E-002
  0.231764537602210       0.640318304702227       4.691118317098451E-002
  0.105150960601731      -0.825903805748161      -0.268722019101219     
 -0.327576017146746      -0.832388423471417       0.470843111681291     
 -0.800263102977221       0.807192900484484       0.378146301798743     
 -0.502936677056006      -0.581751436937810      -0.547884288829799     
  0.195727203208166       0.473182716704239      -0.124942700357405     
 -0.149715558986715      -0.530853509699356       0.737120370717871     
 -0.107868824600218       0.145435332419362        1.01273960686874     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -27.7766017569206       -21.9528589794260       -25.5831200089836     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.29727401624616       0.576074820191634       0.129063559954986     
**************************************************
     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
--------------------------------------------------
  1.162086940119300E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.92318097549102       0.127136689741962      -2.097910045456313E-002
 -8.316073140860041E-013   7.86854104987902      -2.327207035461331E-003
  4.152493783767025E-012  4.608682871663791E-012   7.90188781829882     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.08019403667617       0.249968059132968        2.72183314778157     
   2.14868337902844       0.155320963878149        6.77960878017327     
   5.96928550142669        4.11176448781443        2.43428941497513     
   2.22328733914339        4.18968511709694        6.71151132386212     
   2.21233222646908        4.08213070508091        2.76627568839982     
   5.98823717792812        4.06941596649517        6.63100865144961     
   1.99686847118337       7.980898199685539E-002   2.69737385443830     
   6.20713040432651       0.192153895649508        6.58133434734873     
   4.11776612253969        6.06462470680427       0.732702824229332     
  0.121465473413668        6.00220101521290        4.69462658606453     
  4.302096115321742E-002   6.00606973345288       0.764799501586618     
   4.06328567357068        6.05770230829793        4.60784235372203     
   4.03635402450034        2.11684305970692       0.624289973080799     
  0.102417174711861        2.07063568116761        4.57998730485828     
  7.359430392377302E-002   2.15121220573473       0.699252938807558     
   3.97429755068690        2.10727186167913        4.62665762887153     
   3.97149823950908        5.87667751107591        2.72846467850116     
  0.181010241458508        5.72647944166558        6.59437657475363     
  2.971601955081755E-002   6.28832542087427        2.63149375011069     
   4.10334810133325        6.27190975918365        6.68292435598723     
   5.97652220278201        6.40814002975981       0.675303148747640     
   2.01500350507958        6.28744962196640        4.69693576916160     
   2.11697076732776        5.75918565577038       0.727556833387661     
   6.10190480502219        5.87578510530201        4.49047482348008     
   7.76199932127075        2.01005233400078        2.66580549308612     
   3.85141157767654        1.88314328764601        6.55481201697668     
   4.29901677194877        2.32251770935871        2.56015788429208     
  0.146527877641236        2.30299151964210        6.59560752702699     
   2.06252764797033        2.33401541552193       0.701496742906399     
   5.79047341963522        2.24881049577935        4.93568286786634     
   6.02891406736485        1.95932833615315       0.527551437877342     
   2.01756485512098        2.04238032154033        4.29173190286410     
  0.227074726627047       9.606044390431559E-002  0.486851713138672     
   4.15289702179290       0.160004611247795        4.43612809508429     
   7.81344478318005        4.23555986659108       0.773898824155659     
   3.99470496105598        4.02325790452339        4.75295148710191     
   4.40376035754427        4.12046083952169       0.559484494921250     
  0.275440997676039        3.99292806922820        4.38996481894984     
   7.79553402169328       0.295163080115182        4.66222176360559     
   3.80739709099566       0.147491234985433       0.734216458271706     
==================================================
     Total energy (eV)
--------------------------------------------------
  -278.055788980921     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.573079118814857      -0.178711780110037      -0.280101826842157     
 -0.380637144142510      -0.421983696378925      -0.481114633403018     
  0.524263406388748       0.114167440084197        1.39942709972776     
 -0.555852251008574      -0.293350528840188      -0.212513095507805     
 -0.398645373451817      -2.936223436799863E-002 -0.462735157148308     
  0.692676832716040       0.255053625760496      -0.769638951320513     
  0.160902806949618      -2.860974504609821E-002 -0.286484638517631     
 -0.658564256934189       0.125441966782854       0.163845943309886     
  -1.59865551262900       0.726560667372830      -0.287938416773391     
  -1.08676155677404      -0.557595045439285       -1.48371138000522     
   1.00436130905709       0.557931302874105       -1.77438651456009     
  0.489329946901557       0.200819459784470        1.72867150405903     
  0.612196181732278      -0.175993923935872       0.471129326417154     
 -0.802534352514561        1.14842789121107        1.48825797377739     
  0.220578332942237       -1.17170262996339      -0.521602131890315     
  7.204402375808684E-002 -0.519060369477109      -0.665832650214455     
  8.423266321329799E-002 -6.435093930955710E-002  -1.21127665116168     
 -0.468620355172055       0.296150045264605       0.817924078974925     
  0.407268071265042      -0.111880974772370        1.17300104831746     
 -2.128905787523640E-002 -0.414431321951391       -1.11963085841854     
   1.56988858694461      -0.124036375084397       0.279130455443968     
   1.41274160053105      -0.104939193198808      -8.827398224605310E-002
 -0.572686020106265       0.211830346046858       0.179273808868401     
 -0.927578873687700       0.158432054188426       0.419832946836482     
  8.788032464095612E-002  0.266625507757452       -1.16929946649392     
 -0.402709612303917       0.455939649749581       0.288524499462490     
 -0.563514700814028      -0.248131193766618       0.899509824276745     
  0.310215936908169      -0.107783559121645      -5.535908898145887E-002
 -9.992049166099166E-002  0.212839420569311       0.508854339709665     
   3.16270719825386      -0.194824164829997      -0.320974378751035     
 -5.054799276877572E-002  1.768819984667022E-002 -0.218498595320833     
  8.240670191438375E-002 -0.490968580277638       0.120412099588502     
  0.364960026028714       0.571898538854779      -1.999130421495132E-002
 -2.110820281203188E-002 -0.292919523251596      -0.298282482579562     
 -0.393586523173568      -0.859216733554202       0.419960782375619     
 -0.895639621369000        1.35011565536567       0.398853309888457     
 -0.622943510930195      -0.330649805757585      -0.355378792050724     
 -8.478712690474418E-003  0.926351268065843      -8.722515295319080E-002
  0.163287309883004       -1.17606788986494       0.544516083153736     
 -0.307294657509334       0.310124489007420       0.875272398502766     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -24.4626310427424       -19.3177240754351       -18.8385943942314     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.850975143411287        1.02775064254692      -0.492659887102885     
**************************************************
     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
--------------------------------------------------
  1.162086940119300E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.92359732126441       0.130287777751878      -2.300327339125256E-002
 -8.240567867211876E-013   7.86507788379521      -1.169839487056002E-002
  4.148398777329831E-012  4.600322521847325E-012   7.89683195301307     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.08240003591319       0.263595976702849        2.73013875959572     
   2.13773823540716       0.166919332344094        6.78751866690630     
   5.96536577080485        4.10738859741825        2.42446733082174     
   2.23048962716750        4.18319244709193        6.71549902232615     
   2.21654964156280        4.08651829491973        2.74726356106232     
   5.98590378139899        4.06832563118670        6.62068231989326     
   2.00709477538594       8.196559289800864E-002   2.70232036923938     
   6.21067970123299       0.179815282136536        6.55645408671242     
   4.13053521245372        6.06050122924573       0.723406809922227     
  0.122517556154803        6.00608274726846        4.68222794938459     
  4.750867300363463E-002   6.01050674398930       0.767972667421903     
   4.06529344020247        6.05884711072596        4.59499586090347     
   4.05954520099900        2.11431667163949       0.591104891488071     
  0.110666655390266        2.06189561686243        4.57881263142982     
  6.999151453603453E-002   2.14767845860376       0.696951221688776     
   3.96380793359883        2.10820877137350        4.62409800938372     
   3.96341364542143        5.88388444996284        2.66911287710462     
  0.166844814813838        5.74171112579259        6.57746911998927     
  4.997994413821151E-002   6.31274393622549        2.59871652652910     
   4.12057838577726        6.26199169201086        6.67679406021207     
   5.99032088696906        6.45093869278751       0.665739317482549     
   2.02980802683926        6.27490329881204        4.70009783601471     
   2.10896714494627        5.77773212393317       0.712940280604775     
   6.10069535502045        5.88807965751201        4.48835957815696     
   7.78584353092227        2.01698710417773        2.63313316032255     
   3.87746229758605        1.92147908669643        6.57314747986246     
   4.29760327472916        2.33158376815611        2.55628900466399     
  0.154203850323144        2.27922324739380        6.54054968630150     
   2.03818807532873        2.31908147089244       0.728039669431317     
   5.81210324343091        2.23322306093175        4.92295792820537     
   6.01155670679842        1.98900703392999       0.509489425882024     
   2.01866541461098        2.06152086564132        4.26471696173072     
  0.198749835968486       0.116579538730601       0.484484373724557     
   4.17542795849870       0.127372528837322        4.46478457110068     
   7.82241257706833        4.22916914998301       0.771281132027826     
   4.00420665197417        4.01832144671097        4.72801174661388     
   4.41011428584495        4.10516738688179       0.513145952576503     
  0.317948326371144        3.99193897275366        4.36723895427129     
   7.74938291035258       0.302327606227548        4.68389842255779     
   3.83283204436398       0.143445683168465       0.774219169891468     
==================================================
     Total energy (eV)
--------------------------------------------------
  -278.041075687994     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.640400745868164      -0.103798360498232      -0.315475015583525     
 -0.231079241558318      -0.445349951346341      -0.385861440870480     
  0.483283151834071       7.768239463019701E-002   1.41590923759033     
 -0.609716483195518      -0.210217256701624      -0.301814196659907     
 -0.362762456530481      -0.110857388184967      -0.457961393865824     
  0.808930745870802       0.224239173443879      -0.977491562710123     
  0.251618516362262       4.605065410470185E-002 -0.367349971799911     
 -0.786868990666953       0.171411928525706       0.307801395192853     
  -1.53682628555468       0.815664061002186      -0.604659826002805     
 -0.934488236911506      -0.717678668202293       -1.46970264443530     
  0.903948239566184       0.500012887394866       -2.33889735741643     
  0.508094055274482      -0.181755866904208        1.30393440462935     
  4.049779669456208E-002 -0.183345840906717        1.53703667938006     
 -0.976812690960775        1.46568666480417       0.804922397946632     
  0.134983609802237       -1.15223749875593      -0.780936780440790     
  0.752995666763368      -0.632857072016175      -0.734954026044845     
  0.167021491452502      -9.168253358558286E-002 -0.141394493502532     
 -0.413379332571913       0.215143495497634       0.936027239101936     
  0.348714862775182      -0.110431212384922        1.80625758670523     
 -7.932787902769739E-002 -0.357742927271107       -1.23436542654610     
   1.34951495017922      -0.417672988842497       0.339572011833517     
   1.12259581120265       1.369048663099805E-002 -0.124507558295220     
 -0.415883757734330       0.184067197948505       0.105428046405499     
 -0.774448947327047       5.548841988560847E-002  0.243196765904810     
 -4.171453897280795E-002  0.143921259392411      -0.671214456984366     
 -0.671419403613444       0.183467475142918      -0.377206868769198     
 -0.553632169708360      -0.305276092248167       0.762578617050117     
  0.391367742312254       3.595062416365434E-003  0.628138207895691     
  0.329722563134694       0.174191857111807       0.299226550966589     
   2.59395493810983      -0.124691907373376      -0.376034814489074     
  0.413848413899148      -6.555626432893995E-002 -0.258055246498142     
  0.178161049131284      -0.720328870978753       0.288590566282092     
  0.491947880175902       0.386568113509480      -8.826642857924449E-002
 -0.127153745106031       0.253526834229043      -0.307616379850628     
 -0.414711162361892      -0.565990081309291       0.344565721670580     
 -0.866558767407178        1.52601168848096       0.416889704798918     
 -0.718643733927683       5.213025461229877E-003 -0.103474060464257     
 -0.225645222109226        1.02228261836530      -6.185893539924379E-004
  0.550318861729241       -1.33274431769614       0.235864303811064     
 -0.440134509829703       0.364829950261195       0.641126423960479     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -25.9561737539773       -20.0907583419979       -13.0298242044222     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.858345058213591        1.66090357669109       -1.84255428134985     
**************************************************
     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
--------------------------------------------------
  1.162086940119300E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.84797547590937       0.120676199934765      -0.140843056248608     
 -1.279497848751209E-012   7.86802442023385       9.276107797055996E-002
  4.021812583138580E-012  4.596526065069556E-012   7.84883133789769     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.11778718170712       0.172819652743024        2.44161479514462     
   2.14413460248116       0.257990823616813        6.40875645240430     
   6.17677886631252        4.26402463866257        2.67282500740848     
   2.01413179706827        4.15468954805716        6.47427615533483     
   2.03460623180158        4.05250056607387        2.56838281485978     
   6.11915201845295        4.17759096432828        6.50281480684250     
   2.24858290020227       0.187408652814617        2.55042067318112     
   5.96206693711924       0.273712364126963        6.55959977473339     
   4.03697532993528        6.03252230035404       0.693183343877061     
  0.197186794022566        6.10427206771332        4.65490229972209     
  0.196402972909991        6.07987543775261       0.758843172052912     
   4.08778251827279        6.11134890291923        4.67102591519604     
   4.15174499781466        2.17878572988131       0.688348331889583     
  0.173525324205886        2.07454503205235        4.59939388292470     
  0.148174828651072        2.02388150981041       0.722847073159671     
   4.11233720328920        2.15262598261322        4.57772788755841     
   3.86060344718815        5.88690181118267        2.66873099897741     
   7.79519747456537        5.97388587039947        6.56590797652776     
  0.298296609016892        6.36647799794596        2.76140243521467     
   4.46764717499056        6.27119259059414        6.59173436094934     
   6.04242714399511        6.21232280546309       0.982299675047059     
   2.10008066016540        6.32913179433238        4.77125675851692     
   2.11850850541629        5.88025856865753       0.551320926486727     
   6.01612790469464        6.07541561240606        4.35644202901987     
  0.177277231171574        1.88687434337985        2.66557156236212     
   4.03597028719202        1.95655810777944        6.46694897961671     
   4.24121330622517        2.47766891379614        2.68553488373930     
  0.368939248161024        2.19697876851823        6.55634538354566     
   2.14348706091724        2.27069433755410       0.573657450187851     
   6.26916907863561        2.46985131250995        4.63079838211847     
   6.10876628541690        2.01757838366082       0.605204210643992     
   2.13773149703465        1.93103709645737        4.55291379878129     
  0.136840895891057       3.602997199787814E-002  0.273970352766466     
   4.20477733188563       0.309432451008505        4.40044715584869     
   7.78698127861265        4.22740225666578       0.854999500224634     
   4.02502497622041        4.12106031697816        4.89453102531415     
   4.29558219692852        4.19614588273040       0.443697081241736     
  0.419417552504970        4.10480012710309        4.60722640398337     
   7.80202850716133       0.243949604423843        4.47016261862180     
   4.04763413448332       0.177255040531058       0.716988851388568     
==================================================
     Total energy (eV)
--------------------------------------------------
  -277.979680250504     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.391374248744126       0.242875293387256       0.680034171508529     
  2.894369163475672E-002  0.124518850330974       0.759939822165522     
 -0.822592418872389      -0.195145115555987      -0.226458775604012     
  0.572752728756305      -0.541567724528476       0.530476318673096     
  0.467161951841290      -1.616970439923131E-002  0.140301613649511     
 -0.287685311445979       3.688584547676817E-002  0.261891422659214     
 -4.197075687415947E-002 -6.003906649418196E-002  0.263381778767525     
  0.340339457148803      -0.138901004028758      -0.481756647671366     
   1.99304541045135        1.44903686499478       0.230702420287302     
  -1.35680510843725      -0.715898957099042        1.33533716207735     
  -1.46541266553837       -1.75471375723410       0.497204292932379     
  0.216659321057092      -0.210489638179607      -0.946134991989536     
 -0.811736075142718       0.639343343604672      -0.776719456932472     
   2.54540870958199      -0.124106372627531       0.586675922004057     
   1.26549257504365        1.17652235600899       -1.18182631578782     
  0.335622065287677        2.29456111045366      -7.796359837994915E-002
 -0.349931293152622       2.731636179135687E-002  1.760803334337288E-002
  0.210958779101194      -0.119250636729628       -1.24862844937831     
  0.612226478832548      -0.363491323371977       -1.33438427715554     
 -0.928938027622486      -0.112544117248092       0.158736857132014     
  1.467825026519604E-002  6.872756569238649E-002 -0.342056095051744     
  0.993699646547852      -9.680919943642624E-002  0.490723966714093     
 -0.150066715172382       4.968079533063623E-002 -0.289904061806774     
  0.603109074543992      -0.274708091695766       5.312554031738793E-002
  0.162796342803931      -6.844091399631905E-002 -0.430191202169037     
  0.325495697784526      -9.467825294324880E-002   1.56992608229091     
 -0.239996455351248      -0.150071454529276       -1.16902729389866     
 -0.422683540774040       0.227205972488585       0.422543711698704     
  0.219625908559396       3.917631745457601E-003  0.851570186456166     
  -4.49101435012588       0.168866194906743       0.151774438222474     
 -0.865614226060454      -3.549156318265961E-002 -0.222036636605065     
  0.972915705886014       9.114484418559754E-002 -0.609262908290978     
  0.799284269328592        2.01912679884613       0.679401160127077     
  0.460076455654354       -2.60356325437989      -0.675324567539085     
  0.723825401749446      -0.943200253483445      -0.185891891031057     
 -0.270738211787903       0.792543309314055      -1.332893891349907E-002
 -0.131225664395487       -1.80415775212759       1.885376582174391E-002
 -7.009564220378965E-002 -3.144421813656600E-002 -0.844828331537406     
 -0.290838006659810       0.949657414267986       0.912341893122516     
 -0.470582570653720       9.831669108106388E-002  0.438783505944307     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   15.0794538654461        7.56467643225124       -1.18635778392973     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -11.1783926816504      -7.539292716882821E-002   10.6501656409215     
**************************************************
     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
--------------------------------------------------
  1.175413599016175E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.84634630785206       0.118273433619710      -0.139771813637621     
 -1.272258560281506E-012   7.88278340113924       0.106846950742886     
  4.020051593488282E-012  4.601966470779211E-012   7.85457459990362     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.12622930729351       0.172700490481249        2.43919940287625     
   2.15439586709997       0.262774683038087        6.41479033405753     
   6.18772945957540        4.26654210837783        2.67057318416496     
   2.01085919063317        4.15860874454961        6.46989795898916     
   2.04294839149708        4.05138742247060        2.59027849690742     
   6.11364890928043        4.19488466364833        6.54008298186703     
   2.24620289010832       0.194783785982459        2.54185866370326     
   5.97331455408539       0.286218027586626        6.57941845782828     
   4.04394279215626        6.04334973730381       0.690396029495580     
  0.179876629908368        6.11592050016858        4.67410234449471     
  0.189852130751609        6.08927688139708       0.766917198886255     
   4.09926676257139        6.12042819773622        4.68586917898140     
   4.14402754729499        2.17319220167630       0.703102942503382     
  0.169091952568796        2.08602202654960        4.60682308721425     
  0.165377197982796        2.02303146536097       0.712777159763091     
   4.10743507885933        2.16616052215026        4.57732416071147     
   3.87737355538381        5.87064278799023        2.68948104604540     
   7.79587546925981        5.98834170571879        6.58734973111554     
  0.288364518518038        6.38402865967504        2.75242555128601     
   4.46214091581599        6.33201510463603        6.62893714629240     
   5.99222929876055        6.22209476298881       0.978024499925516     
   2.08675143604130        6.31891517390744        4.76731552886631     
   2.13419434521800        5.89239404493351       0.567135171831965     
   6.02627204168896        6.07162239281849        4.36215765581166     
  0.179694932151019        1.86283480045197        2.68214248882095     
   4.04150344038381        1.94117594162661        6.47393365300930     
   4.20423964424193        2.47851451296040        2.66014932350520     
  0.347485287562352        2.19177992446027        6.59211510572708     
   2.15609381315653        2.28584635700814       0.569338368960515     
   6.26303459083681        2.49678974082779        4.63807558345035     
   6.11350513809922        1.99089098562306       0.617281867322017     
   2.12044173471387        1.93864237686201        4.54077315345957     
  0.144238522329868       4.482479744466021E-002  0.268529583711964     
   4.23684723629008       0.273827180653338        4.38810332309634     
   7.76677265705846        4.23538137885409       0.902750582730699     
   4.02517821974318        4.11965246055221        4.90585256305254     
   4.27642778211035        4.17962582585490       0.460385950045049     
  0.377728346344209        4.06551668165435        4.61226173598450     
   7.82166075185854       0.270904786360376        4.49073092159959     
   4.05654176061141       0.181666427689201       0.697255000666158     
==================================================
     Total energy (eV)
--------------------------------------------------
  -278.116011083552     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.406903999096199       0.185676104087551       0.708539426808691     
  1.749768393519733E-002  1.079755361573414E-002  0.590628861265968     
  -1.03286525265985      -0.202876139186067      -1.740970386244672E-002
  0.530479428672637      -0.481419459532776       0.546171412635213     
  0.415331299653533       9.783972653466765E-002  0.109278932011155     
 -0.298988178870344      -6.491554648062164E-002  0.148536201276765     
 -2.410625804329039E-002 -0.187858713660012       0.355251967650459     
  0.303936838500429      -5.640918594206255E-002 -0.611547664101430     
   1.69076831835698        1.16783262843075       0.685806950388751     
  -1.09691282310311      -0.547315107399109       0.921585059934201     
  -1.22814252031029       -1.54712314175567       0.619622419040976     
  4.712279813259145E-002 -0.162099801031084      -0.949741605712707     
 -0.564897130986298       0.661595406892519       -1.23317572035201     
   2.31410660101756      -0.345300559196887       0.649391594566225     
  0.822651395209569        1.16635800395505      -0.449390215719680     
  0.458930699581919        1.26419372465070      -9.139669441117018E-002
 -0.375846889793868       9.354782106753107E-002 -0.129032385830309     
  0.158909769607664      -0.252265876657263       -1.45809171808383     
  0.535157102313984      -0.350598809804427      -0.786633068119607     
 -0.977249821854640      -0.461436374378940      -0.321886098181123     
  0.813247924460786       7.558703439332048E-002 -0.259992495821525     
   1.15916878140820      -8.360579270158312E-002  0.571305970883950     
 -0.676941593044690       3.869375069605534E-002 -0.332246381815501     
  0.453283329978617      -0.247954068814604       0.183248404108887     
  0.154590219718427       5.829290448411242E-002 -0.695686227651372     
  0.290522675201659      -7.790672432219740E-003   1.34465128321763     
 -0.146433008835461      -0.163211528629935      -0.560067691011572     
 -0.319231904194238       0.376597369780150      -0.121544758085535     
  5.348404531490246E-002 -2.970285887977082E-002  0.834978094976481     
  -4.47213521179238       4.792333292531451E-002  0.136598214162141     
 -0.807072231652163       0.120377324353779      -0.165770865484381     
   1.24177876211998       4.940693147192960E-002 -0.447117870553650     
  0.877308106268401        1.67948554111887       0.710130042447329     
  0.261640800906972       -1.50167539560324      -0.593027202143075     
  0.946258570853694      -0.907956894033342      -0.533790335393044     
 -0.298015691290289       0.881481964506034       5.015662119531847E-002
 -7.227554596206429E-002  -1.32474842426941      -0.110747369871273     
  0.181438390201126       0.861370032232177      -0.757281937307665     
 -0.345395209078853       7.781482521511784E-002  0.876471518303499     
 -0.584814344188970       9.093144926082661E-003  0.583709160788224     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   13.7322395874103       -4.88564312109795       -7.92588602659606     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.58548970226067       -2.74853851265948        10.5810918865417     
**************************************************
     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
--------------------------------------------------
  1.175413599016175E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.83585335995283       0.101173261108495      -0.135259217836003     
 -9.625684543323432E-013   7.93615198108297       0.151380439029381     
  3.602147407858397E-012  4.890747320535203E-012   7.86989092583383     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.14875083967233       0.167863849815125        2.43993379330164     
   2.19559552227801       0.270211700048654        6.45412772886230     
   6.19194452902165        4.25290912745480        2.64966569077743     
   2.02267591928653        4.15032477606869        6.46094485408789     
   2.08361168736441        4.05158992409640        2.67315557557286     
   6.08011796879781        4.23712120360485        6.67577924968355     
   2.23770376290805       0.208125704443194        2.51738047978477     
   6.03227036480043       0.330113752166049        6.63496411687531     
   4.09768545877303        6.09522281727077       0.689632345355067     
  0.101943136045904        6.15384264534072        4.75220677325884     
  0.140320176877499        6.09671109207133       0.790414131044676     
   4.14161890931642        6.13625499014402        4.70783109289355     
   4.09665415716144        2.15233161140000       0.716087430284334     
  0.169913722611855        2.11916765607475        4.64855327459805     
  0.243311520408683        2.05341206242906       0.670273624943727     
   4.10210382236993        2.22903857697362        4.57615801806812     
   3.89528848348720        5.80958688163590        2.73132739574731     
   7.81561309704081        6.00179477154215        6.50941174003063     
  0.332655241323202        6.42328789787642        2.68716348939024     
   4.32402472937539        6.46984377116544        6.63854094033767     
   5.99843858632170        6.26381527544312       0.899043148047263     
   2.16538952770482        6.26564329645168        4.82022511429635     
   2.09205309173886        5.95284052285970       0.564992614814845     
   6.07891719656257        6.00348117296835        4.38953643891887     
  0.197305884449039        1.78692972955237        2.64605296505915     
   4.08662786962765        1.88588400048112        6.59054485268290     
   4.04043405004611        2.43558021044170        2.58650965472688     
  0.214343796149173        2.25650384478650        6.62560900180144     
   2.15800067607056        2.33283886977083       0.659016129301782     
   5.86357728253868        2.57041775964838        4.67497678020863     
   6.04542034301881        1.93014336253192       0.653763811757649     
   2.17190396408848        1.97303461271964        4.43716240606023     
  0.305174445513665       0.164320875891869       0.351776406821334     
   4.39034670566062       8.554376858348695E-002   4.20534900690052     
  1.965736076545908E-003   4.05816637553036        1.09625717484613     
   3.93879107976515        4.19186564108825        4.96651993362695     
   4.18707747216151        4.04679791783336       0.483352711233344     
  0.268321024125982        4.09832198238703        4.52858518930599     
  4.848743612105250E-003  0.193020289125620        4.82997693847303     
   3.99038410223574       0.163175778554983       0.697625724474163     
==================================================
     Total energy (eV)
--------------------------------------------------
  -278.372498364846     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.150779277227536       8.400867510389638E-002  0.533815787270935     
 -5.527615920263067E-002 -0.594356075479289       0.178246923923609     
  -1.06782238231773      -0.379490811736479       0.183271417013924     
  0.172564443809697       0.143163743180466       0.737372800929786     
  0.123202146265997       0.559027404007111      -0.132900540409641     
 -0.352953533236574      -0.376972414330082      -0.327768611783201     
 -6.072716705542808E-002 -0.609016616412882       0.449366928212961     
  6.735383430249320E-002 -0.268195500821513      -0.729151650317457     
  -1.36064109529578      -0.305399859906255        1.16794085026274     
   2.06472051167839       0.143306472679496       -1.09805374246443     
  0.848088151132093      -5.259459115892949E-002 -0.667248967961090     
 -0.592775333859834      -5.559639385595479E-002  -1.29168156709017     
  0.268900931828213      -0.140072316946701       -1.78074915113665     
 -0.540545190948146      -7.797982908369003E-002 -0.609210056600921     
  -1.26411981548007        1.08295334940583        1.54983528420346     
  -1.34325052209331      -0.936585402922474       0.438948696190485     
  0.149201463120734       0.106710644035019      -0.390918637265316     
 -0.178239390528835      -0.286803221301698        1.03425288113114     
 -3.125726777472403E-002 -0.296257210471344        1.04346703660596     
 -2.221551859917931E-002 -0.415149363764237      -0.339826329924908     
  0.717039736182931      -5.405555600358748E-002 -3.758856862436766E-002
 -0.337914959258404       0.313115164259385       0.428491722576921     
  0.501247353706481      -0.133699164924681      -0.304666899876546     
 -0.860378511385779      -0.262209511503824       5.290456930982645E-002
 -9.228662321385431E-002  0.318890802361607       0.154886887523782     
 -0.249609422180184       0.152488291032592      -0.512082089698980     
  0.303143981305742      -1.782445309173412E-002  0.914790274305317     
 -6.890586158130586E-002  0.730025882499898      -0.567825563706990     
 -0.116634832507320      -9.700034695741493E-002  3.600713885153198E-002
   3.83061871202687      -0.262440954482854      -0.154306669176249     
  0.468120720280106       0.410781916567209      -6.048073915457180E-002
 -0.770617153851160      -0.114606866129861       0.461897944351359     
  0.247741654140493       -1.11566712525414       4.196941244930963E-002
 -0.463332698440454        1.62460158528184       0.213520435901325     
  0.343352673759819       0.326717213951235      -0.917329595822526     
 -0.283024872046851      -0.201305608380467       0.142949441082861     
  0.438228501039009        1.51912855098155      -0.450494104286068     
  0.400670071595439       0.555859219462126      -0.278193600866654     
 -0.365096513750094      -0.797312738042910       0.224563398752592     
 -0.317911901056966      -0.219419775438170       0.660635019170344     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   8.21763072585364       -38.5670232916233       -14.4073367846562     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.787903820276229       -10.7893823297895        4.66223907293420     
**************************************************
     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
--------------------------------------------------
  1.175413599016175E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.83157475811778       9.809399042036301E-002 -0.131084203114044     
 -9.595617999964867E-013   7.94551153870430       0.158778471882553     
  3.601564642199587E-012  4.889078766715746E-012   7.87142138704779     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.14980118065421       0.168091351906265        2.44498837915687     
   2.20244280518003       0.269837577885224        6.46415319955973     
   6.18413205572872        4.24587842094434        2.64679784472189     
   2.02773123669185        4.14748709638577        6.46087051409391     
   2.09165752200324        4.05543133852677        2.69242435207403     
   6.07005604027458        4.24235639592473        6.70448302745635     
   2.23430703219281       0.207150614087405        2.51623147957908     
   6.04641093291659       0.339910156145649        6.64433634730943     
   4.10548414775957        6.10553255792105       0.696148302993201     
  9.084657423721608E-002   6.16102023142240        4.76379983388159     
  0.130118964618810        6.09345047421394       0.792855335362867     
   4.14641172660258        6.13751286614543        4.70623427967653     
   4.08671773659932        2.14634998896462       0.709262280252157     
  0.167728629467238        2.12587911381347        4.65685485757023     
  0.256927845613819        2.06629728938476       0.668454116591733     
   4.09640074347140        2.24222664067657        4.57704985468076     
   3.89954072035222        5.79007643192536        2.72790051618083     
   7.81273462875993        5.99783914404978        6.50269765618268     
  0.351696211996887        6.41830413596918        2.69877527163164     
   4.28095460875275        6.47437844244777        6.60872605315229     
   6.05186451522713        6.27071850015967       0.877095973188352     
   2.18438021736819        6.26038570669482        4.85055075306090     
   2.07515389746027        5.96456610604374       0.548322882455793     
   6.07323176423347        5.97152483135476        4.40610966901355     
  0.198004226810442        1.78247996444665        2.63505131300705     
   4.09191344360226        1.87635160924674        6.60060795387848     
   4.00805077655934        2.41957535244181        2.61571062109817     
  0.184886192597616        2.30273405032614        6.59357630107462     
   2.14355760151348        2.34333513663306       0.693561220337732     
   5.83825450081455        2.57259718566724        4.68275253508142     
   6.03913365746978        1.93939565371201       0.664145919610741     
   2.17605086679274        1.98267252593851        4.42387674920243     
  0.366032954330255       0.169286566811922       0.382192598987139     
   4.41866431698415       9.403765836916793E-002   4.15925235405339     
  4.931139415216402E-002   4.03973368824005        1.07280321417156     
   3.90243773287020        4.20669241397312        4.97967903802683     
   4.17142666345375        4.05872556121027       0.476692292542327     
  0.260509123490679        4.14631792744571        4.48873128836015     
  1.795352701394985E-003  0.169440216138151        4.89060897652129     
   3.95186550136382       0.146037599620409       0.724079177932917     
==================================================
     Total energy (eV)
--------------------------------------------------
  -278.240488166710     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -5.068846793476832E-002  9.763970248238039E-002  0.407888608368246     
 -8.300437535239719E-002 -0.713978402784103       0.128691925158384     
 -0.891345736402690      -0.443131612793623       5.634638141563863E-002
  3.384942295692508E-002  0.276437951627329       0.850641207030608     
  5.905842436818748E-002  0.578707776776584      -0.220851489272829     
 -0.340661580020963      -0.412980159216298      -0.441218199561400     
 -9.507381182233092E-002 -0.583596155230140       0.490783706023400     
  9.456124409856492E-003 -0.337829189322559      -0.692917733989037     
  -1.46269998733798      -0.437983692319087       0.843557039860683     
   2.37453645612380       3.801534820732098E-002  -1.40278929532494     
   1.99435418564348       5.221705354470175E-002 -0.651581182357326     
 -0.765192780312123       0.262986342083758       -1.41215512645607     
  0.244558743067279       3.947001297319469E-002  -1.16539744062449     
 -0.479986004713585       3.271569539465020E-003  -1.11570877420413     
  -1.63421107339355       0.801405926148275        1.18752233620726     
  -1.73967458307939       -1.14720126992603       0.469281253119320     
  0.298870472005318       0.200590394394369      -0.402735424601811     
 -0.257676378839288      -0.348559879666444        1.29880131115252     
 -0.184697395406250      -0.258216439244378        1.07433724803991     
  0.308750630137950      -0.230896276501304       0.338168546305078     
 -0.623491179666600       2.418725586754855E-003  9.172394703519614E-003
 -0.664720161439272       0.456880640972047       0.273630590358627     
  0.811377286387599      -0.156428419462443      -0.243308917547212     
 -0.824017559233165      -0.152912737562867       1.912504036381969E-003
 -0.150102715164119       0.310970460066570       0.391450744140823     
 -0.302639578466128       0.172270101920544      -0.473464230812065     
  0.462360856482581       6.604187691786931E-002  0.106726992807691     
  7.357951701520855E-003  0.535182061904800       0.307977930157771     
  0.344474011700445      -0.109900337238449      -0.168088094188168     
   4.44781855907251      -6.442676709822891E-002 -0.103069163003241     
  0.462097487853841       0.339819682173646      -8.400008007821748E-002
  -1.09194640395159      -0.187760407644744       0.662593072245984     
 -3.445465907144629E-002  -1.03322763236602      -0.136557455516173     
 -0.618566850210229        1.26606058446678       0.469323720015241     
 -9.544544863302588E-002  0.666561537303917      -0.648864395979980     
 -4.805191193583890E-002 -0.443992728469020       3.177339165397491E-002
  0.486404937161342        1.21526917553325      -0.359730663598183     
  0.433025005534489      -0.131406139731335      -0.140847993650781     
 -0.291344505329220      -0.213048055565402      -3.326133456082715E-002
 -4.289853953886411E-002  2.571696366570450E-002  0.490386169558199     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   16.2803925503754       -44.9060348752680       -16.0355331043938     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.49986610463521       -9.68093295220477        2.36646421269939     
**************************************************
     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
--------------------------------------------------
  1.175413599016175E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.81804014321949       7.856249197273832E-002 -0.112154132336236     
 -8.868162283448304E-013   7.96018587551598       0.185097680320910     
  3.492371648548018E-012  4.916041605019657E-012   7.87462384714291     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.16448980405016       0.175403472775080        2.48167943703464     
   2.23433972791758       0.237835286222131        6.51393092693462     
   6.12480331486210        4.18427803931605        2.62660550449359     
   2.04535025110104        4.12406851426188        6.49148319743356     
   2.13654952586082        4.06759251332549        2.76844693884006     
   6.02003704493814        4.23610764202194        6.80814627650778     
   2.22837120302407       0.188189301497895        2.53496050382287     
   6.12646229811111       0.374290560876909        6.66845299257614     
   4.09452268456461        6.11686029535367       0.745066870006063     
  0.111403859662374        6.16167904490287        4.76473198098632     
  0.172826708587714        6.05007532546043       0.787708400980762     
   4.13511872668149        6.12726145723570        4.65649813106014     
   4.04618746999731        2.12129750558111       0.657681487734797     
  0.151155837594807        2.14739435332097        4.65134414524023     
  0.267442869358712        2.12889737706469       0.674035966367489     
   4.06271754585227        2.25630891981637        4.59122821634175     
   3.98374382186330        5.73905971604557        2.66560300348705     
   7.74868661070659        5.88579849611889        6.65975445214434     
  0.391163044288714        6.34800647321450        2.86357651815520     
   4.18393823163494        6.48901213885890        6.60322059851465     
   6.02217417998311        6.28805913578443       0.792798169366835     
   2.12411542985189        6.29968338536315        4.99764224858632     
   2.14517922018565        5.94128861065904       0.485820576752962     
   5.99614758194381        5.82068113721077        4.47721940525647     
  0.161858934752419        1.79611504740332        2.66837461084708     
   4.05118413966718        1.86766220854489        6.52936622970317     
   4.00378289862653        2.41222564227581        2.67261716941240     
  8.239766554500214E-002   2.55129991262963        6.60243683326570     
   2.17078827779682        2.36351602929578       0.803645970754539     
   6.20226535260340        2.53674081248913        4.65363166406904     
   6.06612479641913        2.02087288995731       0.676840959902281     
   2.06154868902026        1.99431099931343        4.51983807008822     
  0.590304023615397       6.930055418383643E-002  0.475530734326457     
   4.38297280858936       0.269182879274483        4.08935617014855     
  0.179036472413078        4.09787363465975       0.926273960026253     
   3.80891139333797        4.16303467096402        4.97005804486112     
   4.17208940784001        4.21264972024447       0.397375711971839     
  0.328545494561639        4.22573534830773        4.31508038306313     
   7.77773303595720       0.206903101389597        4.98704698924471     
   3.83452358348417       0.105713726934033       0.884552697149979     
==================================================
     Total energy (eV)
--------------------------------------------------
  -277.752812112507     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.131361757147683       4.546753510877249E-002  0.112665871895220     
 -0.209727441868725      -0.911888585528524      -0.141125451120743     
 -0.214302320309541      -0.437584685955686      -5.611172994217175E-002
 -0.316037829110415       0.584190100681104        1.00233335679060     
 -2.487741905282443E-002  0.403230174240169      -0.683248232448221     
 -0.100117833656481      -0.307236025422705       -1.23069188109001     
 -0.652802812514629      -0.130270025482706        1.01693868322881     
 -0.534288516720884      -0.566816005421483      -0.318654398524163     
  -1.59515117868424       0.100711601694782      -0.919688055131441     
   1.19704999014986      -0.665425117575806       0.882099992365040     
   1.81065956339550       0.908340837887864       0.495278388124492     
  -1.35920756871032       0.957707509929483       0.424505326625060     
   1.00039519808762       0.824056536264903       0.337978764744207     
   1.41216149754489       3.564490495289241E-002 -0.188174915244529     
 -0.761491169022942      -0.488722149878409       0.726698295353054     
   1.10411206967864       -1.49059981453977      -0.273084593331364     
 -6.157263470590581E-002  0.287696161317146       0.303415209471341     
  0.110684177025818       0.332210830654783       -1.18073485097611     
 -0.321438072868800       0.398271754492779       -1.07488715123327     
  0.757470711818039       0.181226949855885       0.506141298958628     
  0.560370191913132       0.295603195304186       0.626792068897430     
 -0.165497705460636       0.319328467483500      -0.489935976471673     
 -9.399453761744882E-002 -0.120237063821604       0.332142565567712     
  0.580396992631996       0.468870446299018      -2.853821823299636E-002
  2.628440833466779E-002  7.636564457322748E-002 -0.211034555118106     
  0.207933421077312       0.230764222125615       0.132748416999972     
  0.662440855662414       0.510423738299821      -0.399894211655866     
  0.737924923100524      -0.663269706835627       0.682219179596988     
 -0.435038054652132      -0.106535550135537      -0.523288699998271     
  -4.10414704971711       0.161678790150203      -0.180975665964597     
 -0.156983573474235      -4.004751643348639E-002 -0.175837367669775     
   1.32034380883086      -0.204220322015811       0.414897275298957     
  -1.14169793117985       0.904545242441681      -0.111748094151096     
 -0.442073874408219       -1.02949811317706       0.853459585295164     
 -0.785485523303629      -0.209441562121506       0.693851038641338     
  0.546884386372634       0.454093694768579      -0.503099004083753     
  0.124123093973735       -1.20086354462510       0.249303791868979     
  0.183774152658592      -0.831761246066936       0.474967532660650     
  0.202065187049328       0.342448966586566      -0.923129238461191     
   1.06621725995133       0.574604422945360      -0.656139649434295     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   23.7540242468867       -54.9390097620651       -20.9915813562262     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.66997857948714       -7.48047646735345       -8.63697851412446     
**************************************************
     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
--------------------------------------------------
  1.175413599016175E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.91615270018160      -9.905103236309160E-002 -4.965077226475483E-002
 -9.381547366286310E-013   7.80379104004972       0.101225027783038     
  3.732646903415896E-012  5.024453522859482E-012   7.88429966448763     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.19581279476892       7.588222004787498E-002   2.57400675608273     
   2.23783837780588       6.029173379866903E-002   6.54984971058151     
   6.31149638137882        3.93597624151597        2.59681248431918     
   2.25497439077010        4.00038081160703        6.65446964610897     
   2.32832700207038        4.02673122758253        2.59350022601290     
   6.11996944020875        3.93934368025815        6.41275298292660     
   2.55821990649577        7.72367752953581        2.59827756665441     
   6.22783253947139       5.548737964332316E-002   6.33575566923644     
   4.30152347849499        5.82843827670502       0.716528045011301     
  0.333467182297119        6.07700431407888        4.68447082064119     
  0.286004595719952        5.98876249248046       0.769580985059167     
   4.25435364180672        5.93588405739794        4.70236473349892     
   4.35083488094269        1.90367205480285       0.645919599401816     
  0.335675704553726        2.20215039114666        4.65877781103052     
  0.343211871704031        2.06857262973840       0.713171061567945     
   4.25383518241752        2.03220025675552        4.66832060286189     
   4.14412398467013        5.72116010877200        2.66158849945810     
  0.362265736545061        5.57366946139271        6.58441151991707     
  0.350186013170061        6.51624550225012        2.67398005185426     
   4.38327000124453        6.14877912671937        6.64576242197051     
   6.28228737564366        5.84405359906149       0.978320859440399     
   2.23706512206996        5.97575986086392        4.80469770064883     
   2.31096464304683        5.90261025556918       0.659007989383389     
   6.23518823327323        6.12851349527605        4.57705458676289     
  0.349636840376472        1.76440360818478        2.70128925886304     
   4.44085108815288        1.83200953773512        6.60278850406682     
   4.34377494399943        2.34742802077891        2.65578492840196     
  0.183914281976371        2.59330111308237        6.63991499533021     
   2.35651357744467        1.96234716864022       0.427695710147779     
   6.17530847328607        1.96783522100085        4.61419094766017     
   6.25816623146969        1.83570148073635       0.651429580727465     
   2.30990174017316        2.11159113570885        4.80764958252015     
  0.206185306188957       4.505680056021324E-002  0.137876018878105     
   4.05190145117430       4.996076072121167E-002   4.26712037443019     
  0.332984101662989        3.94517777657809       0.957388463576552     
   4.27201056107018        3.96759173331542        4.84631759105991     
   4.35252462996646        3.95383875750154       0.387672502515996     
  0.231527709391151        4.11265759731394        4.23754165552509     
  0.404120767213395       0.230733022592708        4.97279270345727     
   4.24778128842617        7.71698666658529       0.899051832079108     
==================================================
     Total energy (eV)
--------------------------------------------------
  -278.192411333504     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.337863959394107      -4.658310876371316E-004  7.485647328793761E-002
  0.528709767343319       1.449558357990502E-002  0.113057198007399     
 -0.563142839375436      -0.116345743702940      -4.836891911116449E-002
  0.193844136144158      -1.872393782231858E-002 -1.327449647677816E-002
 -1.761002569716684E-002 -0.471574254884024       0.322279410546365     
  0.697345136715139       0.147311292828152       0.760990385523519     
  -1.67706392487872       0.693350718028543       4.145839523172926E-002
  0.285876541347513       0.237915211427992       0.739191528542102     
  0.428632360941209       0.363201041761418      -0.487878136124863     
 -0.696443744633345      -7.333316392978399E-002 -0.470691151828984     
  0.465417930010497      -0.492618522884071       -1.13016374580373     
 -0.347773633551922      -0.207103516857539      -0.860485667317638     
  -1.04125114639537        1.50299042065087       0.327458623238820     
 -0.164633970838295       -1.45352511722060       0.126784128238569     
 -0.391751339061730       -1.42671745592719      -0.951777039569121     
 -0.645294897407471      -0.220757217848118       -1.37252098443240     
  3.626325748280494E-002 -0.364684980600118       0.847396334924058     
 -0.846937293490468       0.430719116898441       0.767399732542993     
  0.364976891656932      -0.642106744193893       0.434833819298486     
  4.090718672245355E-002  1.628231031785574E-002 -0.229841662491288     
 -0.442109738689146      -2.447539397298774E-002 -0.399938267026992     
   1.03463809070818      -0.456992639182496      -0.297867461797422     
 -0.396953059957826      -0.157691031690893       2.534062547905136E-002
  0.121978256351956      -0.387828900970163      -8.132115140991936E-002
  0.278285288384383       0.131454043879324      -0.466827425572025     
 -0.168675277106553      -0.568733352379488      -0.420833688857011     
 -0.628146862315018      -0.602486611732483      -0.245657328820021     
  0.243675843456511      -0.823856560615324      -0.506025176775950     
 -0.612997714327860       8.063379617263317E-002  0.680710489138349     
   1.47738470511851      -6.338429873898581E-002 -0.352733278562191     
   1.00828140635567       0.172389266201046       0.494175959217501     
 -0.617378156101292       0.434917589475691      -6.878394636883736E-002
  0.401077688860484       0.917025925280697       0.613690631380634     
   1.06153841525434       0.878940904279722       0.869163318388056     
  0.202888786228925        1.44795234280645       0.889177584735799     
 -3.912900733682818E-002  0.430531316825424       6.030067279295799E-002
 -7.513312065201376E-002  -1.38110242383650       7.370361438715788E-002
  0.242866528908434       0.434821643645681       1.453203751463940E-002
 -0.450265767095723      -0.216861838122338      -6.950238046200145E-002
  0.371740817713446        1.82968091357117       0.201838914596155     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.36093868896050       -4.01003022884654       -27.8260573410940     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   8.15239704992334       -7.06478249659547        9.04975996929694     
**************************************************
     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
--------------------------------------------------
  1.178300290824856E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.91103512175526      -9.579926172039384E-002 -5.108125173656498E-002
 -9.395841780548908E-013   7.80341868266352       9.874178193927824E-002
  3.730003086595373E-012  5.029313610450491E-012   7.89313496903941     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.18764932366608       6.392784907101906E-002   2.56556574612581     
   2.24180154482150       6.264107227085279E-002   6.55405431155698     
   6.31495077511429        3.94423050489758        2.61000045630820     
   2.27247275615123        4.00056304370904        6.66156756648707     
   2.32104009674432        4.02239600098414        2.58998612045021     
   6.13391767475773        3.93198286983880        6.42814844902715     
   2.54845183951584        7.71613864130032        2.59701373617661     
   6.22641841669221       3.457229965469490E-002   6.34470044101853     
   4.31228221446546        5.83364825766909       0.718755749436346     
  0.337367230414145        6.07733862485066        4.68274174109888     
  0.277289113550756        5.97220014647004       0.766733259941329     
   4.24425236799904        5.94635208262313        4.69352762782818     
   4.34452748408776        1.92364467354394       0.636678394531337     
  0.346767609171207        2.20471983388847        4.65811109272123     
  0.339703565358020        2.06858789236686       0.718899417149763     
   4.23939230652623        2.04016963601713        4.66985759663831     
   4.13108622534336        5.70033672203943        2.65954037862616     
  0.379836924286078        5.58752202895190        6.57767948061310     
  0.352105822885674        6.49584578288712        2.68664476771369     
   4.36632218271286        6.20056855011700        6.64093382879995     
   6.31619468807639        5.82661602752085       0.988442142818768     
   2.26079580643178        5.94406808332580        4.81763999002123     
   2.31783558088040        5.91307083325261       0.640794049586425     
   6.24967232206693        6.14615969712886        4.59667692640383     
  0.381828775350093        1.76848610066308        2.70682521760443     
   4.43040106841075        1.78425648111133        6.62009338377122     
   4.33803332958256        2.35029434770659        2.66895742348089     
  0.221184028362491        2.60340869888950        6.60976630773069     
   2.36406487184750        1.99958727897421       0.429963162462797     
   6.21668638856327        1.99513084997564        4.60870497225203     
   6.22851107498819        1.85016725927519       0.632094587121514     
   2.25585685997303        2.10287214622834        4.83787973326522     
  0.165119716164680       6.381191360679296E-002  0.175346156681791     
   4.00886211640811       6.973755019501303E-002   4.24821908333798     
  0.358316059370326        3.95705068650459       0.939015801317991     
   4.25325853328572        3.95385316916480        4.90093961899986     
   4.34292875450709        3.92042170777839       0.396358084474634     
  0.233817445682781        4.14563985440522        4.26283295145707     
  0.375743041711980       0.242109010516123        4.98185398273678     
   4.23649263866091        7.71236873596713       0.869583334104885     
==================================================
     Total energy (eV)
--------------------------------------------------
  -278.191009697406     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.387182439071588       0.155393591621832       9.584742023628826E-002
  0.413263818771952       1.578273983404533E-002  0.217864936115544     
 -0.581440651541803      -0.248031675040460      -1.149438898320004E-002
  0.148632999488396       6.022449319032725E-002  3.120268264033870E-002
  4.220520171687227E-004 -0.476564344878045       0.266628791589728     
  0.638902415538714       9.957495379003815E-002  0.682080344711756     
  -1.73156035613269       0.708673848500113      -0.276468928373518     
  0.257469448130179       0.472285981908185       0.723406216736269     
  0.217352243956540      -0.120807961179256      -0.805783071395233     
 -0.380922076072693       0.160189737660402      -0.312533581523354     
   1.24651178904687       3.788694594901892E-002  -1.19757189754684     
 -0.102872618501445      -0.388333540859550      -0.572458304445068     
  -1.23018901686962        1.03164694628021       0.613025867715539     
 -0.660185864295459       -1.23230261092583       0.159035852238849     
 -0.386177884595263       -1.26519487386597       -1.20617964337722     
 -0.266897284043324      -0.408777248917320       -1.08567131288473     
  0.198320527576314      -0.268417178127971       0.913601645510164     
 -0.927867006624101       0.475664464850707       0.944879450004797     
  0.387603404408389      -0.572242166465990       0.327957532117820     
  7.954048782695196E-002 -0.302995854747025      -0.210537596287517     
  -1.36390951827227      -4.279892300935615E-002 -0.438894634781707     
  0.550201316967477      -0.309160203091146      -0.374423090229289     
 -0.376752660443427      -0.170894887814205       9.729468073863512E-002
 -0.211611029541430      -0.446862258847584      -0.218939399477635     
  0.168229323828034       0.165795015010479      -0.501919842278538     
 -0.187278404511089      -0.419787994590208      -0.947165547756162     
 -0.586499446793536      -0.500110480796084      -0.303185656887708     
  2.770397886523380E-002 -0.820897362211574      -5.708317899785396E-002
 -0.841614250729993      -9.881766162733456E-002  0.679622358902322     
  0.415166690079456      -8.179493759019454E-002 -0.295182202836541     
   1.59459106368707       0.227614870487015       0.579516454319578     
  0.602111833588345       0.448063769161331      -0.134441311033051     
  0.614653828636229       0.657282053360605       0.552055350469561     
   1.33529304877563       0.667738641952371        1.02611243341264     
  7.966402875226579E-002   1.07522244590308       0.908478126105739     
  3.197112640670154E-002  0.782078311262852      -2.581370124762064E-002
  4.209857975369247E-002 -0.508555911242190       7.490114080212251E-003
  0.215690749288766      -0.126386715463107      -0.200681149741502     
 -0.228390858857424      -0.383522635754681      -0.121233925887840     
  0.410648634574126        1.94525634849368       0.466621555253193     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.42478955298674       -7.40899082932307       -30.2398884035746     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   9.38111555964108       -5.25555090942490        10.4218200695979     
**************************************************
     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
--------------------------------------------------
  1.178300290824856E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.90669812550330      -9.116402142137438E-002 -5.119029723543148E-002
 -9.363397771517867E-013   7.80384402858014       9.752851589196369E-002
  3.735068316238316E-012  5.030377518308085E-012   7.90087290602454     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.18152515998704       5.457195626020965E-002   2.55782172649120     
   2.24704338018094       6.574972683849080E-002   6.55789538964830     
   6.31812730555843        3.95295350188657        2.62404626103566     
   2.29182584101679        4.00106848719280        6.66922240018800     
   2.31461253348643        4.01710050757171        2.58790977748552     
   6.15125213810532        3.92533435154353        6.44567583336133     
   2.53418968179498        7.71269767624624        2.59630825275486     
   6.22733401015000       1.553900657525684E-002   6.35511055280577     
   4.32374473201866        5.84127850991155       0.721127312586791     
  0.340181686537670        6.07812951253739        4.68002877221230     
  0.271772669146654        5.95643557771765       0.762957367993865     
   4.23268280760059        5.95675968375028        4.68511596554961     
   4.33572427000689        1.94671828235864       0.629650786094675     
  0.357181984524445        2.20481323607583        4.65731423014653     
  0.334708749290152        2.06504088955566       0.720855797991129     
   4.22501189227577        2.04781841248076        4.66991411732346     
   4.12123340438367        5.67441635333996        2.67107456215723     
  0.381123962801880        5.60992738067593        6.58926030634085     
  0.360158094904520        6.46555523602676        2.70663384186502     
   4.35250097755941        6.24833669997915        6.63482628981701     
   6.33080537206787        5.81095770315180       0.997143224704672     
   2.29176442774708        5.91226103454486        4.82773703317303     
   2.31770551623637        5.91969009791395       0.624786453235169     
   6.26044045589148        6.15816631723295        4.61666210219273     
  0.411236791709211        1.77468863630880        2.70382831910280     
   4.42125148573920        1.72962196225916        6.62521046411958     
   4.32419550189237        2.34474031474558        2.67919074883684     
  0.257104384161837        2.60623834592511        6.57685439165565     
   2.36135844524951        2.03678368759819       0.443411993308891     
   6.27001933239652        2.02195693744003        4.60143256254134     
   6.22051493736924        1.86747213245791       0.622973950374471     
   2.21198749063542        2.10419274708942        4.86644095174552     
  0.132588969243557       9.194221656968002E-002  0.219119643982091     
   3.98357458615070       9.387949689687812E-002   4.24326745348387     
  0.384662218808763        3.98704854057965       0.933011318938551     
   4.23760874882385        3.95580044829088        4.95753339712464     
   4.33672406922730        3.88478768089598       0.405351909104877     
  0.240188313942497        4.17787561857760        4.28770714247646     
  0.342538865529502       0.248187293051553        4.98619707066008     
   4.23631108115597        7.73467268651736       0.848041561720833     
==================================================
     Total energy (eV)
--------------------------------------------------
  -278.145374122971     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.437289690147796       0.268480161271982       0.115545106786671     
  0.313688781014028      -1.831414128612441E-003  0.284176987017164     
 -0.581365593283869      -0.357996036315724       3.168501570777568E-002
  2.011596950269895E-002  0.182113833534251       8.618501912011807E-002
 -1.084802107391140E-002 -0.470110326507936       0.224844660095410     
  0.588580459234680       7.732528895915529E-002  0.595103706413454     
  -1.64361736543585       0.695088038762087      -0.482661658311876     
  0.239085547250175       0.646775303332743       0.741681249349604     
 -0.120856591438972      -0.235393577929515      -0.935174247955172     
 -6.358699777249477E-002  0.364030215384515       1.481019185634023E-002
   1.77531148537471       0.673508483493503       -1.16413575966723     
  0.287568225622293      -0.461178414556986      -0.224031650365602     
  -1.09768839634829       0.374986646511589       0.696045857636241     
  -1.24503510222111      -0.995697149409618       2.355352325022256E-002
 -0.284919528607053      -0.746268822752469       -1.30095390664543     
  9.683667309678699E-002 -0.416069947396449      -0.807090903271899     
  0.329980620633445      -9.478122512157815E-002  0.647216429934763     
 -0.896364665306883       0.471585563498530       0.907131459616717     
  0.349472516004844      -0.453280686367550       8.199464910627867E-002
  9.490287375313247E-002 -0.581672623478907      -5.952928823969395E-002
  -1.85989316310910      -3.161675859596471E-003 -0.455201384867211     
 -0.170990904828380      -0.129531473289484      -0.389971374736285     
 -0.243853422576651      -0.109059993476800       0.179016606095432     
 -0.439297875948582      -0.506854490661229      -0.368496441914746     
  0.122755917546939       0.168535560172875      -0.517976460108790     
 -0.222367564911639      -0.153497358194271       -1.02703006239691     
 -0.487849197697708      -0.351151848920453      -0.413539626780811     
 -0.178095194217633      -0.733799574053982       0.537944068334731     
 -0.874233847715047      -0.267560270545162       0.629435363297832     
 -0.717768472849391      -5.995044449442596E-002 -0.288840394317696     
   1.59285108931795       0.314325293053827       0.614396291649109     
   1.90358604975190       0.388458106031944      -0.189975565956019     
  0.753299378729647       0.325687644675986       0.453905399154398     
   1.40396384236035       0.380952461098104       0.987857138452206     
 -5.890890953247631E-002  0.211690305167523       0.832799722235051     
  0.152394313541806       0.766729204053467      -0.159053542616703     
  0.121853209404849       0.551578802439365      -8.460199599968966E-002
  0.175880525569563      -0.772290285220269      -0.378970310471464     
  6.824074773572851E-002 -0.409118805609476      -0.160640184565427     
  0.362872506171380        1.43897181006452       0.724953988420356     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   5.54899870683318       -9.10768730910659       -33.2483878988867     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   10.1686831342400       -4.35430275058596        11.0582881988690     
**************************************************
     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
--------------------------------------------------
  1.178300290824856E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93647094681412      -5.444644782208331E-002  0.145794019557666     
 -1.309524728855038E-012   7.92722212891032      -0.214209130068721     
  3.389445413523799E-012  3.833224399004364E-012   7.74284241819568     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.43119182356751       7.984571737447609E-002   2.54084278866805     
   2.48225743217151       0.180544736256058        6.34264183631772     
   6.09232840297507        4.03450104760914        2.61560459342748     
   2.30171743378768        4.10601092427000        6.30459967150051     
   2.18660654862485        4.09652665811319        2.50289483949381     
   6.21503813697689        4.11037139757750        6.54302518081401     
   2.47528039448805       0.273685229780756        2.54946082143658     
   6.47921478730944       3.419574070721385E-002   6.57576748833640     
   4.29626839305923        6.00182530281866       0.479726229253622     
  0.295085526579963        6.06585543075556        4.27909639078975     
  0.456317243031712        5.98926295706119       0.467490264667288     
   4.33188167715911        5.95681071854622        4.41631314680961     
   4.33883855806294        2.02142074524927       0.628113310752073     
  0.381218251925014        2.14762253432943        4.37840577565651     
  0.554339339510779        2.09597119441543       0.555430694348573     
   4.34150668748061        2.11272503095382        4.52949941461657     
   4.11188380699418        5.59138680890232        2.47478265097633     
   7.87644262957610        5.95396823611947        6.35858329868288     
  0.763438965556293        6.22299380738467        2.32868130703245     
   4.52787248940871        6.34596094448234        6.30053996121914     
   6.37676495600697        5.89233049826428       0.675479605267352     
   2.36940596007737        5.88016324035858        4.62493749220555     
   2.40818517859604        6.19985684574652       0.161867194427146     
   6.30173999987347        6.27997120955147        4.21370870456844     
  0.720519030371140        1.98077770221750        2.42472480778684     
   4.50714180590203        1.68871063777235        6.46954948819863     
   3.94683462776590        2.27713767932981        2.59571905350532     
  9.852900993495288E-002   2.22811844913190        6.28432719761457     
   2.35958607631018        1.87208844468696       0.251136013421244     
   6.39168768979285        1.69157162674694        4.45423472488159     
   6.33299203570072        2.26139036111409       0.890068931509329     
   2.27663647064325        2.28453737869155        4.67000089057217     
  0.256978911530863       0.140279310435420       0.589619333745229     
   4.15591635436152       0.103722008712795        4.45220530775288     
  0.490299080810182        4.12010153267151       0.590643322944823     
   4.50280346189470        4.09473900342809        4.57675859937023     
   3.94526097111764        3.96688881330005       0.147235804028397     
  8.397604744624936E-002   4.17027142920224        4.20728387353135     
  0.616935682405426       0.150468827195505        4.55854885006655     
   4.55370157370924      -2.362370720783741E-002  0.986127830024930     
==================================================
     Total energy (eV)
--------------------------------------------------
  -277.875968369161     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.121055861939860      -3.724075786719098E-002  0.405021487754630     
 -0.289172525191745      -0.923169431730521      -0.558571145315946     
  0.469187904218789       8.662961882134829E-004 -0.383022611115689     
 -0.866794913262428      -2.375961685411864E-002 -0.221815529842392     
  0.394335269057227       4.524582813555179E-002  0.175587084070472     
  0.414031945479629      -0.630285008085481       6.726960713223120E-003
 -0.188762474228769       -1.00737254215075       0.266362907815219     
 -0.313293057166904       0.585375401334309      -0.307019826070224     
  0.645568366112423      -0.516524005052584       0.588934088884907     
   1.34484681471483        1.34035182559475       0.260795522989334     
 -0.715137425100912        2.43018590519698       -1.39075953252410     
 -0.350161815488507        2.95076890524158      -0.703203368047400     
  0.165909263489373       0.195021923273590      -0.168064621315952     
  -1.00883103013190      -0.870539365943855       0.611752750876270     
  -3.74637216517345       0.285078368778360       -1.69887550442249     
  4.424049635439335E-002  -1.66302597165173       0.166195486534355     
  0.201217220621431       0.545978634179416      -0.762443170205038     
  0.949071166890716      -0.390667926617165       0.177908574339150     
 -0.331882981602283      -0.105833087251574       0.949582697972078     
  0.234077913124653      -0.499280566386713       0.489421919657392     
 -0.696659987005969      -0.492392757292018       0.798332343630401     
 -0.673776841413612      -0.217457909683898      -0.167552280680074     
 -0.698444207081031       0.129240159888741       2.222940829730252E-002
 -8.636786085813715E-002 -0.287133575828022      -0.521206760581847     
 -9.841652895953051E-002  0.298650800600710        1.12878199774806     
  0.347627473113601       0.577114991980539      -2.184682066202286E-002
  0.713703143496712       0.276660413254964      -0.719222757721330     
  0.293305468469241       0.347290827753735        1.17405102526261     
   1.44126293371078       0.106364407500706       0.428102659885775     
 -0.926108428939936       0.988853149714318      -0.782588428349440     
 -0.135588426502593      -0.106889608164204       0.118396375006289     
   1.38832004556908       0.279188822939796       4.298155235769876E-003
  0.137385503629934      -0.426356106088810      -0.390458980922057     
 -0.304118100754962      -0.291618012792792      -0.902820026469970     
  0.431081135770270       -1.40714923567466       4.651984660924571E-002
  0.473780403568545       -1.42366885774372       0.983789311959502     
   1.60076762014228       0.356720307476386        1.16717412616007     
 -6.925095002129832E-002  -1.35871673092236      -0.328492358944665     
  3.847588121745481E-002 -0.178369252320168       5.749953001961084E-003
 -0.345088640071360        1.11950528931950       5.306167715551931E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -27.2257974944506       -21.4536094158610        20.0733851478327     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.76088380433586        25.1826346252680       -8.54200523045742     
**************************************************
     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
--------------------------------------------------
  1.178300290824856E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.82225213787970      -8.066326461086089E-002 -3.614996216382899E-002
 -1.510440023540446E-012   7.90913058794000       0.100044146429432     
  3.598933586368256E-012  3.910646457780363E-012   7.82276892903846     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.28771645950894       0.161051802045761        2.63402205983614     
   2.44514046325071       0.139751520851683        6.45544423810940     
   6.34687757354487        3.99137487612935        2.57947888624061     
   2.24009769638683        4.13687978508956        6.50823241726175     
   2.32021821212703        3.98215631074305        2.69204998986242     
   6.21082031742142        4.02570920999351        6.26831579790083     
   2.33841370649622       8.122297947955566E-002   2.36851155823502     
   6.19100249935717       0.204745170278656        6.19766920692994     
   4.28545694025002        6.05281374627755       0.552158113209821     
  0.460299256867294        6.05786320819147        4.61866261745902     
  0.370651021244337        6.07406297043596       0.663744998412436     
   4.36397371599883        6.05222757519699        4.46321997500889     
   4.23920919955778        2.17269310400569       0.577459606626754     
  0.494427308464028        1.98288513599462        4.55659791449925     
  0.416254724958553        2.19943540689260       0.607889801579959     
   4.23224923024328        2.12224932131981        4.44549107019540     
   4.40860575986948        5.93894187829137        2.48651716202699     
  0.382705421173129        5.74052530371074        6.52940687423476     
  0.595543586459284        6.17018230461739        2.67931153789868     
   4.58388646919373        6.17696454495887        6.42438874242154     
   6.26832330526287        6.11100843371269       0.646050882101263     
   2.43163814471836        5.89603509199941        4.76148108596427     
   2.32749911458248        5.90047309682019       0.516610961558064     
   6.29993260472024        5.88692971411514        4.39155321133134     
  0.921735081598583        1.99944048329684        2.54072642611887     
   4.58708651181760        2.09472055500925        6.39100327028743     
   3.96241609292741        2.05753317862767        2.49349196677503     
  0.251078351894185        2.19483451686464        6.53981650238789     
   2.37997974703463        1.93289123569312       0.254118685525041     
   6.24967673294875        2.06516428747530        4.15668227965254     
   6.26909142688882        2.12359176545376       0.898784007349827     
   2.40099906145113        2.24640960930419        4.80095614212623     
  0.590303321548032       0.121590191886169       0.328033144471643     
   4.29279654342631       0.139611801485663        4.28897416472651     
  0.627949613671783        4.10226753328527       0.757911292647054     
   4.50985693868274        4.07263951659152        4.43182515665071     
   4.31093619715148        4.07554855543173       0.266772724488844     
  0.383417956215475        4.04132980271539        4.39551536838617     
  0.421285786236367       4.950206368131442E-002   4.69711023274069     
   4.10006847030453       0.202048102247573       0.502574359372039     
==================================================
     Total energy (eV)
--------------------------------------------------
  -277.888540518798     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.115732851610165      -0.569109085138392       -1.03259018948292     
 -0.117233523980383      -0.401755259933362      -0.249692372568271     
 -8.236170168298279E-002  0.626891822265552      -2.924915918939017E-002
  0.324520943219359      -0.441522571632201       0.168315469292944     
  0.114614512293651       0.990837499756015      -0.152489056873685     
  0.259202344955865       0.169726684641325       0.296326516931578     
  0.507694097045429      -0.416640898542888      -0.153729721432570     
  0.275879050306877      -0.349209810842934        1.04762169037509     
  0.659746502871325       0.221617937174064       3.624725265990558E-002
 -0.296310157485156       -1.38951778949410      -0.596291293813293     
  0.459687960899294       0.281786104147940      -0.352149842158895     
 -0.567102581301957      -0.360378169538325       0.377853084534076     
   1.41022249478415      -0.848033966906948      -0.839486736816316     
 -0.838558039624301        2.60763468603442      -0.706944397962505     
  0.364524905690898       -2.00360204673341       0.225239626012906     
   2.02089001474561      -0.195900042534114      -0.109135579997230     
 -0.657411205689615      -7.107307495790647E-003  0.279176879189722     
 -0.574327240787911       0.394780615178867       0.457557956454265     
 -0.126617890620657       0.312094921592759      -0.987421502434836     
 -0.376476260282534       0.144658924669378      -0.127559833957889     
  0.106090934056446       5.514693918894851E-002  0.275011826513171     
 -0.160069671168715       0.421217069586982      -0.354766212186269     
  0.807422451660743       0.566302487600737       7.183950360443497E-002
  0.792899093969165       0.883085822389995      -5.777742619077920E-002
  -1.24806471652257      -0.286283263082478       0.468478180196405     
  9.944266823228411E-002 -0.375726681763731       0.248321502779171     
  5.941803631439339E-002  0.561144747063864       6.015495205136029E-002
 -0.824733973822460       0.402728632948587       -1.13912248195515     
 -0.901723492659508        1.28186721197320       7.975870254107681E-002
  0.638809226680463      -0.564282252337194       0.400524518789697     
  8.460097339718241E-002 -0.169479957731977      -5.104928898037469E-003
 -0.883490667916812      -0.341829039049077       0.333691915548406     
 -0.773792676940436       3.151197952265462E-002  0.492663342152781     
 -0.159178845960969      -0.337538429179721       0.160444774359452     
 -0.744892319396206      -0.168079291437610       0.515770232930558     
 -0.575914692475879      -0.168698204643362      -8.301642923689637E-003
  9.525364248433621E-002  0.626379585178300       0.597791415713959     
  0.121783294384997      -0.245853780079243      -4.588148419201921E-002
  2.092624824655772E-002  0.440972925511512       5.774769237754954E-002
  0.803739827116470       -1.38058260953173       0.294992726461163     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   12.5768612694483        1.59416825564362        3.71238284994544     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   7.66891919289725       -7.00918653486595        2.77868479107028     
**************************************************
     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
--------------------------------------------------
  1.178300290824856E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.83043919649305      -7.047061501975495E-002 -4.231251869837020E-002
 -1.483813688755891E-012   7.90915740956770       0.110726274466907     
  3.561149712372161E-012  3.889912591453570E-012   7.82347698172465     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.29021255277974       0.180088891400181        2.62217128747977     
   2.43618473422426       0.151204341025777        6.44651287656360     
   6.35684117759661        4.01408598220767        2.59077293886131     
   2.25058256377718        4.14154625747097        6.49761416312393     
   2.30901911147541        3.99581253163923        2.69233903443556     
   6.22020022298588        4.02923007779889        6.26503275230194     
   2.33876209827464       9.102247830282116E-002   2.36964665276187     
   6.19646734920217       0.213949630142829        6.19681624901249     
   4.27635952888501        6.06286200996376       0.551773156119663     
  0.457392996499198        6.04296041511233        4.63251030726091     
  0.382813700200000        6.07012367888237       0.666438802175281     
   4.36773145933883        6.05848179156406        4.45617427545609     
   4.24364178668440        2.18569409605068       0.583225738072982     
  0.495470830501344        1.99012393507718        4.55832087099255     
  0.411718596769432        2.20265488411769       0.614783833447277     
   4.25575052195463        2.11724116379848        4.43556137142737     
   4.39875094815231        5.96031021408179        2.52608468755988     
  0.391356666531751        5.74858314274635        6.52185299850688     
  0.635892863641553        6.13962422475749        2.67433645920437     
   4.59965233550892        6.17689137380651        6.42424415181695     
   6.30612972111008        6.13782590478346       0.585911507056921     
   2.44206507866107        5.89493008475015        4.73480813473432     
   2.33156198633191        5.91217302687778       0.532101256857900     
   6.31235874550699        5.89897745034859        4.39198783384806     
  0.920921066053585        2.01432746857885        2.56523570238872     
   4.59370061950772        2.07961579677047        6.39202390479209     
   3.99950093795444        2.11072820136577        2.47294914287981     
  0.230875040609024        2.16111297466292        6.53937954826952     
   2.36183691989038        1.92073729922966       0.288245875967865     
   6.23552851452141        2.04733680770524        4.13526474416358     
   6.33061830744020        2.10477983364818       0.897324310615596     
   2.39887407546588        2.28252863714542        4.81312996115146     
  0.587329249893283       0.117044673065291       0.335780820948007     
   4.31316995748328       0.102277331283063        4.26141013165211     
  0.646295760777923        4.08261987258555       0.728456292225522     
   4.54595060628028        4.06810650997682        4.44968958251305     
   4.34552129002122        4.12162121928566       0.312886117654975     
  0.403150548903855        3.99116927561381        4.44676544018911     
  0.398792761794647       3.525081404795039E-002   4.70347439911338     
   4.07683820189038       0.198093439220622       0.483324167393402     
==================================================
     Total energy (eV)
--------------------------------------------------
  -277.842526154578     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -6.408267609427208E-002 -0.727424665215725       -1.04521753689759     
 -9.986586075520772E-002 -0.325905182067993      -0.205906180206877     
 -0.174790428268523       0.514026249830594      -7.808826722175982E-002
  0.426771556615122      -0.423933778476212       0.242478775018928     
  0.275421288985538       0.960181108287285      -9.544027722329454E-002
  0.221165338962788       0.201906446083237       0.410192781677553     
  0.530531879592179      -0.384832135411148      -0.188165600263154     
  0.271017584666522      -0.468480882564453        1.06254349930734     
   1.17725654735462       0.421048368836226       0.327934597097041     
 -9.319372328062188E-002  -1.11234597978723       -1.01049779915904     
  0.410241591375789       0.411901439086247      -0.377663604674967     
 -0.385511800822613      -0.705453499426740       0.931429672616711     
   1.31664594274744      -0.867451273767804       -1.29696612133903     
 -0.868247531590444        1.98025862167512      -0.505025118930474     
  0.721179793180039       -2.26616727914231       8.710123026555136E-002
   1.27722275390065      -0.159480635026548       2.081177244978912E-002
 -0.519790065134750      -4.141675812605587E-002 -0.743126196208292     
 -0.479588798013838       0.280991160468866       0.674318635059300     
 -0.331311474142457       0.219465244163200      -0.696752207356541     
 -0.543439941824986       0.107865460331247      -8.824471221504750E-002
 -0.343044158226905       9.303217692072759E-003  0.500807417796862     
 -0.324099489788030       0.342772928601599      -0.188111994741397     
  0.670995546162891       0.435540732185696      -5.176416861460754E-003
  0.812537170617855       0.740592448750427      -0.129928453243939     
  -1.21146619778843      -0.313604815195678       0.244345456800676     
  3.634547990534766E-002 -0.191763477685819       0.260628516983526     
 -7.073255584333388E-002  0.332838496097566       0.532984267972222     
 -0.736375080364956       0.407669014519607      -0.977728980423754     
 -0.461652326484235        1.36921433585086      -6.346693906453149E-003
  0.991757181619545      -0.392950466511103       0.455833513472090     
 -0.671898616959942       1.963566799803377E-002  6.036461259075974E-002
 -0.389725466555668      -0.600905682761995       0.158851572621715     
 -0.691063193986377       2.646781312286414E-002  0.525223769943197     
 -0.278115545416729       0.410514656564269       0.149730076580345     
 -0.720372931678378       0.123229671817709       0.546409644857652     
 -0.664167137776450      -9.959213701275670E-002 -3.927961586058265E-002
  9.441465111948195E-002 -0.147413001738790       0.407739749956637     
 -0.107759535882670       0.368788612294039      -0.219579052826329     
  0.122587580859923       0.636659659444251      -0.112056299074917     
  0.876840074469710       -1.08754920245488       0.411853226277783     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   10.1810641604021        2.68332608333029        5.90093355538691     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.85777352502276       -6.53869074388506        1.78678897445948     
**************************************************
     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
--------------------------------------------------
  1.180210212134769E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.82889041339971      -0.127902434290352       1.241111754643410E-002
 -1.711023533666030E-012   7.78348320147228      -0.104129168261609     
  3.879169349529431E-012  4.364723971848288E-012   7.93417865897116     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.12875819224674       8.887270174175003E-002   2.62927395745973     
   2.48866552435260       0.139616578394906        6.44348160766706     
   6.15925608723260        3.83271248715090        2.34160097915448     
   2.43694728671446        4.10522044370014        6.37910783022735     
   2.30361084587581        3.99889860403750        2.44004546753666     
   6.25344933830927        4.18225856087242        6.37256393903810     
   2.28163483452070       0.258095032972087        2.46455444371182     
   6.36217978639716       0.215273757048119        6.28777328914141     
   4.36372368651958        6.11612192482457       0.400251069551691     
  0.350615850349099        6.00541002575575        4.42356332369855     
  0.400107840481846        6.03429040739751       0.471766519786121     
   4.36933587389608        5.96324398291637        4.33853993295210     
   4.27198927646923        2.17081287839235       0.374637893784162     
  0.509287371189260        2.10568856817845        4.46328133013856     
  0.309480851592527        2.13192770901440       0.534830906806291     
   4.27454068879524        2.08329101636866        4.37966738609766     
   4.78907527796946        5.77292721331008        2.46044230037963     
  0.680045971381778        5.69580003739290        6.38510250910163     
  0.374795460094822        6.26781600744568        2.38291395345535     
   4.47448359628345        6.17051517081760        6.38350269854077     
   6.30362510622873        6.25829104783113       0.324567309994213     
   2.37566499393241        5.86884305282307        4.35672962987594     
   2.40685056151971        5.54571404151647       0.502454997020008     
   6.28442431767099        6.22688681484293        4.44367299226955     
  0.390000385843854        1.84952515303920        2.46992662598459     
   4.40769706519724        2.04808325017849        6.31728480228658     
   4.24439727030992        2.23325102359508        2.40297193896475     
  0.324253551288390        2.50742590903944        6.41467702012027     
   2.23047837153309        2.37628627915747       0.537331231084687     
   6.38215747842117        1.68866914938769        4.41784348919953     
   6.29688260139327        1.60665465615207       0.490815660627100     
   2.37155268220039        2.33694485980706        4.45420680108399     
  0.601901184850469       0.111754390096309       0.121758062048165     
   4.05801677497568       8.757028935294478E-002   4.27909297519333     
  3.923633162205649E-002   4.13919823225177       0.640086001599613     
   4.75341529905675        4.08479526468722        4.51351147026135     
   4.61950467345518        4.16576459687013       0.260819281723964     
  0.188647261577516        3.99000741849762        4.00917042903440     
  0.749097142534259       0.139965638761411        4.63379756547066     
   3.96028912939119       0.226979890959024       0.587454833470929     
==================================================
     Total energy (eV)
--------------------------------------------------
  -277.838016660593     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.529584545232575       1.376230625792354E-002  -1.01300471462673     
 -0.139924520646140      -0.155200503381782      -0.278255042335018     
  0.350163796770239       9.327793369538418E-004  0.481628707916206     
  0.235676627172411      -0.332150780852048       0.236181100484066     
 -0.147264071683327       0.461980057145308      -6.191532007896145E-003
  0.762689661073959      -0.445550406027952       0.245558394694738     
 -6.597647275160766E-002 -0.409187760399389       1.463032682205531E-003
  1.412222863446604E-002 -9.354325515473472E-002   1.11023030216013     
  0.162130428890935       -1.95108343898651       0.835076972006355     
   1.84592556918665      -0.736724356273783      -0.987128067445348     
  0.340729337978953      -0.431934053020549       -1.04671411703576     
 -0.466722760496233       5.580582537610539E-002  0.773842495209482     
  0.212726891508765      -0.535375973205887       0.812409354012520     
  -2.91184803193399       0.196034680477938      -9.386060015158434E-002
   1.10674017987310       7.720678867463326E-002  -1.90869391952421     
   2.22838318310630       0.252932049832406       0.284526381154891     
  -1.76680695557387       0.680032137883706       -1.26965687755646     
  -1.12028389836832       0.538616905459284      -0.212360500673195     
 -2.960353087326741E-002  0.337408785788574       0.649714658224696     
 -0.917200227895698       0.257882878819735      -0.608557820181390     
  0.250620295992082       0.337373259289395      -0.235664373339716     
  0.278059413843921      -0.960896035699231      -0.306057945696379     
 -0.276024785722693        1.25176946169772       0.264396796397428     
  0.603687468424311       9.817485104932863E-002  0.600072784996555     
  0.224457196618495      -0.288811356322079       0.275471233750242     
 -0.216878571057988      -0.279268242779138       0.872253502896836     
 -8.990505780947662E-002  1.147647494933819E-002 -0.285953715790148     
  0.230356015705438      -0.399655251275566      -2.352422528978953E-002
   1.06513075077310       0.196255874112797      -0.474128576929361     
 -0.943135323062906       0.546192034671192      -0.241940467970280     
  -1.52705589541663       0.749650927747910       0.151643322073076     
  0.701605856352379       0.482393903065482       1.827739063658231E-002
  0.572870818556152        1.02724411607626       0.364919010118658     
 -1.662317768865668E-002   1.06623904044447      -0.185661074027085     
  6.349061920191493E-002 -0.885381095684742       0.175899423671573     
  -1.03513579380367       -1.29349087453251      -0.202158833434855     
 -7.983300295287694E-003 -0.853660586222248       3.514639994228162E-002
  0.220370444603089        1.16600083756686       0.530958085305384     
 -0.196883157734897       0.533174086945359       0.507861159245303     
 -0.117890975738523      -0.286646966315958       0.142823334470768     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   7.14004215571070        3.77522838704854       -7.02210398567862     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   10.9762790539060        6.74771659667606       -3.36256032174743     
**************************************************
     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
--------------------------------------------------
  1.180210212134769E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.83187844113363      -0.126325719780694       8.851521397093288E-003
 -1.684768800341021E-012   7.77835693865382      -0.111052123151112     
  3.892625531109692E-012  4.399368334533275E-012   7.93370884139513     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.11366551232894       8.189422420482932E-002   2.62300904848809     
   2.49216761725517       0.139489789241581        6.45244399536745     
   6.17246281047973        3.83189016270021        2.35327988790206     
   2.42967681370443        4.11130978462333        6.38406472129140     
   2.30274416109898        4.00187397537575        2.43871765109811     
   6.24350663143210        4.19524732820062        6.35976247605135     
   2.28876746838704       0.255207873299854        2.44559570383138     
   6.35560651425405       0.208767446956801        6.27086176668298     
   4.35241034045652        6.09848071402420       0.393116916709523     
  0.343909816201083        5.99384201389582        4.40277301688226     
  0.408629698640515        6.03452703334695       0.470536807180175     
   4.38010018411913        5.95009369264507        4.32172659558050     
   4.26625690476591        2.18852748908489       0.366806145736165     
  0.510071106576295        2.12198851943578        4.45923359145963     
  0.316584473252015        2.13188015822691       0.532238382288353     
   4.27948238595893        2.08566520269912        4.37604773312783     
   4.82582831841135        5.81751991302928        2.45608097019573     
  0.677451242735966        5.72323837650981        6.36623086909872     
  0.385378780405836        6.24141718252063        2.37000444987758     
   4.45652853693123        6.16905632518711        6.35130494709824     
   6.30686227311092        6.26147845347543       0.257337053276468     
   2.37246683638473        5.87565817916023        4.35850440240778     
   2.44028852510060        5.57948248017231       0.494108965782970     
   6.28514611053394        6.22686727092963        4.41602869144481     
  0.399307831655025        1.86220726251133        2.49761464671453     
   4.38065861912944        2.02987947697196        6.32847971008152     
   4.25325502681088        2.25383812405998        2.38778563411120     
  0.293728931552568        2.48627209249259        6.40480350217690     
   2.21330855336387        2.40443218945518       0.575002920777861     
   6.36632134530357        1.70030569972611        4.41414804578648     
   6.30517752712348        1.59606570083733       0.458864028483192     
   2.36337896572214        2.35817376589107        4.47696058297691     
  0.626798016656065       8.339247200426696E-002  0.166681364378944     
   4.07705191278756       0.113470069619647        4.27773324948938     
  5.050101208180248E-002   4.13904186524252       0.624284474281968     
   4.72121587824841        4.05310904171735        4.48835556471717     
   4.60980481763415        4.19188456363516       0.255821440263419     
  0.183247224365102        4.00129932774340        4.01250693394508     
  0.724680868684137       0.110765270409995        4.64267537345555     
   3.93520177891447       0.224911427703516       0.574235040170405     
==================================================
     Total energy (eV)
--------------------------------------------------
  -277.797211186404     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.715202186306236       0.343461252173211       -1.05948272209678     
 -0.188119318710237      -0.217196334139688      -0.475916565324723     
  0.306052607180818       2.361727802323331E-002  0.303265419812721     
  0.174563843733961      -0.262675041023751       0.158525959653924     
 -0.136459602167925       0.511327158995171       0.105698163295887     
  0.761513546663974      -0.457894749457121       0.253107982909584     
 -9.704876299416944E-002 -0.361815013499303       0.172179138507523     
  2.214203193135997E-002 -5.088315842651918E-002   1.11128022298049     
  0.722562293281628       -1.06976672052112       0.511175760198939     
   2.03463206092479      -0.573079070097456      -0.746033530200360     
  5.037822706863165E-002 -0.700545243885432       -1.34448747451092     
 -0.961168409204234       0.459298446020385       0.962451897962680     
  0.250354242492801      -0.886425982728447       0.985437710739769     
  -3.12528110893021      -0.442629855885166       6.261188830689711E-002
  0.633824318228376      -3.753180644836815E-002  -1.64857480824251     
   1.84100452416303       0.250334602037473       0.317471868966240     
  -1.82945615368260       0.229511012518789       -1.63202799714554     
  -1.05236948481371       0.306309392902801      -0.172290737530675     
 -7.826482273536416E-002  0.347864040970696       0.883955057063974     
 -0.889092510698078       0.147519440430587      -0.255219168671480     
  0.367362171548678       0.236216753958521      -7.628476473561759E-002
  0.454334194842171      -0.984105201718811      -0.403888001767618     
 -0.890250534149916       0.933518757100754       0.390537967379682     
  0.594587130215521      -7.882060925234040E-002  0.698212668081097     
  0.164260691553954      -0.273940102234955      -0.305667238397517     
 -0.189737124669468      -0.161242660357946       0.516376569035654     
 -0.113034713002084      -5.306580434311434E-002 -9.979725350058409E-002
  0.368939748611765      -0.305571157647754       0.243659727345968     
   1.37925901629497       0.106281035569731      -0.668219921132674     
 -0.789659603866946       0.577693901792874      -0.325821491757312     
  -1.48643523514422       0.848091892039018       0.293906856944490     
   1.00555805115885       0.367464754684347      -5.317954011395858E-002
  0.610259769209844        1.69349445122184       0.256675986999813     
 -9.159742285714299E-002  0.453575524754858      -0.204785623292087     
 -3.625250011201203E-002 -0.943838862184414       0.202791007963330     
 -0.759332496237909      -0.746129326070517      -8.992766193950907E-002
  0.127903329604399       -1.42292943786719       2.947618462938963E-002
  0.201727921748640        1.00860278608778       0.506778220896369     
 -0.118293168924807        1.23793948662921       0.406079833942555     
  4.620768348793709E-002 -4.830199738386692E-002  0.189827657768583     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   5.94220813152468        11.0989566759940       -4.83725334832759     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   14.7096700904996        10.2821935232263       -3.69382453707042     
**************************************************
     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
--------------------------------------------------
  1.180210212134769E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.83484666191273      -0.122797485318686       4.660489508708594E-003
 -1.666631510023542E-012   7.77402911715244      -0.116117482562046     
  3.902211752537086E-012  4.424430198424708E-012   7.93325442112604     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.10167952089423       7.694674871838690E-002   2.61400585788919     
   2.49571957367757       0.139804321907634        6.46198020525147     
   6.18769200540510        3.83499860798641        2.36530178095467     
   2.42319698239248        4.11646777621951        6.39068888860087     
   2.30047270774656        4.00743885270070        2.43820846522980     
   6.23680697770442        4.21007056051706        6.34848054946792     
   2.29452766830045       0.251965315147881        2.42681887461497     
   6.34905560544310       0.204359818262947        6.25685069842229     
   4.34173813386649        6.08023429118716       0.388815221411608     
  0.341356576961890        5.98218296778916        4.37994379719467     
  0.417213350954914        6.03406889406800       0.467980918581080     
   4.38911615557202        5.94034177062741        4.30796916217942     
   4.26090889419395        2.20634663864462       0.360032431820298     
  0.504041873989648        2.13935500204799        4.45482629792774     
  0.325804724189875        2.13143109315548       0.526326643837317     
   4.28969209502234        2.09053266109017        4.37344061412486     
   4.83398336314274        5.86417526237445        2.42729460648794     
  0.659694731148204        5.75922688256983        6.34736387451543     
  0.396858842944696        6.22027220578333        2.37026936179472     
   4.42660286633848        6.17225983325825        6.31599339450650     
   6.31529927219074        6.27231800971532       0.192966792374884     
   2.37480176477549        5.86989331614308        4.35673096815565     
   2.46439383850610        5.63057848575961       0.492558416556372     
   6.29446066399866        6.23169137531796        4.39813153469237     
  0.410126964295357        1.87315377520053        2.52102746000720     
   4.35222716711283        2.00837423661050        6.35365414483815     
   4.26199724887795        2.27651818269933        2.37163138178981     
  0.269705250944352        2.46459161687769        6.39936265525299     
   2.21986603268973        2.43350469667467       0.600573446244518     
   6.34032487246692        1.72261263729797        4.40682414454885     
   6.28700165627265        1.59696840386165       0.431121183034021     
   2.37149396901286        2.38660932603007        4.49552676471947     
  0.661168649378653       8.031545491597737E-002  0.217563806991775     
   4.09445428164427       0.144604455645377        4.27360750717945     
  6.071768046049464E-002   4.12358810452192       0.614059767108352     
   4.67475147537179        4.01355889566358        4.46144503984423     
   4.59850860682220        4.19763924646414       0.252049905846201     
  0.181191555235864        4.02499781763384        4.02709858468207     
  0.697151767412778       0.100896917415851        4.65764393397451     
   3.90904881505478       0.221791531118134       0.562310370201442     
==================================================
     Total energy (eV)
--------------------------------------------------
  -277.955546908619     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.906352217033804       0.668944271149770       -1.08957500970830     
 -0.297078166963956      -0.255970579645835      -0.657823275004544     
  0.230058617940857       6.953276609255138E-002  0.147137425585279     
  5.729227946545919E-002 -0.134440533880523       7.446632649439339E-002
 -0.106040313928542       0.554041131669435       0.219263089827079     
  0.745124056543290      -0.455787504244712       0.233739727761159     
 -0.117447948475998      -0.326366069499598       0.322186354799900     
  5.115291076790198E-002  1.841747767086450E-002   1.09986806568750     
   1.38742051506424      -0.123738245976896       0.181310019412235     
   2.22754638779010      -0.103784931120647      -0.427568816094990     
 -0.258897443734766      -0.776975577935975       -1.52079160477300     
  -1.30368352062509       0.680090936888789       0.840820054968423     
  0.342374800318698       -1.30590430074573        1.24749722317402     
  -2.81071673514109      -0.794497321739494       0.271563255447932     
  9.321934318905958E-002 -0.184159043324612       -1.38640145029729     
   1.35594249821552       0.100605140481299       0.404413306146154     
  -1.80737110372271      -0.251044588014175       -1.51842309320495     
 -0.871220490225682       4.050438341510012E-002 -2.331981652203091E-002
 -0.135309365341368       0.320297724781655       0.791799838724443     
 -0.767167646829448      -8.303927920899061E-003  0.114879984977446     
  0.331253318543412       4.778775336073337E-002  0.100465144798427     
  0.478256338016578      -0.897929591252266      -0.465479538160754     
  -1.47723522768197       0.450597246902447       0.460285811406800     
  0.385770942379719      -0.287503661218612       0.650044385508610     
  9.524233829757973E-002 -0.196748276759609      -0.811769582679344     
 -0.162615336403387      -3.563377839868068E-002 -7.477192269870159E-002
 -0.116167836202905      -0.115374119762980       0.102175556936125     
  0.453999217234105      -0.225720600181036       0.407834166830722     
   1.31259928792736      -9.959348138050855E-003 -0.841468317686350     
 -0.523532555640523       0.572080291626904      -0.370143210537468     
  -1.01185509250979       0.925412327582956       0.434092675297585     
  0.739207822251899       0.211644908978808      -0.120583952995134     
  0.541057031424247        1.92081471353938       0.192352461515372     
 -0.161211676738511      -0.152229340631387      -0.207316487725688     
 -6.689738535193500E-002 -0.654455865248350       0.197596535490212     
 -0.333056108520301       9.880904052490316E-002  6.949441863499618E-002
  0.256631012510690       -1.66193400579172      -3.217437956059238E-002
  0.126910583118548       0.664169668821448       0.448349969615697     
 -3.537686237368987E-002   1.49692126475500       0.290379921308337     
  0.241260138374765       0.129025973776931       0.244055329261955     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   3.39303570901530        16.6097338164119       -7.20554662796101     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   16.5490377139608        13.0578619162450       -3.97405790367002     
**************************************************
     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
--------------------------------------------------
  1.180210212134769E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95533300924430       8.471824073872689E-003  0.151677553636853     
 -1.787849115137198E-012   7.78964101577198      -2.459341952847912E-002
  3.320615921074207E-012  3.309441811769933E-012   7.71702098080435     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.08840838857286       0.314427715239656        2.48056148512456     
   2.36491520927899       0.666784231751148        6.23616826984691     
   6.23642608531794        4.51864719890705        2.45487991818606     
   2.39923709158922        4.53303160321370        6.04115368180290     
   2.22484338369548        4.45422691021987        2.24914929848061     
   6.47596453856733        4.14004415512724        6.05619809411403     
   2.07521799922508       0.332109616981647        2.44016197648695     
   6.44911232978104       0.350097970023683        6.27441766709494     
   4.24241673412748        6.25989213090172       0.405707003755170     
  0.266749998565123        6.34903110445945        4.24999422454254     
  0.267864463314505        6.27369587891273       0.344725022875807     
   4.30724318226026        6.21205043044508        4.34706470285900     
   4.29625029871747        2.29208793690755       0.539228390523494     
  0.358478669419047        2.52442565592683        4.27029441243691     
  0.316950942543626        2.32744983971545       0.476884750069063     
   4.29324357668105        2.32451271265493        4.41725848158082     
   4.41054287341712        6.09888097232822        2.28060871519251     
  0.404157257578967        6.03015438304660        6.12755121562990     
  0.136831748978098        6.57904454878580        2.35117134547130     
   4.01209705359224        6.55629914964858        6.23072065569723     
   6.26240794239488        6.44151458560650       0.260282226951508     
   2.21417512479866        5.98989186508973        4.20683095481183     
   2.28344679012794        5.96098030196497       0.523306240532556     
   6.24974465100832        6.29077055238805        4.44488650275932     
  0.343081028486005        2.12167728065044        2.36953064673303     
   4.44360120433851        1.93428569683396        6.30227976157155     
   4.32219562797183        2.76607696203463        2.47876015763453     
  0.304384267258150        2.53018733003881        6.26886106831987     
   2.23600950589000        2.56899093453162       0.401950431741121     
   6.29477506850658        2.28606280729205        4.22128238373121     
   6.32983443798730        2.07540678892799       0.604150026289726     
   2.32143324430959        2.66094044932584        4.54611534817954     
  0.689319089574496       0.341804604703020       0.226199128666153     
   3.91038827291494       0.294954836527575        4.03522101523222     
  2.657224636407204E-002   4.38519498509243       0.554886610274863     
   4.51687037632226        4.28559898829776        4.76784391594374     
   4.41463103536149        4.24559376837174        7.78188684444488     
  8.173459011769171E-002   4.38485403105717        3.95910556905442     
  0.515091356782130       0.539179406023390        4.56387377257296     
   4.10185217423273       0.404504060208138       0.944252374436411     
==================================================
     Total energy (eV)
--------------------------------------------------
  -277.718133179740     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.121313010635281       0.859129916225393      -8.601127820454239E-002
 -0.279687362575082      -0.430202477865862      -0.149942269065638     
 -0.173340730103740       -1.21957404044574      -0.472040434591111     
 -0.267269620334237      -0.760516165295770        1.79603473679605     
  0.197255176101147       -1.31332313758034       0.539044862650497     
 -0.629229854183819       0.785693782530038        1.84564178420714     
  0.504811948934505       0.253437312119405      -0.242171884199721     
 -0.186343876268140       0.671624528810584       0.141353458150028     
  0.476111461778633      -0.682397819755500      -0.616401285837279     
  0.843274003377934      -0.441353449001636       0.186270195884730     
  0.522716453449935      -0.360053464281058       0.238682350441028     
  -1.73771240833979       0.394719161374826      -0.740380719385983     
  8.008229306197459E-002   1.52389393240576      -0.173772716024753     
 -0.143806438152603       -2.62691340784544       0.299001177109393     
 -0.226954485814171       0.876246858192193      -0.746023813972102     
  3.067222656505079E-002  0.730688268842706       -1.40371594683519     
  1.265716528292106E-002 -0.888593543529018        1.69653413963331     
 -0.244163883610709      -5.613733385726461E-002  0.584200271066675     
 -0.173346864936073      -9.826364343726535E-002  -1.10616694629311     
  0.318275360126075       0.332046163788798       0.289500671780727     
 -0.301513724827737       0.254924318094775       0.293887881167038     
  0.975903495388791       0.559365851818056      -0.931664430294849     
 -0.384815808363186       0.717545279693011      -0.256525607863433     
 -0.175115404134007       0.773144777468669       0.157247532953004     
  0.372730407237695       1.665758796162305E-002  0.229573157610280     
  0.229211404364071      -0.185723196170560       0.486006333462994     
 -0.502179361847419      -0.131753817453184      -0.300617067245541     
 -0.162841778356062       0.229403431655859      -0.843672531973117     
   1.30190529431682      -3.632862155134297E-003  0.124642636268339     
  0.186046563540443      -0.505417862067506       0.434002397601962     
 -0.803021621067610      -0.268043299742479      -4.736448141718087E-002
  7.343759138867097E-002 -0.397252747187944      -0.698169473597768     
 -0.638087593409953        1.29657123371145       0.110317794389488     
  0.905011458441924        1.43392638455385       0.312179877500988     
  5.022084088209840E-002  -1.62403906172794       0.466524192464040     
 -0.429697805634893      -0.168207421258431      -0.815834295063972     
  0.313696448190161       0.366334987115682       0.364193005669291     
  0.320835570457643       0.553904041481071      -0.168622091435352     
 -8.456626920284850E-002 -0.592396117867809      -0.193080096538342     
 -0.290545482960607       0.126354577303431      -0.605221724382057     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   2.77497272887375        12.7468278039442        65.5125223137018     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.67993825834203       -12.6041591114185       -15.2756018771603     
**************************************************
     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
--------------------------------------------------
  1.180210212134769E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95743631135687       9.250118780502864E-003  0.163423169604562     
 -1.790305115822780E-012   7.79210502045636      -2.938852303751172E-002
  3.320047608279220E-012  3.321014587706367E-012   7.72065253874431     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.10006523483715       0.325129554906786        2.48855153219060     
   2.36648841137372       0.655483894806546        6.24307035309904     
   6.25962373941630        4.52073926494210        2.48062779855826     
   2.39122295619611        4.53116632667322        6.04981925008654     
   2.22459364416949        4.45136193920191        2.25567144252723     
   6.47791164262382        4.14279479563533        6.05734862681163     
   2.07607816471408       0.342768119677231        2.43169772777251     
   6.44276651898351       0.346353397787327        6.28044797883300     
   4.24075357104297        6.25755319495909       0.427713242788682     
  0.258497351405211        6.35968322562425        4.23853788846680     
  0.268598702205478        6.27665300903696       0.328971031887975     
   4.31040787940404        6.21472167250238        4.34599224789913     
   4.30649846291557        2.29912805158761       0.549066610686799     
  0.350518817103709        2.52733353487910        4.26858383876359     
  0.325249115541427        2.33774214110208       0.463732181701819     
   4.28376704412025        2.32919287577757        4.43345422903467     
   4.43893115100734        6.08992402940474        2.31162423770485     
  0.392715851023572        6.01842610366224        6.13894566645913     
  0.170596310982894        6.58210364471985        2.34009452604661     
   4.04267963849504        6.59035983255812        6.20736997901039     
   6.26451458405800        6.43257990444327       0.252823649329065     
   2.21707694969399        5.96996677686031        4.18206513770037     
   2.25273444941654        5.98698237470680       0.487588368688889     
   6.31904182440416        6.29875846521868        4.45595944549032     
  0.290418862122437        2.12597239633486        2.40775443076364     
   4.46086011306883        1.87871428435175        6.30708380252635     
   4.33276162968488        2.78212367421377        2.52363295279568     
  0.287603058243238        2.51362165200877        6.25077480043338     
   2.26798346028103        2.59476624948387       0.394745406263514     
   6.26674022724816        2.31774412420468        4.19326341215642     
   6.35569822737828        2.05491509788871       0.662796448954809     
   2.32866453352699        2.64286235257947        4.60316505501565     
  0.700397537869437       0.326365319293977       0.180757631822584     
   3.93766505021231       0.302881465936009        4.02104995877627     
   7.94990283522720        4.38177656554265       0.700844144898975     
   4.49453956760160        4.27588097021176        4.77803649651250     
   4.42745687801217        4.24977914732841       7.835564332033658E-002
  8.290504665164282E-002   4.43375540807587        3.96097683132371     
  0.488056839601709       0.537091072239933        4.49715194180219     
   4.11663994433838       0.413131043815392       0.958979712305425     
==================================================
     Total energy (eV)
--------------------------------------------------
  -277.565653556267     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.169448752345353       0.809400962019299      -4.340975620548688E-002
 -0.233577748456061      -0.431566812090733      -0.290040734993335     
 -0.244904183654579       -1.32702986981961      -0.593260735320153     
 -0.224769610063610      -0.549235087869674        1.76015851219922     
  0.196042618517166       -1.12294706356271       0.267188616538541     
 -0.675042632681629       0.841871815937134        1.88281640311737     
  0.488478121190866       0.310221545303667      -0.262688612402124     
 -0.155281104729950       0.632481862866608       0.243732627565526     
  0.517001563567823      -0.440593990135010       -1.07784898758911     
   1.80241629761916      -0.292942796209871       0.458112437426505     
  0.265525133003379      -0.644163766128715       0.471532126908700     
  -1.21241449543576       0.270934051825524      -0.746665016893769     
  0.252259831410632        1.41208046338007      -7.596845295693876E-002
 -0.115542502397021       -2.06944163442548       0.447023022032212     
 -0.217330804130885       0.674980850016446      -0.205540439330067     
  0.237695020705433       0.579281005783379       -1.36535783196410     
 -0.154093228157540      -0.810028728518850        1.15963000468431     
 -0.159417829838417       3.492060037848380E-002  4.346547681885073E-002
 -0.274925061209451      -0.100626562292558       -1.30784464704662     
  0.232838073030491       0.112696228978048        1.04660125008949     
 -0.341970773698213       0.307640003103538       0.402742654374862     
   1.08162842006732       0.766171281860485      -0.684932597847910     
  0.129413698903836       0.379999072437277       5.103733091789511E-002
  -1.85938004427500       0.724887270287602       0.141933185221832     
  0.739370875827133       4.829413276623556E-002  -1.08141452601575     
  0.220744444821078       0.168924998678756       0.737864062683601     
 -0.731891755699796      -0.119363351233507      -0.936097397866225     
 -0.197076972896093       0.187240350677789      -0.454377149047816     
  0.768884545150919      -0.151759895065551       0.164192578420614     
  0.411965495713671      -0.483907928639393       0.681644529475349     
 -0.928548147900366      -0.178361309654082      -0.281542285959417     
 -0.134454937500152      -0.474552882524726      -0.910186891182295     
 -0.755656578049270        1.64764736323316       0.394122547046996     
  0.727239622704510        1.40607070136406       0.308619140479296     
  0.250872140515693       -1.40364163008224       0.434019151038009     
 -0.297754076558213       7.981633975320715E-002 -0.666789261788675     
  0.253695555939115       0.313015417746771       0.332369363671857     
  0.469907207188608      -0.597436769160810      -8.641520071718672E-002
  4.922248391709568E-002 -0.477463932298737       0.221587650788961     
 -0.348998240926567      -2.961594038469912E-002 -0.579189408704474     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.93985681279183        9.46601546456254        62.2869397529657     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.53691989869921       -8.30159051373636       -18.3202529516928     
**************************************************
     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
--------------------------------------------------
  1.192237421681480E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95908048314100       1.280676057412774E-002  0.177203869092466     
 -1.794562167307993E-012   7.79469544138768      -3.424384158574782E-002
  3.313885728712185E-012  3.325663566202718E-012   7.72517164545620     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.11157834370213       0.337969373235149        2.49788100876909     
   2.36789662710730       0.645451821482862        6.24943897679456     
   6.28141404490386        4.52224240255201        2.50751264688685     
   2.38126599122441        4.52827303190667        6.06519295364556     
   2.22585002014272        4.44681176454233        2.26325369767116     
   6.47800630937848        4.14939342013217        6.06606763696166     
   2.07729760789652       0.354711519764694        2.42260889846349     
   6.43577570852711       0.345968151583977        6.29081078864911     
   4.24197590997140        6.25460123605007       0.448385880480759     
  0.255908826816528        6.36963869301037        4.22934309970685     
  0.271135380627728        6.27725493917408       0.314238851790148     
   4.30941868916693        6.22080040723520        4.34499723843265     
   4.31667296470257        2.31135387098761       0.560319939412443     
  0.340784568330211        2.52642995003464        4.26865780168954     
  0.333270533968227        2.34962158990100       0.449363708678750     
   4.27586429385836        2.33579095888373        4.44835334828692     
   4.46516499358560        6.06781249069665        2.36124438900041     
  0.379876068512454        6.00759276366916        6.14902982125795     
  0.197356875771527        6.58306474787895        2.30754257274518     
   4.07721935606079        6.62741682341229        6.19802383540969     
   6.26306370031310        6.43254185435522       0.253200465583644     
   2.23721469617705        5.96252816536607        4.14848252373631     
   2.22611457010675        6.02079764702496       0.452816194074503     
   6.36168077335433        6.32041903168177        4.47222302725326     
  0.249064911603326        2.13681607907221        2.43214079246369     
   4.48076111379843        1.82823354069357        6.32559057789710     
   4.33259928616897        2.79590999414001        2.55568478058764     
  0.269502365653201        2.50091213068457        6.22763616428947     
   2.31255612641387        2.61601124225689       0.389310406674250     
   6.24238030976199        2.34739226131943        4.17837132274357     
   6.36607089432403        2.03316040620509       0.717941062622339     
   2.33237614340281        2.62031483737112        4.64989581857390     
  0.701668301644289       0.334666042620478       0.142477813860779     
   3.97545968522595       0.336437320821438        4.01290938210183     
   7.92225730518191        4.35662590152410       0.705124265133970     
   4.46916654606196        4.26947932703522        4.78236685487969     
   4.44446621565292        4.26332827462683       9.547209763324901E-002
  9.514767537079588E-002   4.47429642133439        3.96191207363225     
  0.463873689035730       0.529589125399943        4.43433019898875     
   4.12393167005029       0.419082029586207       0.965554506089772     
==================================================
     Total energy (eV)
--------------------------------------------------
  -277.437692534895     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.165838377171119       0.691583776132296       5.179760730531216E-002
 -0.142257867761585      -0.442851713351870      -0.400339663063446     
 -0.255957879673980       -1.38971293535949      -0.614517461504140     
 -0.149404750027330      -0.383096183204107        1.48802391888711     
  0.171538617211112      -0.937314185857614       8.929930010141592E-002
 -0.775295979247187       0.928266726862030        1.75283602713978     
  0.523923235019590       0.325558846037054      -0.221878333971845     
 -9.283471716343814E-002  0.559158902817129       0.289521234116311     
  0.572039978673496      -0.185334246603655       -1.18009693514307     
   2.53682418452741      -0.157685730156454       0.332918099930983     
 -3.985715678325799E-002 -0.699731175104507       0.598040070183558     
  -1.06531222985718       0.457851953704929      -0.465955197834231     
  0.404829715840394        1.20497293761306       6.804005947596671E-003
 -4.055578346659001E-002  -1.81889951731934       0.439306393597197     
 -0.354647709121561       0.394769759497565       8.916028327911876E-002
  0.472486203710051       0.377536852548633       -1.25756138959671     
 -0.309773434347244      -0.625444572726501       0.647958579196893     
 -7.083591249694468E-002  0.101523212919222      -0.420938906748556     
 -0.368563494573348      -0.133653218460354      -0.980060287289304     
  0.152935769128022      -0.141753745598404       0.993041983353589     
 -0.353265836183977       0.285978030222674       0.539258835161861     
  0.901130385768978       0.880953311195568      -0.327988665001003     
  0.643866642880046       8.245863857155723E-002  0.315229953321030     
  -2.69754298270710       0.647711258449916       0.129567438736801     
   1.09345476457410       0.160923887985923       -1.70268449220337     
  0.116255297922344       0.621833135006636       0.489454338124719     
 -0.895218706930641      -0.143765678761127       -1.15662581575410     
 -0.178342885796564       0.190023170950245      -0.145972409976193     
  0.123539835381023      -0.230530666867070       0.135374883627048     
  0.475174421415809      -0.476469394163988       0.883792476103401     
 -0.802149224390699       3.320157427029984E-003 -0.535010073670682     
 -0.168872855100443      -0.420751363300705      -0.985477010737941     
 -0.884302245279157        1.47226571926304       0.605900145864012     
  0.425106091736616        1.34166610077492       0.251679924348972     
  0.461981720385798      -0.837950172512717       0.301324279326413     
 -5.735105111782682E-002  7.160781426035652E-002 -0.334472045407521     
  0.186605263320690       0.213210437586301       0.304043544478051     
  0.461421730480178       -1.24603617748646      -6.912767154444530E-002
  0.171297503629255      -0.540338087471515       0.557408296438614     
 -0.363493410160042      -0.200435090611824      -0.489087755031810     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.365793407538205        11.2603451438928        50.4312021072252     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.51884779271119       -4.13673395677849       -20.9623721748394     
**************************************************
     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
--------------------------------------------------
  1.192237421681480E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.96053589385825       1.662321870275314E-002  0.190533481788880     
 -1.799183058557732E-012   7.79860997211489      -3.839889973797998E-002
  3.318092051567946E-012  3.329436820252822E-012   7.73199095296594     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.12196439338104       0.351992743554998        2.50741852035915     
   2.37024021879062       0.634927451701640        6.25646856350411     
   6.30204306587891        4.52069416847157        2.53447297579894     
   2.36896486370697        4.52579226038578        6.08786227184648     
   2.22692029300980        4.44125776028804        2.27287854982059     
   6.47569291675609        4.16000052975217        6.08155116379167     
   2.07976520937932       0.368744848516589        2.41348783106946     
   6.42876376876562       0.345642125174859        6.30530366314299     
   4.24492077960910        6.25248290510861       0.466405875119358     
  0.259043898396696        6.38059856656276        4.22370607914869     
  0.272138032264432        6.27504700252743       0.302171884761611     
   4.30590847637107        6.23050338100867        4.34601630332149     
   4.32744988049988        2.32643784525800       0.571772563122089     
  0.330277460463825        2.52251899878072        4.27145346844196     
  0.340565615495475        2.36284149829082       0.434052707283277     
   4.26848735854510        2.34272206493327        4.46158493004423     
   4.48786430767656        6.03701469074409        2.41714684212930     
  0.365229769121293        5.99684569577653        6.15778312961485     
  0.220954456688338        6.58063603407173        2.26134811205043     
   4.11366934355912        6.66198949678318        6.20793878297632     
   6.25731384627919        6.44031860129466       0.256576309857580     
   2.27057215974308        5.96984975322846        4.10925378912457     
   2.20836996447243        6.05838831584656       0.422510895890964     
   6.36434931373675        6.35242775743218        4.49075299755134     
  0.221514121792355        2.15294382677435        2.43174663046127     
   4.50007223983062        1.78680653680585        6.35258437262403     
   4.32354978243205        2.80730268042274        2.57178966896680     
  0.251245215270967        2.49369150808844        6.20640403842896     
   2.36149642787014        2.63429738376417       0.386272278376894     
   6.22558796424410        2.37292154488240        4.17727842723743     
   6.36250969767940        2.00744339054808       0.763603031304359     
   2.33060312562872        2.59069137128383        4.68362303563360     
  0.689453133563543       0.364789903438872       0.113585776224989     
   4.01932351428165       0.384495341617361        4.01174601392119     
   7.90125267354451        4.32317435521479       0.715708175657465     
   4.44362452723169        4.27036522917470        4.78457452135068     
   4.46331496250268        4.28047961112053       0.113611377616456     
  0.118646024586565        4.49573893884769        3.96557342430159     
  0.445409619981146       0.516654676925343        4.38438299300183     
   4.12479671688627       0.421417390828743       0.964201566986929     
==================================================
     Total energy (eV)
--------------------------------------------------
  -277.455455546708     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.196998694175845       0.512294031787287       0.138090056523309     
 -5.543574280456096E-002 -0.480981387029180      -0.394419776467727     
 -0.246563604768372       -1.41181754941650      -0.601244421689951     
 -6.950103167239091E-002 -0.270479979422909        1.16376977824677     
  0.142112284500623      -0.784940307463839      -6.285190225045388E-002
 -0.858029568458867       0.997340752412232        1.61061774116840     
  0.520259690341309       0.302022349271501      -0.202001260660935     
  5.897301489671353E-003  0.470458366718070       0.327169357664680     
  0.643346078684522       0.110467716754112       -1.09029929920290     
   2.53496447701558      -0.345219787158644       4.941262884940636E-002
 -0.315871238165819      -0.389472097441625       0.638479230990945     
 -0.962209489243835       0.693426108920541       2.246949016710537E-002
  0.604132227254699       0.825172055715870       1.256815936031093E-002
 -4.481548535589228E-003  -1.65255599317820       0.144088878903352     
 -0.558230873914003      -3.562174661198969E-002  0.246215052485538     
  0.701597281286820       0.226938017621438       -1.09896307708657     
 -0.430716706374074      -0.373350387631748      -0.200251523786996     
  1.035963162096069E-002  0.150900515304953      -0.961953989936186     
 -0.468021595974427      -0.163923281764922      -0.137126381483061     
  1.759820308379505E-002 -0.370979456858305       0.841540968267081     
 -0.276887161929301       0.198379065073089       0.637106567701043     
  0.552173988458479       0.940113411507473       9.307111593008019E-002
   1.01180214618283      -0.192527961402816       0.479411694346769     
  -2.48512200045108       0.492959222803187       5.004244144228047E-002
   1.31109048466011       0.214026270175732       -1.90940190945440     
 -7.515922637188839E-002   1.11018916276743       0.240893188694781     
 -0.958974773749422      -0.116431711270356       -1.22735387437486     
 -0.165141257256358       0.209665619242399       0.345931854417962     
 -0.510663689690372      -0.245762529875646       6.532623291137724E-002
  0.591016693633062      -0.421774864110201       0.956438282512161     
 -0.562134822091232       0.297347376035297      -0.814606393973861     
 -0.238126872591278      -0.262376191431709      -0.982470447000685     
 -0.922352224959102       0.872513402899632       0.730161654774749     
  0.202901586600420       0.758657388468084       0.202518740921883     
  0.622399901895359      -0.104189495982492       0.127355697384582     
  5.271882452792267E-002  0.228551928639842      -8.290089877680247E-002
  0.131197387885912       8.985896281052640E-002  0.254855439640993     
  0.417464220071644       -1.62195696270158      -3.413501264328914E-002
  0.260631598050798      -0.184653558854124       0.750608879451971     
 -0.369349368908087      -0.270686442998014      -0.327416462076424     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -8.336297346402304E-002   8.12315621472153        41.2395021744767     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -11.1389096811059        1.38878289985185       -23.3521794102846     
**************************************************
     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
--------------------------------------------------
  1.192237421681480E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.96179985066278       2.002877855764098E-002  0.203668532731355     
 -1.801410639146923E-012   7.80244690483184      -4.196689038883463E-002
  3.328190130722070E-012  3.334404475120493E-012   7.74057569296021     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.13288522255319       0.366533913422770        2.51646355988288     
   2.37304974092019       0.622030740897065        6.26404478576220     
   6.32082863407828        4.51461728690726        2.55975517982610     
   2.35666540040505        4.52266574004195        6.11603037678185     
   2.22724154591027        4.43312953224335        2.28425626870874     
   6.47192984462441        4.17334292735437        6.10416539316654     
   2.08316528402887       0.385391389601012        2.40543195819747     
   6.42053641601169       0.344376259939185        6.32195904506531     
   4.24965323797632        6.24967045415067       0.483213219067497     
  0.266897670519415        6.39161221874970        4.22067215918394     
  0.272164361464962        6.27267481091362       0.291894436296339     
   4.30000792367600        6.24173648036798        4.34930218799482     
   4.33930998340931        2.34253225580259       0.583902327647838     
  0.319582255794706        2.51427892282132        4.27442541672796     
  0.345996217627137        2.37719434363952       0.418530330600215     
   4.26268154730126        2.35029025738417        4.47296490957733     
   4.50574846158721        6.00270780422463        2.47123392883713     
  0.349205535649602        5.98647054490186        6.15647851934790     
  0.237486338317662        6.57527809557016        2.21196862374123     
   4.14851717207595        6.68952478504681        6.23450446536222     
   6.24558386971115        6.45151235645478       0.272635214502522     
   2.31133647822663        5.99264863572455        4.06978389170768     
   2.20274059338149        6.09426662325439       0.403122982335235     
   6.32770765703738        6.39166344583705        4.51130301755487     
  0.209189708214841        2.17000915094978        2.40237049764087     
   4.51526921003330        1.76346504245792        6.38721177686445     
   4.30191232425214        2.81691088767034        2.57030090878452     
  0.232387038993603        2.49019470002690        6.19338629578258     
   2.40452944171159        2.64996245558994       0.382157572788696     
   6.21527163584927        2.39268887845945        4.19343548955799     
   6.35087032210097        1.98781185753004       0.791286266365065     
   2.32218802559206        2.55605516652853        4.70222947411555     
  0.664639476258174       0.406965101993671       9.666813709098578E-002
   4.06527405818904       0.440119657305174        4.01189855010962     
   7.88939934269851        4.29157772855058       0.729833227788385     
   4.42337625489824        4.27916003681929        4.78659333326781     
   4.48412763986624        4.29211061679429       0.132634121613588     
  0.150219969760941        4.48943984670386        3.96621464972617     
  0.428416148703712       0.502154892809463        4.34750906831449     
   4.11908873016279       0.419802217806205       0.961881695920799     
==================================================
     Total energy (eV)
--------------------------------------------------
  -277.573768172202     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.250050961244781       0.312577810251962       0.208358915300253     
  5.932762413187621E-003 -0.503908653575788      -0.292380360571024     
 -0.230824803200734       -1.36933359433359      -0.541478677128981     
  7.464403284734344E-003 -0.239874671382812       0.830793310593374     
  0.110036277798500      -0.668794933440963      -0.151961784294475     
 -0.899990177557706        1.02578238880333        1.42708824111377     
  0.479484598803422       0.248680965734120      -0.186879511059503     
  8.712729006937159E-002  0.391096994263574       0.360623063472972     
  0.673189902226833       0.391817122933153      -0.942551475047988     
   1.79805813460431      -0.890223952029673      -0.284438032428515     
 -0.555919564347779      -5.299513164702163E-002  0.461427203223246     
 -0.721649754439290       0.946291305605554       0.678892413980731     
  0.734489554711879       0.381460837889972      -3.425830042897181E-002
  5.990912161004965E-002  -1.58503364882182      -0.321468223129819     
 -0.699560273394388      -0.498369178095853       0.274418535196570     
  0.830350900788848       0.262511086711251      -0.953416342421310     
 -0.525288610375959      -0.127821199590894       -1.09743443532761     
  8.802465267127954E-002  0.223241619573158       -1.06762929585760     
 -0.526196635600034      -0.142329649795653       0.703657433885250     
 -0.180646919446083      -0.546461002109105       0.540646379830023     
 -0.102914837462004       0.105094984681658       0.670256925342719     
 -3.906806023960705E-002  0.915017592744607       0.445363016505938     
   1.19755981072740      -0.383507670058741       0.504646743163966     
  -1.27741012166086       0.242552930606543      -6.919814539015132E-002
   1.35366500586997       0.207066342894957       -1.39205055937151     
 -0.280352659678269        1.46580667637225      -3.997262620883218E-002
 -0.873937074652644      -6.284805936038385E-002  -1.04689373954582     
 -0.162883794606089       0.248467634695216       0.565089444226574     
  -1.01562493646979      -0.211320004263151      -3.287630040139260E-002
  0.717046898373918      -0.348315454182152       0.874718279181770     
 -0.364681289000940       0.580989602347576      -0.990525889244657     
 -0.285216574446889      -5.474135207125616E-002 -0.943799543064402     
 -0.789603921628791       0.173517559387456       0.708492170689125     
 -6.462554088770789E-003 -5.757887592798142E-002  0.194078540566404     
  0.705540111266391       0.629001008205484      -4.546254025088282E-002
  6.091716950994334E-002  0.354347231810904       8.448633353322914E-002
  9.250064389131650E-002 -3.343387844406423E-002  0.188682279510848     
  0.331681894110204       -1.31284123663753       4.429625038271554E-002
  0.295260245965899       0.189835112355490       0.820520916351583     
 -0.342207927915944      -0.206329247138910      -0.154534682421104     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.84435182770224        2.64222211535136        34.8111795722506     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -12.9419683036015        5.71672953518194       -25.2997555423034     
**************************************************
     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
--------------------------------------------------
  1.192237421681480E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.96209695586782       2.319959018843598E-002  0.215032997264783     
 -1.803661224299830E-012   7.80702131044774      -4.615388938887095E-002
  3.323334736531178E-012  3.331817129403091E-012   7.75119432524788     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.14459001152999       0.380856698280994        2.52402262734036     
   2.37611285849018       0.606249167912020        6.27153583887144     
   6.33799722624533        4.50550345176683        2.58265707313942     
   2.34520027883171        4.52014025006739        6.14644527018923     
   2.22714555448416        4.42172002146873        2.29519037245651     
   6.46469600036097        4.18962490650932        6.13106755025702     
   2.08748904337766       0.403193241396378        2.39679195663402     
   6.41260618738211       0.342342693057416        6.33960330586292     
   4.25605524442261        6.24825710559732       0.496180518795938     
  0.279256475207280        6.40070907596853        4.21680606330532     
  0.270618733034020        6.27135683826813       0.281115180324954     
   4.29265926065640        6.25447658707253        4.35470639814631     
   4.35252915507080        2.36002317008052       0.594695438663242     
  0.308456178452453        2.50329169304145        4.27665626244100     
  0.349785881883609        2.39251103699325       0.403833975791056     
   4.25798793266502        2.35922845836244        4.48270322609672     
   4.51654647266986        5.96864516804555        2.50618582786231     
  0.333873193411009        5.97819602988418        6.14418979392138     
  0.245722163304002        6.56597001894851        2.17110420228930     
   4.17980764723875        6.70872806173880        6.27116328342506     
   6.23149321239237        6.46406981145414       0.298408029815317     
   2.35050334371762        6.03044793706047        4.03350322329081     
   2.21140220874799        6.12133205969688       0.389785791492749     
   6.26902494629596        6.43486173597504        4.53235765665491     
  0.217354685000351        2.18780986496700        2.34907881057749     
   4.52587817898372        1.76030976666089        6.42362442408511     
   4.26661599700191        2.82312847794501        2.55263817256514     
  0.213280422309442        2.49015055072265        6.19394427322653     
   2.43255720457746        2.66319743950601       0.376653001706683     
   6.21514159719262        2.40994774340729        4.22437743664580     
   6.33209610533913        1.98264967030468       0.802564262850255     
   2.30785348279135        2.51976092791779        4.70437749732106     
  0.632497620872763       0.452221707765328       9.286179715702167E-002
   4.10778856761243       0.490775591111268        4.01393656720977     
   7.88663686284744        4.27288328159210       0.743817022232415     
   4.40741251366119        4.29734651529850        4.78992931275429     
   4.50438745326400        4.30034566254511       0.150844829676761     
  0.180759353808910        4.46289392519847        3.96688657717646     
  0.410606282722335       0.493815941998787        4.32386653638065     
   4.10822475655060       0.414916788591106       0.957489718603503     
==================================================
     Total energy (eV)
--------------------------------------------------
  -277.678624129559     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.274036426984916       0.144139802505621       0.205598092166074     
  4.264156013789481E-002 -0.477073743412587      -0.112402367113682     
 -0.261197932043634       -1.27617960594457      -0.507970659004428     
  8.548389177779868E-002 -0.284925154727087       0.587561394804463     
  9.799556229206333E-002 -0.552232117486652      -0.222117292785665     
 -0.912543526313961        1.00060071949156        1.26799916908607     
  0.448532562627066       0.191960482069956      -0.183715773051888     
  0.121649056418795       0.361838426628766       0.426425283979378     
  0.638245223225988       0.579694055814130      -0.764976864640874     
  0.898043278490481       -1.51110235940704      -0.608368611473818     
 -0.606735879840261       0.180866990187086       0.204677856330337     
 -0.457971880596954        1.07052437241040        1.13396098215254     
  0.655046144373537      -7.578519879411298E-002 -0.138278176018038     
  0.123458102484812       -1.58724291897947      -0.745313931922975     
 -0.739613292939330      -0.876454040599813       0.183730072215485     
  0.869040160730013       0.485143101865716      -0.844771199021664     
 -0.565771517441881       9.301310048022286E-002  -1.62551386991114     
  0.151577922734867       0.312383059992635      -0.636878860879902     
 -0.526790209064059      -8.861565220094136E-002   1.18343472554936     
 -0.383963401700741      -0.625744292372034       0.164168128895398     
  7.643809868671567E-002  6.616720100775324E-002  0.612799462252872     
 -0.798076013294967       0.851151842117501       0.665563375340155     
   1.16217497831366      -0.463583675924131       0.455040368592336     
  0.273728010389709      -1.521781170499676E-002 -0.185584398230350     
   1.26409426860269       0.159533758547006      -0.404874879222905     
 -0.441248934987165        1.62642922962617      -0.353463321209001     
 -0.664911992297311      -1.077646193406597E-002 -0.581711060326204     
 -0.154009631819673       0.292742994718433       0.466944461516092     
  -1.36500997499101      -0.142107747529067      -0.141551720416510     
  0.749797766686029      -0.271856118705208       0.669810946805808     
 -0.146059748140675       0.765972747199458       -1.02076422453263     
 -0.243757633607806       0.148066175284930      -0.858258984537662     
 -0.512022340980729      -0.527754371307589       0.556496341526871     
 -0.196318569558036      -0.891465894709207       0.177913546511860     
  0.664370066474095        1.26201090603628      -0.177966985597522     
  2.062621422712371E-002  0.410389752743238       0.149972222515408     
  7.888862480961314E-002 -6.728242275354845E-002  6.899982560070349E-002
  0.281424702498905      -0.692132826442618       0.144240437534727     
  0.273308649783349       0.525462032689588       0.796358967493900     
 -0.276597262939224      -9.107574614822039E-002 -5.328693726195775E-003
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -6.34216680428512      -0.478691293892622        29.0519196955889     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -13.9376672481306        8.07296746044242       -25.7865115025259     
**************************************************
     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
--------------------------------------------------
  1.192237421681480E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.96252068565778       2.614008328209583E-002  0.224084213427396     
 -1.808640598225022E-012   7.81137741804447      -5.194972384785853E-002
  3.326993152329616E-012  3.338041662726464E-012   7.76372887255330     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.15743714852208       0.394652632880319        2.53091017411999     
   2.37941358756732       0.589017687002984        6.27980719195852     
   6.35477148062313        4.49207296636429        2.60386982453609     
   2.33439532217347        4.51813383473373        6.17837362423877     
   2.22670495374983        4.40823350356574        2.30454792512176     
   6.45550461185226        4.20889119045635        6.15991086315612     
   2.09254013761751       0.421704568748837        2.38752085403361     
   6.40596567951922       0.340700357808655        6.35804737337939     
   4.26459481098988        6.24801167665552       0.503683018842982     
  0.293310739025459        6.40693540314015        4.21083323230720     
  0.267760883154177        6.27137140814530       0.268901135566686     
   4.28548905258953        6.26947895298252        4.36240283835518     
   4.36725016110666        2.37633381884406       0.603360528814885     
  0.298432067276134        2.48791936498820        4.27722366564163     
  0.352890820381567        2.40684674396675       0.389303747035712     
   4.25664656502563        2.36933304240796        4.49049998491007     
   4.51743229879479        5.93487079113209        2.51210421156609     
  0.319293406366992        5.97258959297977        6.12178582628257     
  0.245515622521412        6.55517459663432        2.15055939770356     
   4.20547015365167        6.71989772179980        6.30930418942773     
   6.22065924739631        6.47899127581922       0.330621509703850     
   2.37994092261134        6.07686299015350        4.00585524862889     
   2.23244683206404        6.14498558918418       0.382284358229011     
   6.21148630280238        6.47831224248309        4.54672161601636     
  0.246216881743080        2.20713439644252        2.28658816577553     
   4.53213983620460        1.77815386002139        6.45359485315970     
   4.21994206220659        2.82580895915244        2.52194414334621     
  0.195948260043610        2.49507710989297        6.20424949756609     
   2.44288516431019        2.67566078878792       0.367439237535549     
   6.22488563775296        2.42071755896718        4.26409182831799     
   6.30823530071129        1.98974874499942       0.794413161204055     
   2.29049850813634        2.48823260032386        4.69705435138749     
  0.596188055868833       0.489746859623049       9.675025166141311E-002
   4.14941119071584       0.524372607608139        4.01659372318895     
   7.89416913759429        4.27299530909127       0.749090402286384     
   4.39488781050800        4.32431688213681        4.79436098717904     
   4.52354965094858        4.30637918947682       0.165844653202410     
  0.213907540439637        4.42107909536145        3.96997280717351     
  0.394180653788735       0.492219987341258        4.31284853747173     
   4.09268529182772       0.406424948457848       0.953341283554209     
==================================================
     Total energy (eV)
--------------------------------------------------
  -277.762328188215     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.278694465181717       2.638001467240622E-002  0.131540724065287     
  6.224526940858572E-002 -0.369221743168426       6.187781889959307E-002
 -0.319306852819812       -1.12078240072330      -0.516234370164939     
  0.147770807235636      -0.377450587187645       0.404539286272138     
  9.854153816882578E-002 -0.420884869683570      -0.258623158079131     
 -0.880293391857556       0.903243485632020        1.12863759674490     
  0.416654149752689       0.131969569506906      -0.164868563163160     
  0.112786824845529       0.425376164364579       0.493597432551771     
  0.553536981041043       0.690883494701474      -0.553955768169008     
  0.316888447994471       -1.92867144798794      -0.853425080705669     
 -0.468612992709499       0.321402517255716       7.967864928726452E-002
 -0.270948676452587       0.994714861025692        1.08334021324988     
  0.271015843634767      -0.432785284547739      -0.360552028265413     
  0.235258463074189       -1.58478128650631      -0.861354940514477     
 -0.632932850070256       -1.00679700230796      -0.160967433341693     
  0.743414762507603       0.714852764978361      -0.717838135551363     
 -0.536616792183014       0.258045749675069       -1.69554232886222     
  0.201867599171723       0.401380076220569      -7.010339422962229E-002
 -0.464600207283882      -4.577936487059900E-002   1.34033929496345     
 -0.528641065235570      -0.616310821314640      -4.423434811967242E-002
  0.365041324367959       5.741415922760498E-002  0.494954352301142     
  -1.34354936461453       0.815308283372470       0.782955607911844     
  0.764983287180685      -0.499529853961358       0.379102191625601     
   1.36532242639093      -0.255907971512586      -0.298001385678867     
   1.03415958443573       5.145249789676016E-002  0.830730865334292     
 -0.510725593634631        1.58859068054989      -0.576064675536423     
 -0.373223550335152      -2.318513830202303E-003  1.306215909296876E-003
 -0.148837089708288       0.322191298127287       8.959983522974867E-002
  -1.58530137544183      -9.115305147420072E-002 -0.232834565838148     
  0.638978282255094      -0.181057489630084       0.380429036877547     
  0.219965584468570       0.793207216576162      -0.849358025316454     
 -7.223581861472667E-002  0.280327072182955      -0.752082102283437     
 -0.228515091263531       -1.18198675609384       0.337635949121440     
 -0.359121199292385       -1.38773439429990       0.170346186916879     
  0.559132107967369        1.71766122382258      -0.246799468546294     
 -1.913681177333088E-002  0.280912073255838       0.137289004574739     
  8.584343113541536E-002 -5.745687543909142E-002 -8.672826289210661E-002
  0.191515048341797       4.608583509243039E-002  0.192756872352966     
  0.231116078149228       0.657381594081540       0.709728735653118     
 -0.159856768001320       8.450786447661582E-002  6.580263463100640E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -12.1948237945950       -1.37567149506059        25.4766636469316     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -15.2870666183357        9.05040449258170       -25.1282483637551     
**************************************************
     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
--------------------------------------------------
  1.185017152768459E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.77330966502181      -0.158369086646187      -0.154484326409579     
 -1.986442170308847E-012   7.81317161484629      -0.149594828241295     
  3.379590499203613E-012  3.304818147080264E-012   7.92304060965847     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.37081484964394       0.291461936717311        2.21958342194201     
   2.20195970527952       0.227280752894083        6.17498083897420     
   6.04510210103946        4.35015687879046        1.89665684686755     
   2.19569520970259        4.18311909216681        6.01294992873953     
   2.32034857421619        4.42527309309176        2.11404946730026     
   6.08786139926963        4.40254319130948        6.18808147350523     
   2.42599936290917       0.347620783656729        2.30677152579477     
   6.03430970516185       0.586383485912131        6.16237368299771     
   4.23160507313871        6.24559887964548       7.372754822810547E-002
  0.367026279454826        6.27127085147807        4.16643286565605     
  0.303748821666725        6.25551766942256       0.252845197846091     
   4.26461375027713        6.20587976101105        4.06904647434585     
   4.17114206848905        2.34766848923062       0.205177097789489     
  0.340941577896346        2.43367140140857        4.27286343812491     
  0.395680472898931        2.35104607404755       0.306778166261643     
   4.20937576678438        2.27543643127424        4.13445528390088     
   4.30848632790732        6.27744394688620        2.10432757080216     
  0.372066704548489        5.98003676981453        6.21770590818592     
  0.204228847985234        6.52930931149572        2.18666170624151     
   3.95237623909001        6.09114347192608        5.99579827116896     
   6.07048205002925        6.44128791314563      -0.102186145154609     
   2.33799077521274        6.61222078795122        3.99532545378778     
   2.26947902218249        6.03257368736342       0.340416166731139     
   6.20116965131039        5.83298434041931        4.20201271766449     
  0.585535934291306        2.16263356065691        2.36022141537366     
   4.24245808238472        2.60003268112780        6.15208454912962     
   4.21680311757083        2.11418884750153        2.17659183974205     
  4.781731932464691E-002   2.75253314586576        6.22351038563391     
   2.39448392538565        2.61451120038853       9.209540266849882E-002
   6.17441094334386        2.61806048041909        3.96597323002537     
   6.11511677358968        2.08531352981714       0.510837064589196     
   2.30640039054940        2.00794233498195        4.27718096829027     
  0.373941818805832       0.454504796120174        7.88908027970239     
   4.56188157411319       0.339299365087673        4.23931849463067     
  0.187912450408107        4.25690921129131       0.639927329933190     
   3.86885649822680        4.25428531679513        4.00574253068661     
   4.56176828218661        4.35732255475756       0.242044604726428     
  0.847388126650750        4.43528015522623        4.02401583774089     
  0.135087427500758       0.471282820992390        4.65199496629334     
   3.92971825511188       0.393564926737908        7.81074884233731     
==================================================
     Total energy (eV)
--------------------------------------------------
  -278.065088433039     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.944228400942908       0.873789466878387       0.188926730256862     
 -0.230704381390063       0.194725449377790      -0.174556978993492     
   1.11336908838528      -0.660749562210001        2.43008027348739     
  0.588691864562512       0.458156662575438       0.517426543510811     
 -0.124636905593457      -0.678431732412431       1.791161293934391E-002
  7.359208708751330E-002 -0.615075218371919      -0.615084027080693     
 -0.305073657681701       0.139249244692039      -0.539511718222143     
  0.592171435894812      -0.300998867514972       0.516289537461665     
  -2.24525717717313       0.803177486001342      -0.118665039338991     
 -0.393050250423560       0.823758522371684       0.899313799875017     
  0.404402832015207       0.377769781780437       -1.27205288127234     
 -0.191514805494262      -0.439413833247766       0.357994677456809     
   2.85290409771266      -0.692194928842540      -0.109586404291349     
 -5.545949170228315E-003  4.404436662638581E-002 -0.256663041840922     
  -1.24503593663882       0.797503768475753       0.402504292976575     
  0.709374347375171        1.46429439038575       0.165558691318377     
  0.426813422566481       0.385623093258143      -0.617957495579757     
  0.570864687215233       8.746505301309355E-002 -0.538517247851470     
  0.290717178285095      -0.116455227874714       0.558364615125481     
  0.369692695170166      -3.171491704312598E-002  0.851697975071039     
   1.84064588182707       0.262660551379788       6.237146265368523E-002
 -0.462947845514772      -8.955710344949007E-002 -0.186500638735438     
 -9.190396482775827E-002  0.365209863318488      -0.306885742496733     
 -0.159587606142694       0.174681656898196      -0.474339845922371     
  2.860390438597710E-002 -0.487101973749539       -1.18029847975087     
  0.606451787868575      -0.464364719903332      -0.569928931431264     
 -0.666261796059903       4.451103551677078E-002  0.132643995766628     
  0.505892955566664      -0.398895902748759       0.575804409355688     
  -3.25629079834580       0.342341905055490       5.001599408439410E-002
 -2.864056981338501E-002 -3.087949830004393E-002  5.558828107882251E-002
  0.927072920648858      -5.394629547628610E-002 -0.902656114270483     
 -0.258646242204181      -6.799224198032813E-002  0.706447002887009     
  0.468804796178591      -0.650636122338412       0.496630432009881     
  0.133139544580342       9.734424106079885E-003  2.260786197764793E-003
  0.106911448181295       0.965286826849416      -0.459760499234223     
  0.313284575957451      -0.144906877675708      -0.119201219862983     
  -1.22025352581004       -1.32167277176746      -0.553130539183055     
 -0.941809915357542       -1.45897863152435      -0.276038098032313     
 -0.514375884082557      -0.178794638367676      -0.499279869735891     
  0.366559102742249       0.266655521549572       0.776385110237412     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   40.8002500087596       -1.50177440523905       -1.77421446371645     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.68381070638396        10.2666462745326        22.7217678404867     
**************************************************
     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
--------------------------------------------------
  1.185017152768459E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.77452086978934      -0.168812197026229      -0.172013297749799     
 -1.995954223433866E-012   7.81419180316085      -0.149698675171669     
  3.374441426895649E-012  3.296759384505570E-012   7.91797839193543     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.36259236749246       0.274519486806966        2.20684023538890     
   2.18490756816118       0.222493607302790        6.16814788220012     
   6.03599831735191        4.36457468055053        1.89901211354370     
   2.20234962719251        4.19368782650466        5.98278253646262     
   2.31987129298532        4.43431594862958        2.09892798513604     
   6.10514998546881        4.37204043001564        6.14679048913938     
   2.42267584754016       0.333990437526135        2.30992347487613     
   6.04780530767893       0.596507411451392        6.14376328739180     
   4.22039827559799        6.23242436974982       6.145204046428472E-002
  0.365842493724669        6.26928020184805        4.14982352913931     
  0.299536500340717        6.25365169189480       0.239091940733642     
   4.27412181526534        6.20656791825667        4.05192341324363     
   4.17440487597772        2.33984858896516       0.206970388974346     
  0.351222085549383        2.44141054165383        4.26233928067031     
  0.394099493962895        2.36024895920605       0.309257197119791     
   4.20828926919862        2.28250752561656        4.11763041452130     
   4.27134090059660        6.23068708416241        2.05747846930201     
  0.369929205661646        6.00229762402356        6.20615517053082     
  0.216832068305867        6.50400095628246        2.15977650832098     
   3.96694388731480        6.05161576201585        5.96757514644709     
   6.06254392246807        6.47282253692620      -0.137509311387717     
   2.37262294074659        6.54958304274662        3.97291123102609     
   2.28636283039534        6.03658498106101       0.369113793841863     
   6.18566306988204        5.83971607782489        4.19342124105458     
  0.579868770937107        2.10959998441951        2.37719988736882     
   4.26131235697679        2.57675132313167        6.16502876951190     
   4.21525754465701        2.06301855277556        2.16831275060529     
  2.208178590775783E-002   2.74735499797262        6.24005896451159     
   2.37417285226716        2.61344353394815       0.101920087623533     
   6.20508167157691        2.54362877951053        3.96061715539900     
   6.11999641956438        2.07926387149632       0.497571472581145     
   2.30067141367052        2.03340624430918        4.26200843456950     
  0.397452513714605       0.478121877953238      -1.731012525697041E-002
   4.55444970871321       0.356007551157649        4.23306177399406     
  0.165330501997690        4.27302878681703       0.606601173680323     
   3.89233949138586        4.23761357520279        3.96395812391666     
   4.55630790180502        4.33227983130895       0.241995873788864     
  0.857554471512711        4.41403144065392        3.99779895173057     
  0.155595854089316       0.469723414448797        4.62737152995372     
   3.95181214373001       0.359577743775168        7.80642966796748     
==================================================
     Total energy (eV)
--------------------------------------------------
  -278.092558434619     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.837431589188218       0.877738500025325       0.134517339831861     
 -7.612023867505696E-003  0.188959061085605      -0.200496151373404     
   1.19945636680228      -0.777307200190079        2.24272099198183     
  0.617597421641100       0.310472566537403       0.626458062616931     
 -0.132908713606952      -0.805176210896309       7.389539864113588E-002
 -0.106762050991893      -0.445423526221933      -0.337949366145743     
 -0.342218399274600       0.126694441786214      -0.540486179178652     
  0.554598749368195      -0.343578227049086       0.476880349389741     
  -1.66335741701843       0.600892181500279      -0.414180068328021     
 -0.205042917084731       0.675460979521214       0.874134908732820     
  0.464112838545575       0.629203750202613       -1.23455196086814     
 -0.197405463214673      -0.425802071433563       0.172214022854488     
   2.35541734507469      -0.836193428557580      -0.140070250467931     
 -6.172673771074781E-002 -0.222241011997447      -3.390424001967346E-002
  -1.35057939243978       0.878761174347350       0.520216231392915     
  0.842623462396590        1.16433388577413       0.306906432467222     
  0.677151606427129       0.591140188001018      -8.115881200238170E-003
  0.652786013425852      -1.497481036136842E-003 -0.637127320212192     
  9.100008359661156E-002  3.556042047818628E-002  0.830309559487326     
  0.261127842181287       4.162234690640729E-002   1.04628068051121     
   1.80376441193936      -1.898204935183420E-002  0.168628949714846     
  -1.14445470130146       0.226875261728601      -0.123116107893627     
 -0.601919086276404       0.404892341707101      -0.668867956353749     
  0.337115154022009       0.162421643888168      -0.616738452088774     
 -1.385018853198195E-002 -0.279545796762090       -1.60799967437046     
  0.465201340725048      -0.356343273511206      -0.979200660572352     
 -0.563286437410430       0.144944786584636       0.205372504086845     
  0.738612899748480      -0.387223824412864       0.365876509036923     
  -2.51000411155605       0.332344292308693      -2.970573702552354E-002
 -0.350086056115064       0.288210837814664      -6.457693966053001E-002
  0.834302378689885      -7.260967777426290E-002 -0.778700547227972     
 -0.102195839350570      -0.181608112121362       0.840566194748278     
  0.427195352789271      -0.959624105803486       0.399023284251126     
  4.898107985378930E-002 -0.456119493044400      -9.523056740845016E-003
  7.751827708709347E-002  0.737977836028276      -0.266464837774121     
  0.387222887436583       5.990188627435146E-003 -5.635036077737453E-002
  -1.10875861984719       -1.06116653881974      -0.674853370681417     
  -1.19348172509981       -1.22661392538581      -0.111411947763382     
 -0.472580336979309      -0.212215481941375      -0.381080675157603     
  0.130028377403894       0.622922371384228       0.633331977454378     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   40.9593056057708       -1.11141700467727        1.65826787069485     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.86139058705687        9.37753074394761        24.5141117868080     
**************************************************
     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
--------------------------------------------------
  1.185017152768459E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.85047109585152      -0.250619836543891      -0.297807749747272     
 -2.007710774969900E-012   7.85221430054335      -0.131739142875120     
  3.342992889097813E-012  3.270840317520996E-012   7.87230254423232     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.24898082730106       0.213611148737108        2.14271014705955     
   2.12895201303757       0.228553847657875        6.11035831458344     
   6.11576444625747        4.40018588437263        2.11307036265576     
   2.35708196503465        4.30364131156941        5.81572364675697     
   2.29818164687613        4.42050025727064        1.99580990571654     
   6.27888482906085        4.10820971203675        5.80535201888558     
   2.35874145127026       0.200289730487860        2.26768085850138     
   6.26751534183544       0.616493704299520        6.02821054372490     
   4.17850470471505        6.17332080411526      -4.304746272258034E-002
  0.371056295443129        6.30813049884558        4.08197206531984     
  0.290854464729618        6.38215215151081       8.267027928585882E-002
   4.33904095223980        6.22080494255053        3.96786600938648     
   4.27287544979876        2.19777348815853       0.162832316271513     
  0.386633890019533        2.36472404609340        4.14483993165558     
  0.280268295012952        2.45731752527650       0.369079805440135     
   4.28867159485211        2.34237620847633        4.03855042129431     
   4.45695391553646        6.33116515287536        1.99230412967534     
  0.656104985509100        6.08729212295251        6.04409119272308     
  0.188504985940541        6.41525880219567        2.07258370170903     
   4.19894339347252        5.94791725088785        5.87075247281056     
   6.15091211000331        6.41988086369075      -0.171462343311378     
   2.35049927140588        6.21072213825523        3.89610089208572     
   2.25467395686082        6.16695004689368       0.151258182054224     
   6.28813385558615        5.94221667980070        3.90502740713478     
  0.506608036975615        2.02448012682095        2.27903514201472     
   4.55731157897486        2.33667514961622        5.98967009729274     
   4.03893596700129        2.04213865469403        2.11932897182289     
  0.261800454568680        2.57808750335560        6.14078410969044     
   2.40802061838964        2.71862581334513       5.116224320025108E-002
   6.23217352252048        2.30952236018048        3.80216685257659     
   6.16197201097010        1.98675894544065       0.210378051466610     
   2.34763440379321        2.21355713707609        4.51525120916531     
  0.763495493477026       0.450263110504615       0.204934070582470     
   4.38180277199350       0.308084838837661        4.24839865856735     
   7.72787822039572        4.11590034707078       5.683782570906271E-002
   4.28081534847723        4.27436034355482        3.68266545404229     
   4.31265400699798        4.28000785895127       0.169675800526513     
  0.317726192672761        4.37578843896325        3.76178840016151     
  0.173388706684607       0.405284031089725        4.37806069149813     
   4.04213697895867       0.281618495594297       7.127923104647746E-002
==================================================
     Total energy (eV)
--------------------------------------------------
  -277.582646861316     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.111977155526009       0.139826879789987      -0.291592433839680     
   1.10552851558725       0.826523320023933      -9.920166514695315E-003
  0.428114332551811      -0.962159208289516       -1.71193866556404     
 -9.579310131882085E-002 -0.550005483617804       0.853403248378067     
 -0.156789577610156      -0.445544420739153      -0.194291038301562     
  0.142686326950941       0.781384091289913       0.368573908799270     
 -0.125979375735200       0.378102726564221      -0.543766884335011     
 -0.169620922354434       -1.40792216000323      -0.310646814102640     
   1.96251655673885       0.599559487866136       0.323723497821919     
 -6.815354918658931E-002 -0.218597916379765      -0.362280638755648     
 -0.611125779458435      -0.960455317024508        1.29088201037413     
 -0.337454593054728       0.186903792637631      -8.016947553339906E-002
  -1.42878742775908        1.86056423157829      -0.598724630126189     
 -0.318196809786291       0.832563854942033       0.889492827053219     
   1.93827642593583      -0.455820966984107       -1.29388543985194     
 -0.551958457758477       -1.66053247367239      -5.814851676135974E-002
 -0.599917138730299       0.210168481140137      -0.527493405054627     
 -0.978238669363817       3.302762712773941E-002 -0.471266301139283     
  0.212683631154387       0.597833067439348       0.236451278386613     
 -8.408121197188807E-002  4.095808279828746E-002  0.645041417701623     
  0.631964587940300       0.327991864628384      -0.471905028515659     
 -3.725771995621898E-002  0.386774198512386      -0.170283865494454     
 -0.115649674416364      -0.626396644612192       0.583554100078707     
 -0.252010850821838       0.600183985476472       0.943038057336952     
  0.227278246464277       0.434426099996182      -0.789148149799139     
 -0.132542980189692       0.610769358322504       0.612135570800518     
  4.771838394609387E-002  0.147627330238934      -0.133369963188334     
 -0.400381228716613       0.188047395374889       0.663101117144322     
  -1.65549740535114      -0.463009564188070       1.149622694176726E-002
  0.332429647120320       5.570479767699157E-003 -0.192702001915090     
  0.989408906198231      -0.425837883388744       0.535533925763428     
 -8.688656508392169E-002  5.861441409913769E-002 -0.987471709750635     
  -1.01357106301808       0.394635961398902      -0.307873374295148     
  6.447893702039784E-002  0.256612365521278       5.508000165600767E-002
  0.581396226354918       0.462176713347977       4.441619423138594E-002
 -0.842561738283431      -0.604469468759820       0.605959647900521     
  0.757995738428684      -0.764680980545739       0.284447958173583     
  0.940869137282948       -1.09296616255475       0.573313868722208     
  0.261158834361255       0.148874023287620       0.433460204334637     
 -0.445285243287602       0.126136977620471      -0.454811975138813     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.33245106482680        6.09000168591600       -9.20029486203986     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   24.6002053613599        16.7466536023664        21.3231752568416     
**************************************************
     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
--------------------------------------------------
  1.185017152768459E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.86586518913528      -0.252561708604959      -0.300536066985633     
 -2.010385869996328E-012   7.85902316047921      -0.126049835475710     
  3.337861636202804E-012  3.268847353407801E-012   7.86527752209676     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.23953844557321       0.217303214251346        2.14577011285027     
   2.13855598644037       0.238418773880819        6.10540971257187     
   6.13919921304092        4.39793210494629        2.13543019963941     
   2.37988665807952        4.31180620536818        5.81365754223729     
   2.29206348424594        4.41288506003164        1.99115095270547     
   6.29827362811263        4.09291534900806        5.78095043082924     
   2.34713359644140       0.189480396074084        2.26384083109884     
   6.29749059065816       0.606797453722652        6.02115690544638     
   4.19481140210504        6.17858520729430      -4.425137785603479E-002
  0.369312659894906        6.31249478402033        4.07893016268732     
  0.287317627859677        6.40285877086938       8.043381644903926E-002
   4.34361025090142        6.22847614057854        3.97382409831293     
   4.27304792187071        2.19624402438459       0.151611134772141     
  0.381998389258984        2.34531291272852        4.13569347220283     
  0.278624088529293        2.46154269406333       0.365092239816211     
   4.29709371115644        2.33699305298829        4.03838045162060     
   4.49303600797163        6.39274504241706        1.97192324602207     
  0.658500552062190        6.09137716516782        6.04874435381645     
  0.177426617808579        6.44154312679201        2.04501218867643     
   4.22513609777416        5.97182910705941        5.84556368206515     
   6.13286192659696        6.39634001451874      -0.160952923027671     
   2.39599318102544        6.21547144794443        3.89580124761256     
   2.29230314821803        6.14831128786464       0.128210736311841     
   6.27319650433708        5.98374083872971        3.93272292715289     
  0.518646083342227        2.08014389889128        2.29799033151040     
   4.58396815156122        2.33800837653179        6.00279189680949     
   4.03371449421437        2.08220820380558        2.12600768812210     
  0.300715328975323        2.57558884590287        6.11195003525352     
   2.41795329604435        2.72121950958907       4.445543745749324E-002
   6.26154030994590        2.32707617856004        3.78042007546032     
   6.15786069784508        1.96450410704366       0.212031812598649     
   2.35214428551744        2.23825925892782        4.51497271772633     
  0.753856359844923       0.484978907810066       0.219141450408767     
   4.35699469289299       0.341712612118020        4.26431743591463     
   7.71609516182109        4.10653818792609       3.715510793535692E-002
   4.30450962260620        4.26623120587774        3.69088932415694     
   4.32585577654177        4.30133021796956       0.186009084900044     
  0.279823220168715        4.37780778574307        3.75238048352739     
  0.178853739673819       0.424680498694393        4.37519578231540     
   4.01911368175041       0.269763785436231       8.105063711054215E-002
==================================================
     Total energy (eV)
--------------------------------------------------
  -277.326797726266     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  3.801942632439562E-002  0.222749627445973      -0.326629536656053     
   1.04114997017945       0.781893287287332      -4.291087194863531E-003
  0.227147264268954      -0.782722510312500       -1.86743246102497     
 -0.184149448383865      -0.485783500961097       0.839399737953437     
 -8.629084397096647E-002 -0.454069038776117      -0.144754917550413     
  0.232011627134046       0.885002546780470       0.379869453553562     
  1.318863751322568E-002  0.495310734276491      -0.557613474563016     
 -0.259113988161189       -1.38862463057273      -0.317085308284090     
   2.07454534117954       0.653675453091496       0.296278095698790     
 -1.847868311053847E-002 -0.123502308864677      -0.341244511675663     
 -0.537988190972155       -1.12854914688240        1.21977046882243     
 -0.105694885608448       0.457715296229593      -0.782589621520736     
  -1.29902985762803        1.80709416378317      -0.265369499575245     
 -0.167213013028618        1.58442203780039        1.33020689093531     
   1.76089191083549      -0.295925491290002       -1.30696622653217     
 -0.532566875303623       -1.53054210115069       3.194306989484953E-002
 -0.834856101043804      -0.137398935535869      -0.166016915552011     
 -0.955923962327175       0.109227033331051      -0.665948245583368     
  0.301939393392642       0.520974741999873       0.642112894123476     
 -0.176932356521826      -0.115751082299329        1.31741863493631     
   1.17420066779696       0.553727539823339      -0.589808105559718     
  -1.01580390971079       0.294951137721571      -0.245131321833119     
 -0.927798907515108      -0.498396936456643       0.637849983884343     
  0.466597228518158       0.502985621433827       0.756861919326787     
  0.309344875905821       0.107090111625032       -1.56601108356005     
 -0.165462956562508       0.595787175383380       0.336354440114197     
 -3.838698631415222E-002 -3.164910463334471E-002 -0.352158175915584     
 -0.598394149077602       0.188479187997935        1.00390182650592     
  -1.75130262202924      -0.409577167158134      -3.029528383544861E-003
 -2.258258768188672E-003 -0.174397416965151      -6.599114349830346E-002
   1.25739959143600      -0.436966775333032       0.562977646025032     
 -2.114386969827140E-002 -2.704771039707071E-002 -0.987874240771151     
 -0.937501306233707       6.572259017447782E-003 -0.381585916200784     
  0.129960057706069      -0.253431559883898       7.779346024383313E-003
  0.689889561843274       0.546257899195061       9.178464052624177E-002
 -0.858182870685351      -0.211889836184529       0.599642416892875     
  0.697624093816889       -1.17546667048511       0.271977361384988     
   1.20047794340488      -0.875550885367014       0.710022539414928     
  0.272644393696320      -0.365607396947722       0.383459201708780     
 -0.406126996489183       0.594622370019118      -0.478515031601396     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.430199471782662        1.59974598495097       -3.58766060352361     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   25.2970096925537        15.3272515247979        21.9954940401623     
**************************************************
     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
--------------------------------------------------
  1.185017152768459E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.88318275597265      -0.251594184421566      -0.303219995870127     
 -2.044544648439916E-012   7.86576421840901      -0.115725549133918     
  3.297275453004272E-012  3.241599092985288E-012   7.85771317460668     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.23202968785599       0.224481316171174        2.14787998092167     
   2.15121454402463       0.252238895416481        6.10036871119669     
   6.16563911716638        4.39489994335818        2.15495823672919     
   2.40469546440365        4.31937746321209        5.81642814868646     
   2.28604253407537        4.40441659853783        1.98870866335214     
   6.31865967051479        4.08091628756956        5.75935343526543     
   2.33604148633484       0.181860349825049        2.25845780070700     
   6.32784178458816       0.596820852897815        6.01334246182843     
   4.21582898797242        6.18793596573828      -4.206055412839262E-002
  0.367060977305263        6.31520841183937        4.07942528471851     
  0.283015627182904        6.42035691525243       8.450678660312511E-002
   4.34751426683650        6.23958457437674        3.98300766850342     
   4.27041521430708        2.20007150112293       0.140547291799512     
  0.376885516429440        2.33024391646634        4.13181796298921     
  0.280939832732974        2.46575643084155       0.360029779822255     
   4.30614823571903        2.32847765827318        4.03960974414255     
   4.51594149030878        6.45769559115288        1.95606804639902     
  0.647295110049511        6.09962203843696        6.04619116715526     
  0.170397870969012        6.47985658711965        2.03376532814986     
   4.25372130995487        5.99509087112544        5.84061314497287     
   6.13197163316042        6.38235521674393      -0.158019611265512     
   2.42556787805834        6.22688107668365        3.89540433334170     
   2.31704462542580        6.12410387960492       0.119653685134455     
   6.26594289287878        6.03413212658144        3.97521251993368     
  0.539840688047815        2.13810852776366        2.29544334646875     
   4.61139763459880        2.35211733061723        6.02158648403209     
   4.02881302413823        2.12250546679896        2.12821332801885     
  0.329472686882648        2.57719009924970        6.09761755275251     
   2.40258276030442        2.72090918089273       3.933528884920810E-002
   6.29298684555869        2.34355302226423        3.75788525100783     
   6.17448670539253        1.93956988840945       0.223905606347711     
   2.35894623587526        2.26082409740357        4.50002552540272     
  0.728082961007979       0.518576196732533       0.229144023743896     
   4.33531146159639       0.373561781530321        4.28080299099351     
   7.71650650150039        4.10941667355746       2.015359544885240E-002
   4.31914923359955        4.25833676267421        3.71052134482425     
   4.35028635076317        4.30728513215744       0.208355779197674     
  0.260282505300277        4.36830030274608        3.75786945299877     
  0.186983322537067       0.437244522510936        4.37922579182594     
   3.98954745148774       0.265686394874690       8.643636036080993E-002
==================================================
     Total energy (eV)
--------------------------------------------------
  -277.267813766066     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.225407506420417       0.355415923659708      -0.330392527060793     
  0.923943667649456       0.717738092061435      -6.833349503310911E-003
 -7.573129997488984E-003 -0.584588359135669       -1.88467280919093     
 -0.280666391226340      -0.441437791336977       0.784654984456810     
  7.517492403907485E-003 -0.501473057809245      -6.393670053516608E-002
  0.301812493403127       0.992780163708159       0.391237531515919     
  0.124948944923474       0.626800972186836      -0.566748756185951     
 -0.351366421212924       -1.32797865185753      -0.296422277678193     
   1.88723058811492       0.584113313941452       0.392123331012311     
 -7.984050973148059E-002 -1.252213384472581E-002 -0.301587642919210     
 -0.475506734101881       -1.23064236367498        1.04049368420632     
  0.116957538294772       0.512280212506233       -1.26139745666690     
 -0.946535313427255        1.72174009547301       0.150645917256972     
  7.012135525397362E-002   2.09534008446964        1.34061731836135     
   1.52967188932426      -4.841935993702506E-002  -1.34706095454620     
 -0.494922902392546       -1.20351655790368       5.737758827351969E-002
 -0.998103032607905      -0.505171438187381       0.188871081794253     
 -0.807684070316655       0.143895257874755      -0.604246383180798     
  0.322746451172072       0.377349945928193       0.888038548855358     
 -0.292950776817118      -0.223934836915720        1.61397357829240     
   1.40016182362049       0.702941929677112      -0.626087614198486     
  -1.59349054155984       0.200433710111503      -0.275655268617845     
  -1.22943846892950      -0.377502285198460       0.586795547764086     
  0.925086158826199       0.334024278599973       0.490820098293292     
  0.362119128498931      -0.119494737128446       -1.63901558237289     
 -0.213984910720540       0.489823134976912       1.501120590392664E-002
 -9.386248466322406E-002 -0.203171665688453      -0.524140373734578     
 -0.739617098644992       0.152171592628458        1.09648570788904     
  -1.43413705597216      -0.346996786608504      -4.231074311118624E-002
 -0.328108224474757      -0.368105462061246       5.186848997897943E-002
  0.930369628507883      -0.373696270748385       0.518408545627073     
 -4.612960874519072E-002 -0.106514010385397      -0.846026512172820     
 -0.726149448424783      -0.390737566693446      -0.472781333650512     
  0.195098118239981      -0.699628924771821      -1.198601676458022E-002
  0.737374492202432       0.513250483953756       0.172460360506899     
 -0.765785220614264       0.181817981686534       0.534052397164373     
  0.585702176692720       -1.25182820617917       0.258647003326175     
   1.32470226470232      -0.473085661939360       0.761121846589077     
  0.265897479084659      -0.778979679852063       0.290276341986300     
 -0.328221105457728       0.873331224726607      -0.509345719289603     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -8.13714541336203       -4.02025171376279       0.221591231667186     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   26.7006236135961        11.9770926854638        23.1289247400367     
**************************************************
     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
--------------------------------------------------
  1.190229284019702E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.97245642172356      -0.218047713696908      -0.290404342869880     
 -2.033933227392186E-012   7.89472937037510      -4.660874018780406E-002
  3.242216855601135E-012  3.107788626360690E-012   7.80307580099931     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.20153817104227       0.304812318170617        2.17417213759633     
   2.24998377517985       0.363460614911575        6.06820146980259     
   6.30939335535676        4.36957619442531        2.20690582244514     
   2.50830153175049        4.35428546966888        5.85683085217198     
   2.26266780696722        4.32060077494813        2.00957421645252     
   6.45408263404835        4.07144525310838        5.67495898591960     
   2.27118506322496       0.191576495999643        2.19789412870371     
   6.46576240426110       0.505056486281145        5.98154249471757     
   4.37316280725887        6.26695738011005       2.985479795001946E-002
  0.354461356978163        6.31903836982454        4.08464263216449     
  0.239821098538945        6.45680734009452       0.157970115754157     
   4.35937739683641        6.32303685845190        4.02210945731459     
   4.23017741095577        2.29306747226917       0.130133076314987     
  0.382996328996029        2.33485245503498        4.15652401139806     
  0.323268655753960        2.50046200774468       0.292042173098518     
   4.32468700304993        2.26471161955791        4.06074433548823     
   4.38117917123695        6.61184922782657        2.03584467615013     
  0.489941876818759        6.16722656257372        6.01106097022645     
  0.162334643399117        6.69526327409705        2.18083298832005     
   4.28172349580261        6.03851137691109        5.98260675032787     
   6.37108744082721        6.51281130895389      -0.234866824335937     
   2.27149095611127        6.30369259117455        3.84046534645146     
   2.23579876657150        5.94856022665808       0.216102183163425     
   6.39073811154375        6.36834760548388        4.26529217203441     
  0.698230739196185        2.41522159492773        2.16407437596046     
   4.66613695374790        2.48445079004385        6.02521133563761     
   3.98059784438829        2.26908738310334        2.08038390952243     
  0.301209889562240        2.54519869226144        6.16285508850175     
   2.17966745890978        2.70880445429701      -1.124799063436362E-002
   6.31733534000678        2.29592947637836        3.70738490007914     
   6.34610387231484        1.80809498599555       0.357396135571648     
   2.36542592578611        2.33698236101020        4.25992635894452     
  0.477994233974998       0.494073127037416       0.124199075460635     
   4.28982498882958       0.324560250413952        4.39955058248700     
   7.85511858456570        4.25591529856459       2.332589461719182E-002
   4.29284787299868        4.32569402566841        3.91377672187112     
   4.61834860655897        4.21143781447941       0.361731505958037     
  0.420420109939685        4.32975694597406        4.00912445873658     
  0.324776470112877       0.369576276681645        4.41734232417160     
   3.82895583897268       0.377495916284533       2.532105866386281E-002
==================================================
     Total energy (eV)
--------------------------------------------------
  -277.365548148860     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.468562068642552       1.160316467942531E-002 -9.827358242925729E-002
 -0.168676485843198      -4.094510117720841E-002 -0.348196939136004     
 -0.350537132582963      -0.439931436496036       -1.01935389999972     
 -0.720061072829906      -0.124087318131871       0.246960485529856     
  0.715909579079296      -0.113067867951572       0.543643095635753     
  6.571626087994174E-002   1.28024444417784       0.670384700041741     
  0.252085190798840       0.877860795709685      -0.565455556558268     
 -0.639584572515527      -0.648598952266946      -0.299151988602869     
 -0.875160472323431      -0.207359163452313        1.48015385892384     
 -0.573641248078709       0.727776945652590        1.34451046889534     
   1.62058394331925       -1.77458623137310       0.277253724287856     
 -1.665266068694716E-002 -0.761894913178660       0.289298226437881     
  0.907419806895001       0.404073944760524       0.918048230270626     
  0.400232296418951       0.767616649355649      -0.607951286919479     
  -1.20528828648535      -0.440914471090467       0.312685205270826     
 -0.488457306027134       0.752273849330740      -0.712874786225207     
  0.273702764372732      -0.581209063305784      -0.112377684366187     
  0.501451478080504      -0.145832008285791       0.730000130121791     
 -0.490905706863403      -0.441068971304073      -0.801319746549151     
 -0.365128658996079      -6.374987548325413E-002 -0.651072282647996     
  -1.75105318214743       0.311375692719116       0.334656942263096     
   1.28932459004576      -0.162308003489240       0.175599153469473     
  0.579321149237266       0.738540498033290      -8.416174808509220E-003
  -1.17801958596398      -0.809227509287971       -1.04110839861026     
 -0.398904874914168      -0.686042692439310        1.01019995951838     
 -0.444363309929521      -0.292552669584750      -0.379093549085791     
  0.127479177968714      -0.676855218417836       0.339859866549380     
 -0.970222036948167       2.284009865793509E-002  -1.19233758585942     
   2.34168436280750       0.132772275877639      -0.308970504886222     
  0.154886197138586      -0.121023476422006       0.314222261802314     
 -0.871083055106647       0.979148433574196      -0.652699309677950     
  2.180561459319395E-002 -0.271948383993598       0.640773491764811     
  0.889831509389274       0.369663911891228      -0.213477053958815     
  0.116322152590734       0.521177024993237      -0.267362090420124     
  5.925879592949762E-002 -0.551834465911783       0.615376639966758     
  0.385260645779311      -0.237330880104743      -0.368573530137255     
 -0.154620089464776        1.13359631292344      -0.209572961876472     
 -0.318327177053335       0.216942728771292      -0.204554213035586     
  9.885411168063048E-002  0.940688271537342      -0.315180218342532     
  0.708781012250637      -0.598999935085154       0.132815975140743     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -46.4934016238386       -28.7520174929514        3.89083812344100     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   31.3361791465299       -2.90547175195991        27.8756664825886     
**************************************************
     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
--------------------------------------------------
  1.190229284019702E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.98465608324474      -0.208483783060946      -0.287071529485299     
 -2.027739011462481E-012   7.89974379728355      -3.386385928341616E-002
  3.241345086866055E-012  3.104400644186159E-012   7.79474305463390     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.19887539286781       0.325567729314203        2.17978401012612     
   2.26787984596307       0.383637619153834        6.06461779214885     
   6.33106408769539        4.36472396066899        2.20416357067072     
   2.51781057162493        4.35959161305605        5.86684577142709     
   2.26453188354905        4.30057408982824        2.01975960396233     
   6.47563840691062        4.08514959061196        5.66666140624039     
   2.25911099316951       0.204380438376892        2.18221081836018     
   6.48200500765849       0.483599883901051        5.97780582844399     
   4.39667311294035        6.28138330755822       5.438567213648034E-002
  0.350740597719876        6.32496134823694        4.09397902335271     
  0.238431649946900        6.45141225580074       0.175963301059914     
   4.35664441342791        6.33470431073494        4.03088760295523     
   4.22350601413576        2.31735793548252       0.134862226355007     
  0.389571193210965        2.35080342102219        4.16175929816566     
  0.326094047444098        2.50738135224470       0.275954837013954     
   4.32287136481660        2.25954172744482        4.06054034774702     
   4.33832085369673        6.59712368022909        2.07186212877838     
  0.476932040469166        6.17101508480817        6.03735200328387     
  0.143028205424147        6.71096735272536        2.19551005314308     
   4.26217383604563        6.02887150355539        5.97125250075024     
   6.37134014656395        6.56703471613359      -0.245905776193031     
   2.25621810773940        6.31465410414627        3.83834137018910     
   2.21881394836041        5.93922890734590       0.243345758519182     
   6.37854772874812        6.40559279593045        4.28732800686524     
  0.725287844418725        2.44309312532329        2.18269866956535     
   4.65387477558918        2.50003497599207        5.99528477908923     
   3.97400666530147        2.26397337916784        2.07799820703531     
  0.251120436804130        2.53584422782423        6.14209646930379     
   2.20758012590341        2.71313798716798      -3.264057984808910E-002
   6.30305441206961        2.26801633384995        3.71156075105294     
   6.34399367167800        1.82395936273920       0.363296448397321     
   2.35868980282959        2.34053643623152        4.23433024874175     
  0.452634863573037       0.463965834751756       8.372727610622817E-002
   4.29310122419567       0.309867635544822        4.41315634034779     
   7.88473957428515        4.28651887064768       4.796100671440821E-002
   4.28781185621471        4.34511016038464        3.95105057540619     
   4.66923539568117        4.22698775056203       0.373952627170687     
  0.458897546507520        4.34439265789636        4.06396578545435     
  0.362697372221489       0.390478291941234        4.41541525116001     
   3.82484367653990       0.392760549273669       6.218649671361120E-003
==================================================
     Total energy (eV)
--------------------------------------------------
  -277.282207009073     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.368173937481035      -0.164027829673473      -0.196291449211567     
 -0.288442911678548      -0.149044718569944      -0.430581980490427     
 -0.308838618271990      -0.466554098960215      -0.905998961511408     
 -0.745886141905383      -7.244796107974492E-002  0.191801680429094     
  0.817057091643518       0.112468121859823       0.567113688645467     
 -0.152287485824642        1.22300352601328       0.771501662599847     
  0.205780878385186       0.784750775375802      -0.521955569425927     
 -0.708771795532923      -0.347804377091209      -0.373031769799357     
  -1.10306262512479      -0.243318899464708       0.846557858367447     
 -0.564276499246736        1.08607509874310        1.55311459117541     
   1.45845813817126       -1.61984587159634       0.218413171394125     
 -3.702928390106026E-002  -1.00211112599444       0.421415147985471     
   1.16419806996235       0.177888354466948       0.607093851236166     
  0.180017852685891       0.501959499398840      -0.715211078120781     
  -1.12515438731980      -0.626801188328781       0.773874965819376     
 -0.559268519816887       0.834492847720904      -0.715181985987501     
  0.542449636643795      -0.318063068818631      -0.546906356183524     
  0.463335823058388      -0.138161674882276       0.362379130032958     
 -0.545961024615026      -0.461505569333017      -0.798669311642423     
 -0.264666906706714       0.121403636938106       0.166084025745663     
  -1.58703427889788      -6.524364136899381E-002  0.609389624548897     
   1.33842332183342      -0.151971277598461       0.171323495787461     
  0.652254888884359       0.800179359921303      -6.025673469156160E-003
 -0.889953994633596      -0.891146766228875       -1.16617747661542     
 -0.693430842537857      -0.809950110724164       0.347044528555387     
 -0.396089099389697      -0.251571592248466       0.205695217762617     
  0.159040709720929      -0.619124120896992       0.231350470441680     
 -0.721655448316398       8.637893953546355E-002 -0.745180609916296     
   1.83436901048815       4.078027974099890E-002 -0.299244924305270     
  0.465294563697279       0.150452940680467       0.255571911131306     
 -0.641759643554884        1.01600485150838      -0.658344098696793     
  0.200793944956324      -0.224690749359233       0.772367780738079     
   1.08986361564675       0.910549972513342      -2.446721394220069E-002
  5.354617575741632E-002  0.912797707891957      -0.324206641129859     
 -9.853839845864605E-002 -0.792609074872894       0.581927789370772     
  0.482373986000759      -0.475837340499862      -0.609672614915002     
 -0.246496525264146        1.10320623564294      -0.233942233036759     
 -0.561447323225369       9.241921747315267E-002 -0.358351368995798     
 -7.962941502711184E-002  0.586308613056342      -0.404009593608873     
  0.847073826343766      -0.658396846546915       0.381939333620872     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -50.7717807943279       -28.4018051327239        4.16670844582001     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   30.1481212638486       -5.29644833491626        27.2163332767564     
**************************************************
     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
--------------------------------------------------
  1.190229284019702E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.99273156390175      -0.197275537002138      -0.282922620970600     
 -2.020074503597068E-012   7.90461491823623      -2.031745760675229E-002
  3.242703704791367E-012  3.097401341514701E-012   7.78659365613444     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.19553827795812       0.346339380251852        2.18518326824067     
   2.28203838933413       0.403837444322639        6.06018934989505     
   6.34918392650966        4.35980832685982        2.20098938865152     
   2.52549020173404        4.36539444912122        5.87939266447346     
   2.26736018133464        4.28089927124295        2.03231930448748     
   6.49402228915966        4.10318389241904        5.66163608554326     
   2.24668626543119       0.219460005444645        2.16640279678882     
   6.49257255284540       0.461837927108362        5.97427552738853     
   4.41513729992004        6.29557272641474       8.103649558182698E-002
  0.344966621618864        6.33414972451763        4.10802748477273     
  0.239880734651200        6.44124461377831       0.193948046090732     
   4.35090881557512        6.34422964533186        4.04204837326219     
   4.21592433298776        2.34299038128692       0.141632683519489     
  0.397618714452833        2.36722835783245        4.16625330074555     
  0.325808262818932        2.51207590234728       0.262478693133548     
   4.31750440322200        2.25719463714826        4.05866390634654     
   4.30062361266955        6.57779317753559        2.10615072601343     
  0.468811398243444        6.16722802860999        6.07108713181114     
  0.118839178032761        6.71783663258167        2.20148734007537     
   4.23860109642091        6.01975565278058        5.96092439160624     
   6.34451569817469        6.62269471118624        7.54163385575959     
   2.26058586952336        6.32337704492372        3.83922566996711     
   2.20909718993887        5.94136479587560       0.271074644704463     
   6.34750573721176        6.43027175201994        4.29400963582121     
  0.742510117896283        2.46044062966361        2.20847657448236     
   4.63593747745367        2.51038318054904        5.96948753188356     
   3.96811937309441        2.25184787487932        2.07865651998000     
  0.191430142440804        2.52669458977035        6.10794905190627     
   2.25801727195240        2.71436329485195      -5.855504254975299E-002
   6.29397593155367        2.24215395096429        3.72172248683089     
   6.33215644849769        1.85373724971591       0.361803813667831     
   2.35104365544932        2.33776271563410        4.22372642298371     
  0.445718530661420       0.443071040528517       4.428681088291145E-002
   4.29533649679202       0.311751838132163        4.42572191187763     
   7.91070446502541        4.30862064675467       8.121938281172136E-002
   4.28678117351318        4.35108244280219        3.98001905130728     
   4.71614232704650        4.25588625384713       0.379613772558750     
  0.489657707900211        4.35958552250787        4.11321749383884     
  0.400953975081042       0.420666433558418        4.40718877774408     
   3.83172796980357       0.398462522388744      -6.185530847665524E-003
==================================================
     Total energy (eV)
--------------------------------------------------
  -277.293884891020     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.316320954214322      -0.304263551097680      -0.367480383681966     
 -0.324969243260629      -0.251085377520438      -0.421722183006250     
 -0.258522767931290      -0.450464360777868      -0.842606724144557     
 -0.785572265524114      -1.353651346785546E-002  0.122102628402104     
  0.854388756005962       0.386651834129553       0.529252410439254     
 -0.400186566683049        1.15658221494599       0.876598123589847     
  0.132739625795443       0.621405315002919      -0.480735082931326     
 -0.750029049798923      -2.028861221982024E-002 -0.457130112519841     
  -1.51423703938279      -0.258507653241615       0.332907954785061     
 -0.339176801241705        1.29717736030793        1.54314176907640     
   1.05335538722972       -1.27577630509251       0.245275444976652     
 -0.196283708827905       -1.09827493596589       0.549669955823436     
   1.52124771386865      -5.266263535851334E-002  0.314576959796300     
 -6.587684360804874E-002  0.335357846842658      -0.815306865993635     
 -0.851990155633939      -0.763629979130444       0.885063003796409     
 -0.526919225901645       0.929490273619731      -0.654057058379705     
  0.758067352320532      -7.576468911194134E-002 -0.918645714227439     
  0.331488276974972      -9.188262690573905E-002 -0.187581917199628     
 -0.507773994502057      -0.441893171255015      -0.565698954766111     
 -8.168856497529968E-002  0.311805846444680       0.836426735227338     
 -0.850367634769781      -0.382956407775293       0.825574755526391     
  0.980250473831813      -0.120830108292209       0.181812358878106     
  0.646298631795065       0.728489604173585       5.622839831537739E-002
 -0.302204547379028      -0.895242794003547       -1.17924469675180     
 -0.906459187174665      -0.887963852730455      -0.464776323461467     
 -0.328246694198513      -0.164756474885571       0.766606878593305     
  0.189259036146876      -0.520825970106131       3.025787934486128E-002
 -0.369639053119305       0.147910061784090       0.192673854181353     
   1.00473521103609      -3.141400433598128E-002 -0.216927367542672     
  0.615245927594609       0.391859293533507       0.170618334380684     
 -0.448301071066231       0.934276928380196      -0.570442015876521     
  0.391725280873466      -0.133795598955293       0.836101454621354     
   1.12800921827917        1.00916453902127       0.169541672867020     
  1.692920285043418E-002  0.872570085507956      -0.419518025435227     
 -0.211761742282472      -0.755867221978377       0.507684158017816     
  0.528366291065477      -0.503436519800281      -0.805964053152479     
 -0.305812146690614       0.827760569476643      -0.199157360590776     
 -0.716405072943587       3.462834064888285E-002 -0.487488119973131     
 -0.305006143251265       4.097200784704275E-002 -0.458112118047469     
  0.881167104131299      -0.528706157064222       0.539186549607992     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -52.8020635161052       -25.7058148331024        2.09922371980982     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   28.2398127078429       -7.18838053488509        25.4398819133741     
**************************************************
     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
--------------------------------------------------
  1.190229284019702E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.99788965021401      -0.185555347118205      -0.278730294632070     
 -2.014195964165681E-012   7.90869193378239      -5.837744167482438E-003
  3.228462218713274E-012  3.096283795535430E-012   7.77829911824510     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.19035435997108       0.365791216270116        2.18913402333924     
   2.29293590235673       0.423795721083694        6.05426429906369     
   6.36540349378438        4.35358942033972        2.19604538762997     
   2.53127644942659        4.36940137618002        5.89152977333755     
   2.27198619964076        4.26183818646150        2.04554157568298     
   6.50850003204067        4.12455916742551        5.65917304534179     
   2.23521776832488       0.236455893163286        2.15030982082565     
   6.49840381076407       0.440922791952006        5.96920755533324     
   4.42747266806166        6.30760785848556       0.109230207669178     
  0.337984892529110        6.34547194028222        4.12698416475087     
  0.243749701616486        6.42778380423150       0.213118469250930     
   4.34288299441734        6.34997853305163        4.05494957889366     
   4.20857847536139        2.36881451651531       0.147710311553486     
  0.405573106819784        2.38457614883681        4.16794230501786     
  0.323545257834177        2.51594850288361       0.251586517986540     
   4.31005938178285        2.25579809970059        4.05586995092170     
   4.27084703856264        6.55485521980014        2.12665957307404     
  0.468123006958516        6.16091000040530        6.10573799035112     
  9.078583805974974E-002   6.71230374314545        2.19984452303993     
   4.21002626968417        6.01699754516402        5.96238427276103     
   6.30200782009243        6.67275809319993        7.54959269186371     
   2.27936407762603        6.32890578427536        3.84252877089401     
   2.20668312674815        5.95115370637695       0.296547011145119     
   6.31265641786195        6.43956292003536        4.28418767384239     
  0.745114727101320        2.46636935501405        2.23053673741748     
   4.61168039340631        2.51554668858478        5.95161329961786     
   3.96324874358226        2.23389692268636        2.08349695094913     
  0.127585145361045        2.51899087296589        6.07297249249093     
   2.31903064088375        2.71514795641530        7.68857914241797     
   6.29415814018055        2.22302531230303        3.73622879716948     
   6.31266458657318        1.89748504640441       0.353405994731254     
   2.34665179516045        2.33542034183067        4.22556519095892     
  0.458095165692142       0.437433705438168       1.004321784405425E-002
   4.29694711331214       0.329037696251562        4.43501418894796     
   7.93120164668907        4.31750732499949       0.118540482552658     
   4.29118559617120        4.35001819668403        3.99954438346202     
   4.75227297220480        4.29452382819447       0.377927744306378     
  0.507888482722987        4.37422253134317        4.15726710556527     
  0.433125497096200       0.450797128584989        4.39541420582080     
   3.85297871421599       0.396932069112864      -9.493026019718895E-003
==================================================
     Total energy (eV)
--------------------------------------------------
  -277.301577244260     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.283305583228250      -0.382119331988523      -0.526786215603158     
 -0.271236560046284      -0.345869041341502      -0.385779128008419     
 -0.218023805225391      -0.415196786980383      -0.729240720081739     
 -0.815329570903463       7.074334061824769E-002 -1.400474710938921E-002
  0.853906259602353       0.625626272364690       0.520907433461378     
 -0.657394289828529        1.05693449595403       0.922204699665100     
  6.378379821440423E-002  0.409901800980712      -0.407703860273926     
 -0.759170703897732       0.307908156676386      -0.604738488049105     
  -1.88365767549957      -0.199831267143996       9.381186617952707E-002
 -8.551612786835368E-003   1.35257074643450        1.29702658255524     
  0.747098893152652      -0.801777503920630       0.336955761732585     
 -0.462954312517720       -1.01475017575212       0.560702808180506     
   2.28091364741530      -0.446959852930974       8.628458736266413E-002
 -0.306815495103344       0.197529024766981      -0.833013106513150     
 -0.625509194429067      -0.895815579777583       0.820114182543900     
 -0.391254933110133        1.14627142366771      -0.584072390287471     
  0.926298163082837       0.112383608349838      -0.934434141821151     
  0.169360479800335      -4.128360170706583E-002 -0.754646396528862     
 -0.406002748538174      -0.405709539913764      -0.160160899224371     
  0.100340414677271       0.461852104103080       0.957182161151242     
 -2.942646490818586E-002 -0.656706324971430       0.989627327473250     
  0.464243183599697      -7.150726708238854E-002  0.210686836679857     
  0.590855284737757       0.627467651928380       0.120150137280826     
  0.286448917730641      -0.824957829450425       -1.04870915389576     
 -0.961431502043290      -0.877837622223438       -1.05182950640308     
 -0.176368039009029      -5.226189885236654E-002  0.998226587143281     
  0.198428255263223      -0.395198304963505       3.250658234229937E-003
  6.592341707672980E-003  0.188782704562265        1.01562185505582     
 -0.292710264194345      -2.552258892230203E-002 -3.002987819722563E-002
  0.607171750202194       0.563361848709382       5.294759413436357E-002
 -0.160170078359690       0.790916497870614      -0.422403582827183     
  0.478871567421025      -2.460952510130975E-002  0.840958464122872     
  0.972516894228318       0.825283070625569       0.369088090296978     
  2.103485215287554E-002  0.473797809313782      -0.512830971267664     
 -0.251336911755739      -0.591883591570363       0.389798919752008     
  0.535415264384997      -0.465667219750693      -0.918573474495831     
 -0.460630914720295       0.428115626924590      -0.160865616134273     
 -0.785680625310419       2.817401098113196E-002 -0.617141834117633     
 -0.481162363969906      -0.495284331462204      -0.493293398515453     
  0.822565804959617      -0.242923302059918       0.600550154098913     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -53.9044197074265       -25.7317250304357        5.83831024189894     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   25.0521313176467       -8.68520399988639        23.5571865818467     
**************************************************
     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
--------------------------------------------------
  1.190229284019702E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.00046407379418      -0.174226997457117      -0.272958127234591     
 -2.002667080411020E-012   7.91230689234829       8.546981184729126E-003
  3.225517372769666E-012  3.092822541201269E-012   7.77016543963701     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.18344703270564       0.382305816636244        2.19385128778375     
   2.30126000712260       0.442563588662393        6.04897362285810     
   6.37872126708797        4.34537388140485        2.18951111909365     
   2.53541252130222        4.37233913080483        5.90403041342319     
   2.27934315889020        4.24433250656664        2.06167815686212     
   6.51743137722843        4.14613171075157        5.66078286466385     
   2.22435176563792       0.255389614208249        2.13380486832421     
   6.49948910660954       0.420393191739418        5.96287931165514     
   4.43331550082942        6.31826555097389       0.138737519421113     
  0.330568066665276        6.36065911054040        4.15014156805272     
  0.248860861335662        6.41166823282324       0.233187075230407     
   4.33135907422593        6.35229254619322        4.06880803910179     
   4.20455488324388        2.39179536873095       0.154016627875387     
  0.410954798021834        2.40266821049754        4.16666598429200     
  0.320325592705209        2.51845211585081       0.244472122933709     
   4.30184542440269        2.25664292410114        4.05335671874538     
   4.25280491864103        6.53650001992315        2.13334305908125     
  0.471647872943263        6.15398786214489        6.12850376737380     
  5.800365790200366E-002   6.69730683673777        2.19863802666107     
   4.17978179639256        6.02054808502561        5.97747917465767     
   6.25678927972848        6.71041369275212      -0.194543851635604     
   2.30348043838126        6.33167071003501        3.84864991435593     
   2.20957969471429        5.97186897065270       0.321993073657864     
   6.28293197851929        6.43565967653112        4.25840498410342     
  0.734103103190170        2.46140642507279        2.23931156672639     
   4.58378304201052        2.52045568611868        5.94942822571897     
   3.95875390586022        2.21189647530355        2.09413660244256     
  6.403011544227402E-002   2.51466641675278        6.04802665352882     
   2.37235100012301        2.71526757256170        7.65205287027054     
   6.29996408159186        2.21143339392145        3.75644237722051     
   6.29178712989851        1.95294527019218       0.341346806766976     
   2.35519460361425        2.33304290490564        4.24450186318090     
  0.485418122454943       0.448427701018617        7.75123647932968     
   4.29743254093849       0.354570154258324        4.44052992107838     
   7.94267083379949        4.31396691235834       0.164003482441957     
   4.29815504096382        4.34413389618560        4.00728809411635     
   4.77678679164812        4.33853776789044       0.372582239141540     
  0.513525107685051        4.38956961795714        4.19603949008141     
  0.454040416846753       0.473812064566696        4.37854109292495     
   3.88606585970559       0.390369202924412      -5.072660340009873E-003
==================================================
     Total energy (eV)
--------------------------------------------------
  -277.303879514613     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.270626036868110      -0.375918211792341      -0.651189397007253     
 -0.151118432919750      -0.422571596048147      -0.323574765730718     
 -0.200506437166099      -0.366907879902913      -0.577292432145314     
 -0.849927605030771       0.136088318697383      -0.179806423262769     
  0.795146593496756       0.790050937290319       0.502496955058148     
 -0.888670249091192       0.935471195360924       0.936451687369871     
  1.281405906598716E-002  0.188621191240396      -0.333298674879247     
 -0.721548182589663       0.573015618233080      -0.703367471744178     
  -2.21413357089921      -0.119894352421481      -5.369335532789826E-002
  0.239191108889776        1.24525671125841       0.862719362916075     
  0.623889198569501      -0.291078203616399       0.391897756664984     
 -0.585120310782229      -0.855057456267589       0.470384380084128     
   3.17873116497211      -0.828731373915309      -6.706347015676452E-003
 -0.431662812862871       6.494254220388711E-002 -0.714266705441213     
 -0.555768262068029      -0.986344671121660       0.669974835293613     
 -0.127301692083994        1.37309334653484      -0.372364387622811     
  0.952925961971429       0.247918508704526      -0.664537101323626     
  1.002558266193074E-002  2.342809817939550E-002 -0.930955967570823     
 -0.251584770650502      -0.338065549142056       0.148003495960584     
  0.255785726491875       0.610167595956512       0.747938174522789     
  0.780788756161833      -0.784415366322063       0.991198212757773     
 -2.906805128420780E-002 -1.377758425086883E-002  0.220342440834749     
  0.458116438415958       0.458206821650962       0.182572637765455     
  0.713682763971860      -0.682169858520340      -0.793642537497394     
 -0.866113365355116      -0.790125283729832       -1.25151543557083     
  3.775021876373817E-003  6.631718032914008E-002  0.928939449299666     
  0.195205805076160      -0.253255267837329      -6.386524807821579E-002
  0.375868045361725       0.170838245174454        1.45018696235588     
  -1.51062851516761       1.449890879953051E-002  0.168851968541171     
  0.498377684953102       0.658423815447618      -9.811602158187302E-002
  6.658113157375238E-002  0.556064304994201      -0.211490290532637     
  0.231648213221955       9.427065889950895E-002  0.756184819307151     
  0.663226831024468       0.411267613806737       0.570193183343665     
  6.601149425562450E-002 -0.117863140696458      -0.582451795000375     
 -0.187735145100608      -0.275991923589690       0.203088181019771     
  0.500358745686490      -0.354728325407268      -0.927733985144505     
 -0.594338011017500      -2.219470550362798E-002 -8.327210993944126E-002
 -0.768909005138596      -1.623840447996331E-002 -0.755900590322979     
 -0.559962937539499      -0.829207306217321      -0.485940500807661     
  0.602449262566999       0.102015463940734       0.557773129152844     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -51.6686798978374       -25.9314719029008        10.1791034629801     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   21.8785729347338       -9.63024685169404        21.8526506887924     
**************************************************
     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
--------------------------------------------------
  1.189081702946543E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.00093660512280      -0.161941684418960      -0.266034447444138     
 -2.001485577518599E-012   7.91491539217294       2.277770014387899E-002
  3.222286874919318E-012  3.097929137485962E-012   7.76238331837923     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.17603248946689       0.397844201426343        2.19805835776970     
   2.30810912789862       0.459261997147915        6.04301968656641     
   6.38780223838160        4.33498977823915        2.18314133856227     
   2.53629913063714        4.37416864817779        5.91589870402520     
   2.28832670462014        4.22823775452583        2.08065343486372     
   6.52146414313687        4.16888649586376        5.66499446105477     
   2.21330447403357       0.276512272926291        2.11719644313915     
   6.49682918724372       0.402430789723950        5.95556888748712     
   4.43264933813178        6.32817705776669       0.168367972836747     
  0.322801862230419        6.37759761595791        4.17633704449815     
  0.254634689827194        6.39606893434987       0.254052355168784     
   4.31891256849880        6.35130156341701        4.08513865161975     
   4.20666966440591        2.41402519983877       0.160897848829633     
  0.414793616305865        2.42067286665298        4.16438027474921     
  0.316856693902366        2.51937348852909       0.240227458640270     
   4.29215907483925        2.25999773266245        4.05089058276844     
   4.24833882554195        6.52270214000222        2.13106385305840     
  0.476136719961854        6.14605247366479        6.13872961436643     
  2.404567672118162E-002   6.67559691217254        2.19924050551239     
   4.15351169704369        6.03424977088692        6.00798264555500     
   6.22321227561666        6.73441593167730      -0.142607878771246     
   2.32688875701264        6.33435404702104        3.85710397872198     
   2.21547663165631        6.00097693981012       0.347410776059725     
   6.26457768866135        6.42473540339675        4.22287715126159     
  0.712640309073043        2.44164179905652        2.23148740833969     
   4.55462104950057        2.52631801363917        5.96247164658792     
   3.95469104037158        2.18542590455311        2.10614788497461     
  7.566093162314782E-003   2.51124791482443        6.04257960454998     
   2.40289392486775        2.71279709626584        7.61880392763428     
   6.30953841083364        2.21191339169930        3.77710979221333     
   6.27097887509182        2.01627919618795       0.328811973321948     
   2.36636523391356        2.33092299647410        4.27779184723448     
  0.523713135451114       0.469790076388526        7.72234411728251     
   4.29944318872780       0.381753532752112        4.43674159504621     
   7.94931875910890        4.30273120753073       0.214061614657162     
   4.31244358913124        4.33723540538277        4.00135962540278     
   4.79176971961727        4.38304641118665       0.365214410590361     
  0.508113205615349        4.40499450428814        4.22571928821350     
  0.466324337113727       0.482303354883903        4.35839533688766     
   3.92714245924508       0.384115779961131       8.406896684474823E-003
==================================================
     Total energy (eV)
--------------------------------------------------
  -277.366016842392     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.263441810389693      -0.358528360590671      -0.694779172632579     
 -1.122643172094961E-002 -0.478279885648460      -0.248522242602542     
 -0.173609637687169      -0.297833056425666      -0.361571331848114     
 -0.867048728474957       0.213576692413878      -0.339222450690522     
  0.672247559832346       0.872180033263786       0.459769425191719     
  -1.06359040059797       0.815132822568373       0.924710023118879     
 -3.655034094129498E-003 -4.294837614328490E-002 -0.263890236733244     
 -0.644910905305833       0.712602631947635      -0.715333426877303     
  -2.48634775359765      -3.744056771787723E-002 -0.161418456295948     
  0.398963789986076        1.03918506281658       0.254616213955238     
  0.580248702963372       0.192838273684040       0.340294863796728     
 -0.604623414282739      -0.646743524925276       0.246982401464382     
   3.75012063873053       -1.14430090070444      -0.118525809356632     
 -0.545054152000904      -0.155001711963906      -0.474427716182648     
 -0.538405946629801       -1.00376637149619       0.569491742086730     
  0.242271022871241        1.59824411833980       3.239366988281986E-002
  0.928922967685813       0.330125432452873      -0.341311165050174     
 -0.120861317193365       0.103358877837176      -0.661293777249287     
 -6.780741192115905E-002 -0.271144738219680       0.351194904860890     
  0.387554674843966       0.708648876490968       0.443880044953215     
   1.37312677238952      -0.834127845512090       0.878396969782017     
 -0.364776357567058       2.141124759523943E-002  0.254496573917281     
  0.360671760738392       0.253577981818315       0.209586227952181     
  0.893395506938011      -0.514387371360585      -0.451070366322135     
 -0.662407615636112      -0.641306640623862      -0.967080048365285     
  0.187175219900919       0.183886010483090       0.532913319551441     
  0.158226926420427      -0.112757726123035      -5.822307002727953E-002
  0.679081773824866       0.116418592224708        1.25273298323593     
  -2.28119551988875       4.560336232064830E-002  0.401845523599458     
  0.346778637668267       0.672814765636848      -0.243420431086140     
  0.249400134076703       0.276163442802480       1.916733245058101E-002
 -0.165476318677134       0.226002054380789       0.572549835605580     
  0.295288943580366       0.157794829156559       0.731807828245273     
  0.119572504138751      -0.649002957390280      -0.601508393880239     
 -3.298749078054425E-002 -0.122865687855596      -3.668032119220439E-002
  0.409741147573394      -0.276094448018143      -0.824463338347629     
 -0.772175087107016      -0.314457177334941      -6.828643705839819E-002
 -0.678587764321711      -9.247542612366458E-002 -0.893401934875291     
 -0.558500623181552      -0.865423128971496      -0.428455583471486     
  0.346084009075792       0.319395532092182       0.470890962437671     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -48.5756346857647       -27.3714101847564        13.3451812503613     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   19.0270077896559       -11.5680417200677        21.3836333680894     
**************************************************
     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
--------------------------------------------------
  1.189081702946543E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.97883192819427      -9.600692240118530E-002 -0.206992995125863     
 -1.981259736820839E-012   7.91835784851779       9.399093010387360E-002
  3.198297904365688E-012  3.073512228852600E-012   7.73457743484417     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.12799915938675       0.457281558647643        2.22000397829221     
   2.34318750423069       0.511221577873758        6.01095373171278     
   6.40558019045318        4.26605891224863        2.17181138322599     
   2.50196562613849        4.39253684255389        5.98196785588627     
   2.33702522568970        4.18963306618475        2.19521383930861     
   6.46564699826441        4.31240310624853        5.74203440613284     
   2.15730864960651       0.371800392373082        2.02885477206484     
   6.43356174568992       0.341176874569625        5.91845030370469     
   4.33086592194963        6.37675559357609       0.317146805900723     
  0.299615720213855        6.47966136317689        4.28785502679969     
  0.294343056356906        6.33290800688908       0.383984737303836     
   4.24783504678938        6.31604534707959        4.17507897747902     
   4.30218220243756        2.48294897712219       0.199519171035240     
  0.401966453992919        2.48509264274649        4.15109938847457     
  0.295026806335449        2.48766535147198       0.240840170732704     
   4.25639772504329        2.33602527912558        4.06927677941218     
   4.37183849373993        6.52340630144833        2.22873718219923     
  0.449507700958266        6.16726323715619        6.16620702011357     
   7.89544023141272        6.42606247635098        2.12484018775788     
   4.11587979431920        6.24644908489084        6.13624092538089     
   6.35436055923256        6.68953809119297       0.247657419436358     
   2.28095698462126        6.34867186482587        3.97938361727949     
   2.28024731551384        6.14825862180751       0.530193555817947     
   6.31410060847521        6.30410773229164        4.06218629054134     
  0.523404102412201        2.23929801303256        2.12709291970303     
   4.43272121075565        2.56139736843815        6.05251227586010     
   3.96179932481195        2.06793291515839        2.12927565867371     
   7.91623285684040        2.41203475040706        5.92392190038544     
   2.15798768512158        2.65572492260514        7.61678309120918     
   6.34238149614331        2.35113718266015        3.85337083481788     
   6.22254580062906        2.33145496059199       0.348890464941480     
   2.32347779705327        2.39434256631050        4.50945624282990     
  0.696013830681114       0.533363722957212       5.626714102675419E-002
   4.34387126864439       0.337017805598458        4.30305609559375     
  3.965863763052948E-002   4.40672547620969       0.615530973258238     
   4.40292816693585        4.30267454478207        3.87240938178689     
   4.65473151408490        4.43371158475883       0.330214218457970     
  0.370051154704463        4.43473158470174        4.17629544801883     
  0.455604503532446       0.464246323238174        4.20909619952812     
   4.15424860378418       0.429959521928190       0.134614615091288     
==================================================
     Total energy (eV)
--------------------------------------------------
  -277.672891754897     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.267206435339046      -0.508717143219037      -0.589539849719129     
  0.413608975277046      -0.616695539161792       0.277022959343176     
 -0.522112088289010       0.635394238550235       9.361366156303610E-002
 -0.518375183802004       0.494547315771883       3.143818178965849E-002
 -1.077499218676606E-002  0.684523156903184      -3.260312239902510E-002
 -0.868953015426353       0.109980649396538       0.607331464720184     
  0.410525491717030      -0.707484248287196       0.332624703995988     
 -0.459769919297982       0.347120477758886       0.177810432949567     
 -1.317075358292069E-002  0.156391760709632      -4.478297231927504E-002
  0.703686422954239       -1.45827048437940       -2.09611697816942     
  8.921991181736266E-002   1.25809182836293       0.546736462157265     
  0.576170439674231       0.248506487415353      -0.764725907148384     
 -0.255651790645014       -1.44668989373799       0.312238229660528     
  -1.34356922262263       -1.27898499903520       0.204741568438311     
 -0.760253845856970      -0.557891603473746       0.684331058931474     
  0.881174313554650      -0.110501397213359       0.573285175328844     
  8.638416321001222E-002  8.271399107197955E-002  0.130888607253299     
 -4.784902927060211E-002  7.424160497441673E-002  0.959756389576587     
   1.09703749370680       0.229899138127582       3.510894805813277E-003
  0.237644708618940      -0.238439342794861      -0.453146903666511     
 -0.875394957300845      -0.114913631857308       -1.01497481031180     
  7.670263809372128E-002 -0.134856864112835       0.100478860875755     
  0.314404741742559      -0.270994797770973       1.178704966317062E-002
 -0.662156911850052       0.124682933889223        1.15340943878468     
  0.324697840000247       0.376105991493122        1.61163056875950     
  0.410876507674460       0.267603743522007      -0.851964134938535     
  3.303265568947539E-002  0.921382187456425       0.150156748279659     
  0.219336997021758       0.104424699624202       -1.34932213907519     
   1.73864989009850       0.374755455725502       0.600875082444984     
 -0.429991240134426      -3.562164358795760E-002 -0.225088528983253     
  0.668631974781008      -0.731257282722464       0.415071436651919     
  0.178795486057586       0.485325590151017      -0.940010456536086     
 -0.933871675165272       -1.11793195827219      -6.730107236270320E-003
  9.613580682426145E-002  0.581810155506462       2.147710793527481E-002
  0.509903896666933       0.325266375292272      -0.685124248752024     
 -0.507127870283203       0.378471669293103       0.181371695034972     
 -0.580195470830597      -0.203831694512617       0.300092954139911     
  7.816422888548848E-002  0.200719563320095      -0.421017792541325     
 -0.299616839529634       0.630633046877250       0.417341262077260     
 -0.320793123009795       0.441555607765595      -0.423101633602062     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -46.2989093872942       -21.2978958553549        31.5976990387311     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   7.47716349524304       -13.2064234373248        17.7174472249420     
**************************************************
     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
--------------------------------------------------
  1.189081702946543E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.97229039750555      -8.266324215203016E-002 -0.193621326218669     
 -2.000587632485945E-012   7.91734094775206       0.103419938543999     
  3.341704430588694E-012  3.434346475452007E-012   7.73260556154887     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.11840881191816       0.462608184532513        2.22146130459469     
   2.35113665807792       0.517241143760888        6.01005908845304     
   6.40348648402600        4.25520358940474        2.16966938726476     
   2.49091838656873        4.39964118535276        5.99383219193405     
   2.34841397070985        4.18771156174948        2.21759678060185     
   6.44326413702466        4.34296446583903        5.76392097803791     
   2.14777623446939       0.384682555566604        2.01416740301485     
   6.41501372441321       0.330987358677443        5.91376198635522     
   4.30530064357563        6.38583602615252       0.340269811384465     
  0.300141023719100        6.49161862400800        4.29470204751454     
  0.304015064929771        6.32695321680974       0.409252340878987     
   4.23782471348728        6.30979595041982        4.18594045899908     
   4.32552974449952        2.48904881508962       0.207785680099713     
  0.393565060594136        2.48840675900752        4.14884857606188     
  0.289747353411057        2.47563338631326       0.244247030800177     
   4.25815751800101        2.35601970572345        4.07696191922452     
   4.40207222470471        6.52960652497464        2.27143718052006     
  0.444092164792934        6.17629012343038        6.19450182203043     
   7.91042513151215        6.41715249754978        2.17556915718616     
   4.11832147929391        6.29760006904394        6.13267161933133     
   6.38811322376276        6.66836392546944       0.292473188911382     
   2.25119715777945        6.34815140721907        4.00967089861553     
   2.30070169822959        6.16122761809882       0.560337321553662     
   6.31925588213456        6.27964113971736        4.06366888627187     
  0.497294125313019        2.20604370600030        2.14279656203350     
   4.42973888888349        2.57844058250458        6.03578841339454     
   3.97101482795269        2.06874933200205        2.13832930987567     
   7.93055431420126        2.42720829366768        5.91781516254553     
   2.12906027619322        2.64300118757942        7.66134558307219     
   6.33403110264106        2.38595123184461        3.85804538880261     
   6.23452414176087        2.36267504106876       0.376192094387368     
   2.29760917947263        2.42635427301004        4.52626402598498     
  0.697914789978060       0.504233291348953       9.476487511625867E-002
   4.36254713903610       0.327072800705353        4.27042949428275     
  8.054086229425093E-002   4.41979403584271       0.605618316028009     
   4.40588102626537        4.30650951576749        3.84198508849892     
   4.59357241714584        4.41765671656245       0.329522080225252     
  0.336738702313912        4.43606893801137        4.13740290537164     
  0.439390418896792       0.492520112105691        4.18818086396982     
   4.18981217493336       0.464231961992795       0.147090744664073     
==================================================
     Total energy (eV)
--------------------------------------------------
  -277.590880872420     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.312830177624131      -0.486959219419254      -0.526032912973254     
  0.346711768778559      -0.538001672835075       0.294576996281676     
 -0.495026261288303       0.821848398021206       5.395932250443740E-002
 -0.489183298325458       0.449646277182559       0.242086490526402     
 -9.850982323856586E-002  0.621508017159781      -0.149584153984577     
 -0.670677729089401      -4.454112863324455E-002  0.533286829435053     
  0.599621059162310      -0.674668963798222       0.533018969870900     
 -0.420940372079280       0.356875028679386       0.266209019194011     
  0.399295180011075       3.723825839620831E-002  9.031509723748768E-003
  0.584907852438024       -1.58144685470114       -1.70779350899188     
  0.275420125054225        1.50055327192061       0.558700130134561     
  0.609123444359536       0.380732319766318      -0.839156226731095     
 -0.706544504818965       -1.58784228097777       0.231654081335336     
  -1.46146952003717       -1.06802673080428       0.235805658841458     
 -0.961668013644256      -0.482452532559528       0.689274330044408     
  0.762382075928175      -0.433660299186592       0.375873615401723     
 -7.340153893627682E-002  7.091340117569362E-003 -0.525282987464629     
 -3.257560637724392E-002  7.164072275196824E-002  0.531377080771143     
   1.06877555823048       0.342296984168679      -0.358026618334932     
  0.179512423164405      -0.423542982868380       3.598591800515426E-002
  -1.33567881363747      -1.871362780482281E-002  -1.12897190720411     
  0.582032243328955      -0.121530447252002       4.848245993275199E-002
  0.178465038398393      -0.242092896572035      -2.170087773058045E-002
 -0.916443502577069       0.212738708071161        1.29702921744033     
  0.293788219716504       0.593074610493452        1.29933356279625     
  0.405539477525197       0.246601423931924      -0.489881116093231     
  8.698405300925208E-003  0.957495023679319       0.205956084924077     
  3.988610437801026E-002  9.579863795223673E-002 -0.915174806947555     
   2.42983914984500       0.446719349515520       0.308358124096061     
 -0.490262235253470      -0.190592022881098      -0.189812207999632     
  0.518837102427726      -0.694883106595818       0.270982972373745     
  0.597464662212070       0.363546755376659      -0.987883951143642     
 -0.975865019233640      -0.807958668016576      -0.345411362651481     
  1.614432724666221E-002  0.944400354984962       0.177742538708495     
  0.330094796315382      -0.260031422538022      -0.533383095948149     
 -0.606705798538415       0.397725957615400       0.363219396302885     
 -0.423693149420638       0.385181402857890       0.316522554209007     
  0.204256146778743       0.238053675876063      -0.220294386265109     
 -0.250681505170363       0.172732061708348       0.556790090251026     
 -0.332025336647972       1.030400552895424E-002 -0.496566854283438     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -37.6407025079256       -20.7168719923113        31.5571344134231     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.79483612477540       -13.1560027629882        16.4905906194748     
**************************************************
     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
--------------------------------------------------
  1.189081702946543E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.96332835526620      -6.955974742346410E-002 -0.179807545537210     
 -2.001747047937997E-012   7.91481510089869       0.110834957529876     
  3.392001279195837E-012  3.555996228777141E-012   7.73127102603694     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.10884748582687       0.466070109994010        2.22109121298339     
   2.35786929613764       0.522476239978384        6.00968862343885     
   6.39819806166197        4.24662186923929        2.16651134056555     
   2.47682260943529        4.40640544537765        6.00465670779818     
   2.35931133955003        4.18463187018097        2.23770123675701     
   6.41609537902881        4.37314720167012        5.78696415840585     
   2.14033869385808       0.396109276467239        2.00157184300309     
   6.39342587054895       0.321249579231773        5.91165472437745     
   4.27828206177046        6.39402051113961       0.362270003035620     
  0.302942567589594        6.49861926618511        4.29649455341288     
  0.315678112275114        6.32323863418942       0.434606735932727     
   4.22633117172884        6.30342142392397        4.19249398302794     
   4.34750330742845        2.48978801419256       0.216681247059285     
  0.381192746949128        2.48952737301248        4.14588374236507     
  0.282758835301003        2.46260586032446       0.247572144571003     
   4.26117818483301        2.37625433808796        4.08595450566893     
   4.42853903379786        6.53181331989638        2.30769066481212     
  0.438037703316854        6.18586380509847        6.22714603716172     
   7.94052967645093        6.40859854997911        2.21487687315558     
   4.11953864221229        6.34000313667400        6.12763591760946     
   6.39763833321152        6.64509602216872       0.319924796778592     
   2.22895796904794        6.34728580531221        4.04289196782749     
   2.31921389542021        6.16570342391446       0.588717549515396     
   6.30874014477522        6.25669999643648        4.08211506920651     
  0.479802028055336        2.18131824164204        2.17905419347508     
   4.43318736127437        2.60104655381003        6.01154556241248     
   3.97926592930330        2.08217372237042        2.15174594740842     
   7.95000210153589        2.43916589565268        5.89883762703526     
   2.13343242679947        2.63356210265925        7.71169505768939     
   6.31369734440857        2.41549971861885        3.86003168275945     
   6.25397536630247        2.38203690815689       0.408347745080838     
   2.27614879065311        2.46102101335169        4.52642853564006     
  0.681324355253215       0.462842674816369       0.128793851269073     
   4.37861289291324       0.328694922254965        4.24361565166481     
  0.123277584162837        4.42831277431942       0.583275175031554     
   4.39617818432300        4.31484792378128        3.81689827229815     
   4.52239910853018        4.40609677135071       0.332437218005317     
  0.307404632438194        4.44045638157506        4.09421775370328     
  0.420542639799055       0.525544322520144        4.17733058563849     
   4.21959622263560       0.495651310901846       0.151838153791350     
==================================================
     Total energy (eV)
--------------------------------------------------
  -277.593497310929     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.373972951647809      -0.461087996849272      -0.463174978023731     
  0.240932976426542      -0.421792841675936       0.300788534636428     
 -0.455872255098300       0.999696565723616      -7.281344645870319E-003
 -0.487438450687715       0.397792860487606       0.459275736409720     
 -0.209949320586167       0.551192384652200      -0.300079540811641     
 -0.440151025643308      -0.159871873910621       0.497119911019719     
  0.764000367540451      -0.579510539933252       0.698017340831076     
 -0.367344291622934       0.339553146364525       0.335574207719640     
  0.900352494579933      -5.312303461667553E-002 -6.218229975541409E-002
  0.268799640186545       -1.60027576096832       -1.17554285336187     
  0.311477866507933        1.60464099584743       0.453218877003831     
  0.678577560348828       0.606993933914664      -0.784569426948996     
  -1.17796385203201       -1.55598639778990       9.063563227289634E-002
  -1.46362850102082      -0.680315913698734       0.273857350650313     
 -0.612397831238233      -0.381588337643606       0.658973827762268     
  0.634279746456205      -0.684040441279529       3.643117687485611E-002
 -0.235952085261087      -3.707659820480953E-002  -1.07937885329716     
 -1.584900242801528E-003  7.613054819262541E-002 -2.910818198950917E-002
  0.891548762871058       0.481354482621315      -0.620215264205324     
  0.104281483405757      -0.545804110392928       0.473060074938636     
  -1.48292555249496       3.853401626349397E-003  -1.10033737366513     
  0.967332129632934      -8.469834756068444E-002 -1.103103551846467E-002
 -0.113710613353484      -0.174014592888733      -3.795941729884220E-002
 -0.863803613780489       0.313384301868499        1.30454852238743     
  0.245686626324037       0.759838505081652       0.464526047210759     
  0.424076296480969       0.220423528375514       6.966140173575563E-002
  1.668911824894967E-002  0.891020617098456       0.177919419388101     
 -0.118379403823719       0.108120408904523      -9.702260752069249E-002
   2.38440536049105       0.321804746267660       0.129794480874794     
 -0.443450502709266      -0.293463822636332      -0.149081427919221     
  0.329020878958651      -0.630502209543014       0.104416593315358     
  0.890540253989628       0.213729278958750      -0.924616735342888     
 -0.900651201230162      -0.345619778234737      -0.594181036489654     
 -7.558921509260964E-002   1.08285914869041       0.300779114724080     
  0.115543149145302      -0.760181623861555      -0.333785893139006     
 -0.629808065975390       0.377017478475366       0.494696375040683     
 -0.212409076364394       0.799823421771260       0.325779441637668     
  0.305566278552963       0.167755747505491      -1.025031924099138E-002
 -0.201509582879426      -0.466044904947632       0.659279827277161     
 -0.350604700359349      -0.407002965078317      -0.528938859339966     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -30.7760487880034       -18.8446447648187        32.5525721502731     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.24127935056847       -12.2397453773899        15.7156669206051     
**************************************************
     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
--------------------------------------------------
  1.189081702946543E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.90370186874714       1.377378966292776E-002 -6.943268188435926E-002
 -1.989084368371752E-012   7.89363785906733       0.151845289594967     
  3.420207409373158E-012  3.586312786489987E-012   7.74880808990782     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.07848149728910       0.475949979521562        2.22449520319476     
   2.40005319256618       0.535737620864929        6.05763887875916     
   6.33571254496124        4.25986536131660        2.17596202812434     
   2.35087242145230        4.45008791258965        6.12398742675928     
   2.39651415133878        4.18872979651498        2.33539235143478     
   6.24158754750134        4.54348836388911        5.99436016625880     
   2.14349207225627       0.453545090165581        1.99845858236717     
   6.24382684478677       0.275996298325780        5.97019805591221     
   4.17471558534404        6.42241318037140       0.485641220925640     
  0.315813138934265        6.44970286765198        4.30176012479446     
  0.375037573094201        6.32896404256934       0.567483694367484     
   4.20391976877900        6.32264587642799        4.22549228692388     
   4.40212605174312        2.45629117234579       0.274645637434457     
  0.275374133681133        2.47937282869208        4.16589686795219     
  0.268751684084660        2.37217811443700       0.286905569490463     
   4.29407177321732        2.46602990703019        4.15773223038396     
   4.44498937386273        6.53904904621407        2.31711462923275     
  0.414670904922438        6.21854295669396        6.28166161213203     
  0.303493428145086        6.54642248315576        2.39751664391980     
   4.11543873744254        6.43270807377524        6.27108447288531     
   6.15753271577245        6.46482690720475       0.269105285060379     
   2.30269494321985        6.34765278056420        4.27664782834923     
   2.25644314155392        6.19392542893103       0.738605485688643     
   6.16177654749589        6.26894491058561        4.50264793443494     
  0.453233260924032        2.25611608523435        2.22102457158171     
   4.54184048245001        2.77277421466492        6.12397863175680     
   4.03049770283193        2.31643234281122        2.21283965405124     
  9.499585243584524E-002   2.53880432341522        6.14682731678788     
   2.47009396930075        2.55853528226100       0.298696840600287     
   6.19778551071587        2.49989277617876        3.86710552902867     
   6.30141872132276        2.29089338109830       0.556024403976892     
   2.29948725844076        2.63907261237850        4.33858812581476     
  0.399337638407605       0.371034625335109       0.165814074976267     
   4.42547303777757       0.525881161839189        4.22694482396092     
  0.329083747774011        4.28799042069631       0.467096472502630     
   4.20630284342052        4.42534631139184        3.89909724760345     
   4.15745797988477        4.47886164919995       0.465891641652245     
  0.271594616562290        4.45511170013788        3.95345900191798     
  0.291277247822939       0.473597870243827        4.33885819968401     
   4.26902653338264       0.489454212942545       5.201181464519186E-002
==================================================
     Total energy (eV)
--------------------------------------------------
  -277.346493850931     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.602570468872368      -0.174709502944239       2.508967165130367E-002
 -0.394167007534311      -0.110489618637101      -0.267046503524436     
 -0.304641735887444       0.915826347148514      -0.131480274404759     
 -0.295632043707648      -6.147134263927814E-002  0.595610002941265     
 -0.989765190949539       0.296660576673747      -0.762964989215516     
  0.534083971624375      -0.569999173287796        1.13697445515583     
  0.690945250889580       0.340323650607184       0.817506364640760     
  0.135524851592811       0.377321338214142       0.724453135332266     
   1.60499473380183      -0.865667211310838       -2.04377003891566     
  2.456869567026941E-002  -1.78716423764294       0.647519674143100     
  -2.17723407042299      -0.670746526932423       -3.31819009713787     
  0.934132807612475        1.65919750253178       0.724442422171794     
  -1.72929242557756       0.534028616740126       0.168734569237752     
  0.421076006305739      -0.450617933826096       0.639263640100556     
   1.68473003186785       0.109902950750436       0.538376532024394     
 -0.439423482623595       0.194069173819367       0.138063600903508     
 -0.130160125134467       0.274136118526603        1.31504363891938     
  0.174083513442255      -0.175661911673987       0.148956047410854     
 -0.875636942405503       0.632624134099556       0.867318033053706     
 -0.494449327105509      -0.578900751520715      -0.875216666643655     
  0.871291089950571      -0.335771662264586       0.187067855024937     
  -1.01973224572464       0.433531889161063      -0.335873615364912     
  0.619216805294415       0.540831034127685      -0.183445787191078     
  0.965242737922327       0.960646038074655       -1.09321316326279     
  0.318235616698155      -0.207438330544834       0.491590051263706     
 -0.184800617856872      -0.467224520657023      -0.732231595437952     
  0.499393911841026      -0.633951821093030       0.446254569639641     
 -0.124689952689418       0.242088410322427      -0.925805359132824     
  -2.03851879882891      -0.669654054851773       -1.09296368379440     
  0.861717242192554      -0.148153870190215       0.112846555036621     
 -0.165481634309156       0.137284335295305      -0.145594192970175     
 -0.350444557019174      -0.804693045570932       0.527858292864550     
  0.413139288926478       0.508347587080182      -0.301920973210299     
 -0.540608950887164      -0.839182668544112       0.319845602527574     
 -0.389995563256940        1.16414817339547       0.268682348291368     
  0.586482375118004      -0.222717016136411       0.539119888225172     
  0.915501291030133      -0.633977614540380       0.131501728240486     
 -1.240255040952190E-002 -0.180100547580666       0.397860434836873     
  5.785798332590492E-002  0.744999297629220       6.535931493254045E-002
 -0.257077279984778       0.525260602005695       0.231890507272685     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.391500091401213        7.24264249554449        48.4228601565309     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.463490155409452       -17.0138336934819        11.6026957914582     
**************************************************
     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
--------------------------------------------------
  1.187782297632533E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.89264927394761       2.710368698611393E-002 -5.045382672898428E-002
 -1.986161949244899E-012   7.88982046629820       0.154723405632650     
  3.422824987541248E-012  3.595830615955784E-012   7.75377496857617     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.07996796039667       0.474278777965903        2.22512597438711     
   2.40669088742627       0.534157454056672        6.06761992412856     
   6.32125046470640        4.27150733705396        2.17428907548322     
   2.32473177969525        4.45651446905431        6.14747809146277     
   2.39438316785124        4.19073990117071        2.34214136916071     
   6.21464887967313        4.56566615343002        6.03674462690178     
   2.15323613990402       0.464258449449381        2.00744222481853     
   6.21790523640460       0.271355759850729        5.98849458521942     
   4.16950681570779        6.42117746313934       0.491708532108571     
  0.315742156765853        6.42521841208182        4.30337645129654     
  0.373260282183296        6.32432301755515       0.567633754645956     
   4.20747324089148        6.33681376710800        4.23144897540292     
   4.39449275643591        2.45111239101587       0.284489802795468     
  0.258941880321379        2.47485994539459        4.17348801289792     
  0.282264070503503        2.35532246170749       0.298447922451144     
   4.29923007786035        2.47724484270920        4.16824360199245     
   4.43388884188025        6.55673599558168        2.33856240973337     
  0.417276187513778        6.21969713162986        6.26904658569503     
  0.326693895438907        6.59063532650793        2.40976516921241     
   4.09408952794400        6.41960884946680        6.27788793141398     
   6.13195276320011        6.42122411188691       0.247890806039092     
   2.29968374536067        6.36083978076706        4.30659972867398     
   2.24138629548311        6.22539564823937       0.742877036404690     
   6.17178017974249        6.31472277775707        4.55628448699614     
  0.456858278776995        2.28079442422654        2.20356855111684     
   4.56180763868305        2.79184662808604        6.15708869089920     
   4.05860337569854        2.34262784439625        2.21895905261649     
  0.106061739169732        2.55612934435811        6.17444832453918     
   2.47474256534442        2.51903696688034       0.320239269343910     
   6.21625614373729        2.50935425536113        3.86281249897027     
   6.27691835949909        2.26254328108321       0.558688772690892     
   2.29860257247215        2.64940148627017        4.31320985181248     
  0.363342101046768       0.414916323051836       0.148822547484146     
   4.40775844388827       0.544477760930878        4.23459997968701     
  0.341299066825744        4.27834233888687       0.457826339121784     
   4.18658749022890        4.43497082977649        3.94412320652016     
   4.13616367996601        4.47621344636734       0.501209736526104     
  0.272015929607233        4.45277895289263        3.96222549702290     
  0.274946319296425       0.447694836379071        4.38393856437292     
   4.25501648317329       0.485320926031400       3.288858391767506E-002
==================================================
     Total energy (eV)
--------------------------------------------------
  -277.323264676059     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.624903571483581      -0.115369534267937       0.140705671225385     
 -0.527586661333844      -0.143294070171233      -0.372344498600130     
 -0.273615906884886       0.778838427057928      -0.128533862655435     
 -0.224714149147638      -0.120454512799845       0.466231927572878     
 -0.967649726180322       0.336822199640656      -0.699069477167787     
  0.613909976518752      -0.520547954535734        1.05474386501639     
  0.661678971215512       0.326619273052507       0.836528263297887     
  0.229081623493041       0.570718302410630       0.811197190056782     
   1.36390962608644      -0.885848943543054       -1.87907927078001     
  6.737217423837243E-002  -1.33409494958345       0.774627938966446     
  -2.30742895561321      -0.382434943674972       -3.24120359594971     
  0.715928499239851        1.50592689314700        1.03436704396394     
  -1.64841815179826       0.613544242494797       9.809156117418150E-002
  0.945253412252670      -0.580631805191704       0.698792868832094     
   1.11959380036843       0.610005154575987       0.112230207295281     
 -0.355756289202710       0.300233832071055       0.274564541377847     
 -7.990192303307489E-002  0.241776961893282       0.848852950945441     
  0.164422070175540      -0.258774770653025       0.450356685368079     
 -0.979431619435771       0.547011498727359       0.618635164872633     
 -0.438522948355810      -0.586250472334184      -0.769464627221332     
   1.06001488386331      -0.276618121643580       0.353922205973613     
 -0.861609056956858       0.396000811986245      -0.425594707487868     
  0.915894138845797       0.469753004844897      -0.168138839734591     
  0.695426965382355       0.657707324095476       -1.35576991357560     
  0.319605822256287      -0.357477096940545        1.09695887532810     
 -0.369582461626773      -0.608743136593379       -1.06779756106545     
  0.412277654803366      -0.700472822523077       0.577529749781059     
 -9.208911676799600E-002  0.264891927511904       -1.31594798626224     
  -2.29757464176808      -0.559029914930977       -1.09941267391612     
  0.274074450745931      -0.180077803656177       0.198000819291587     
  0.507377672604632       0.317788020966667      -7.190880061155683E-002
 -0.365832641701102      -0.889021723344464       0.691258196538756     
  0.489728601430770      -0.659329323257626      -0.193294321891461     
 -0.473877301286161      -0.939683153499127       0.313914566147526     
 -0.363016615241461        1.47395035795583       0.355758509819786     
  0.690241897275158      -9.924973150861001E-002  0.415119875880108     
  0.893624871301734      -0.639340364630838       7.096250594011183E-002
 -8.419183573309980E-002 -0.229367685282448       0.246529362364581     
  0.108793376585434        1.09231307503141      -0.114831115217502     
 -0.159935953758586       0.567055780025749       0.359833559039099     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   5.12533085239519        11.7437260479692        48.6947331163093     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.56701581117447       -17.3038447143476        10.5752504084982     
**************************************************
     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
--------------------------------------------------
  1.187782297632533E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.80853643672383       0.170862297645307       0.132760150953017     
 -2.019500820177859E-012   7.89014222301928       0.121874535373080     
  3.517154380725111E-012  3.666420827487749E-012   7.92830623420167     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.21259154447419       0.539820881159666        2.29501329801589     
   2.33641151761637       0.442621511900306        6.17071342071848     
   6.11044478595800        4.52486975510285        2.18590365815243     
   2.07407306867507        4.37572319232823        6.48499809167374     
   2.25970413655626        4.33633206871866        2.34713855906708     
   6.01125802200620        4.61003732106077        6.55238150200296     
   2.39991441456732       0.578280167577858        2.32009306548087     
   6.05616976537579       0.423755917800707        6.42327335348152     
   4.16679133589072        6.41804016578441       0.384759812471358     
  0.336121378113613        6.34501151864470        4.33885575400529     
  0.292952095554465        6.38510602654902       0.345825778155474     
   4.21865604451771        6.55228274121012        4.35172124314794     
   4.22173208931036        2.41157893924652       0.334264254164191     
  0.356600347545505        2.38584585156739        4.41640057839797     
  0.305631128067700        2.36126425104365       0.309690263794711     
   4.28640916437539        2.55721283899864        4.36774674223009     
   4.30690911446816        6.74910981581388        2.43959936774303     
  0.246084500563714        5.96285264195792        6.27937932178745     
  0.177040192173488        6.41090208945370        2.32122074396951     
   4.05989862590874        6.16466783490546        6.29677573822698     
   6.12502677580302        6.39896004164826       0.426080304176349     
   2.25973881686174        6.49801519921375        3.96903239056776     
   2.21493288750078        6.47234114386738       0.464517173836209     
   6.20951622279953        6.58291218639744        4.49614437846886     
  0.652337782438511        2.08309152957640        2.30110375729997     
   4.58840098129674        2.45869968678236        6.31934572703727     
   3.92551440405240        2.27067370690562        2.34412821459944     
  9.391641203804942E-002   2.86887735016481        6.33449515083602     
   2.22215011351672        2.34682208588004        7.83858199314884     
   6.27503311941335        2.38695636478184        4.09180005400536     
   6.15366114622477        2.64014433625194       0.655284635456514     
   2.30400414729460        2.49396830784413        4.67166587569481     
  0.115826750424084       0.512717806665072        7.75938106466490     
   4.25063041182067       0.570976640994774        4.56073815651263     
  0.563379209797980        4.32849595149308       0.759914923064050     
   4.41782018792868        4.51545265433938        4.12782286871006     
   4.16418789099903        4.39069709467417       0.510160418226149     
  0.361115666233613        4.35923183948357        3.98931402573177     
  0.354508523534079       0.347569739328757        4.73797064230950     
   4.36346714693767       0.478863277901363       8.897719468175846E-002
==================================================
     Total energy (eV)
--------------------------------------------------
  -277.784621732408     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  4.744392466755108E-002  0.129743897002533       0.349709265805341     
 -0.136432997311862      -0.137357794042414       0.583850674591192     
  0.537461319901039       0.328673691530769        1.48426915078183     
  0.733382263111959       0.153437879409098      -0.411075315217895     
  0.281817686149357       0.333939352658669       0.716353872908785     
  0.220736794170132      -0.385191369551697      -0.997712037322527     
 -0.463705740636468       -1.58664358858476      -0.212895459077983     
  0.814376028269140       0.132822987667901       -1.61766194520333     
 -0.437685287290683       3.956235551261225E-002  0.765956759550398     
 -0.421041157624524      -0.435861600947301      -0.770177215175843     
  0.284372979432824      -0.513345311560627       0.184340658418003     
  0.455484158999345       -1.94789527904690      -8.042162513763654E-002
 -0.598254721566647       0.657591752432057       7.577395123379094E-002
 -0.762176716848113       0.271567169793557       -1.41206426233149     
  0.215850272502757       0.824279274131264       0.328199906315556     
  0.376085226212859      -0.443173570155595      -0.283512194910467     
  0.436868486692350      -0.179232227181907       -1.07367550787070     
  0.378879061485589       0.234464821024315       0.185206605168473     
 -0.292130361119473        1.04438790021191       0.490563321798848     
 -0.316454122025756       0.400427804185460       0.426893758972470     
  0.528126108109602      -0.314700723530307      -0.263517272508783     
  0.159838861955399      -0.361098817166792        1.05492314667361     
  7.037274774141346E-002  0.428319211919637      -0.164003313354831     
 -0.538073594726289       3.901383486880843E-002  0.284744983386549     
 -0.719329176605684       0.177218814700729      -0.154979109240655     
 -5.565895042824081E-002  0.934962663385754      -0.158068727399374     
  0.860838242191770       0.853083858552549       8.645376257727920E-002
 -0.254926503342367      -0.397073536481505      -0.118280926012253     
  0.864835203503715      -0.531109405039326       0.588518595051539     
 -0.221154294044096       0.227948954697772      -4.495540694606108E-003
  0.339912327804415      -0.236918489880157       0.205549104853129     
 -6.330998932429742E-002  0.183680571414322      -6.708090411276976E-002
  0.498937690233823       -1.14415160794857       0.830215573867975     
 -0.320726945640029       0.155419831282168      -0.262386519741450     
  -1.07663421031627       0.253245727918047       -1.23062428715047     
 -0.375507379855275      -0.176852074205955       3.926977731951178E-002
 -0.340222562293313       0.353311057968273       6.690775647688227E-002
 -3.301295446929505E-002 -8.430044164771143E-002  0.241053586368548     
  0.142304471517902       0.743645805630595      -0.415911590694965     
 -0.815927134705508      -2.519813205078389E-002  0.713852645046725     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   19.4128623315141       -18.7194233965514       -38.4025330591151     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -16.8960189534583       -8.10158314480886       -14.5634835290798     
**************************************************
     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
--------------------------------------------------
  1.187782297632533E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.81019074309049       0.173479883022073       0.143262457276165     
 -2.028925157069668E-012   7.88889376765483       0.114470185953043     
  3.518457410825637E-012  3.669665706874355E-012   7.93997177530097     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.22439743638866       0.553427526325906        2.30500871230498     
   2.32254077706367       0.423532160126411        6.18060850725524     
   6.10782563668072        4.54035742461612        2.21060981437512     
   2.07541184319786        4.35342670761437        6.49586725249054     
   2.25517898717906        4.35081373811703        2.35066427113067     
   6.00748129261570        4.58204638138512        6.56097036691286     
   2.41998966727952       0.559881192068253        2.34522282429037     
   6.06641842086289       0.447475673695638        6.44159900477225     
   4.15164035087033        6.41709367371497       0.389195112161779     
  0.332449256486054        6.35944271051770        4.31631999776644     
  0.306478930477540        6.38846668881209       0.343059852502078     
   4.21648178857005        6.53986129387762        4.34703117527593     
   4.22201943430873        2.40553442963308       0.332582351750949     
  0.374766141784324        2.38985037779818        4.42286893115659     
  0.300148682156190        2.37217464104928       0.304332617888013     
   4.28616550391495        2.54901043915163        4.38264513030445     
   4.30922678580362        6.73377653724361        2.43466507095862     
  0.203927763982608        5.96710496169457        6.29382346849653     
  0.193080314991491        6.35430274554261        2.30453403208191     
   4.06437851165232        6.20008584777649        6.28000675299055     
   6.17053143153793        6.42647717315349       0.420061475981680     
   2.25609244536608        6.47217233357216        3.95536485838661     
   2.21845059411098        6.45328296672148       0.410157430774550     
   6.23055142602177        6.57527484850208        4.53080529447897     
  0.644641373058910        2.03056075229798        2.30845515340747     
   4.61090170267458        2.47223761844703        6.31050727910156     
   3.89315729303492        2.30856629741603        2.36174407605238     
  9.112940391405439E-002   2.84127444499306        6.31265812035484     
   2.15647310283285        2.37249645789189        7.86213892387201     
   6.26407359878700        2.36595180150631        4.11207763984623     
   6.15897837919467        2.68830994037718       0.705109321191502     
   2.29356958271088        2.52016119373133        4.69596886713901     
  9.827162534692878E-002  0.489121323450594        7.76926003180568     
   4.27866081789546       0.539817331138166        4.54738809640467     
  0.553615736939592        4.36720020060034       0.717282879341614     
   4.41202741912626        4.51122590737165        4.07770201490923     
   4.11349335255133        4.37869095808656       0.480625596598532     
  0.384118152250854        4.34398836981698        3.99869471598172     
  0.372199339699563       0.335062528167619        4.72774707774462     
   4.38657637505043       0.500603319118884       0.104712375653909     
==================================================
     Total energy (eV)
--------------------------------------------------
  -277.606120187251     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  3.678930257858202E-002  0.128746216947498       0.302421125760210     
 -5.891609725714720E-003 -5.296176005603698E-002  0.591726485164681     
  0.479748978859962       0.414624857807714        1.31759979928826     
  0.607853948153695       0.495615878797405      -0.479207931019445     
  0.263362686004679       0.190288903432118       0.536222320310284     
  0.242636894166398      -4.149876012301532E-002 -0.846490241855772     
 -0.446130236973005       -1.27220862964989      -0.298272445791455     
  0.757484733856056      -9.521622283234644E-002  -1.72342834867757     
  0.599712398943167       0.127025832192543       0.408205282279223     
 -0.279915685577488       -1.04379108860217      -0.192012217239659     
 -5.352865060828402E-002 -0.599186915723378      -0.171457967185287     
  0.611661891945937       -2.11509940786176      -0.112169023248051     
 -0.825860284756629        1.13021907946274       0.349170742047289     
  -1.23251002478564       8.129830283046983E-002  -1.78957604459795     
 -0.244510518377059       0.600773257694196       0.399418260714897     
  0.321886214184308      -0.378727407071567      -0.636103305051301     
  0.481067139038342      -0.140470413492330       -1.15143624539279     
  0.709872949416278       0.236188617285400      -4.058018876663550E-004
 -0.314657619110081        1.21017679985230       0.550085825155058     
 -0.340065321385472       0.135881135942499       0.727516487587300     
 -0.472429780136339      -0.451674928346651      -0.123689346045730     
  0.365071120075888      -0.252914069704421        1.08909537749025     
  6.170223008245587E-002  0.609051946525975      -4.808186080931599E-002
 -0.967852095163116      -2.344193328330030E-003  3.489779826856337E-002
 -0.714969133151787       0.320901551219767      -0.130288111818826     
 -0.207170754757569       0.780342493578433       2.595136437045855E-002
  0.862519826579349       0.607483819744871       8.921264655015881E-002
 -0.504976769566899      -0.278988047368713       0.168386619083418     
   1.85990172701408      -0.864611489592085       0.431820340983824     
  5.174289846330521E-004  0.307939986556740       3.264644762106039E-003
  0.203104136220243      -0.504047221085108      -0.131044472567778     
  0.405831987677627      -4.614182308956420E-002 -3.603651067257172E-002
  0.673412447522053      -0.694274669249462       0.969603170067270     
 -0.539347275670444       0.661600239751803      -0.152817628490543     
 -0.906409404952870      -0.246379143421512      -0.933356768407524     
 -0.378879006389427      -0.117992854864520       0.327663124244676     
 -0.161804071580691       0.502146504114797       6.567274096460557E-002
 -0.181509783989105      -4.720929344364003E-002  0.228183501797611     
  0.171428389156561        1.12128380585684      -0.412343803107966     
 -0.937141350002648      -0.417673016672047       0.751798352723351     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   18.6195660717778       -17.9882949623760       -38.0308478001535     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -16.5401189966790       -6.24299266440502       -16.8654992886560     
**************************************************
     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
--------------------------------------------------
  1.187782297632533E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.81247162075343       0.174875805712786       0.153509121368999     
 -2.033003242224271E-012   7.88620342444135       0.108449851006250     
  3.524314478805501E-012  3.672932251888507E-012   7.95027201409871     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.23493688525572       0.566005674265972        2.31537778856060     
   2.31037001749820       0.403474130541006        6.19021519357849     
   6.10582416426404        4.55487673315142        2.23842875853680     
   2.07883399496020        4.33093483719624        6.50418451242082     
   2.25233731549837        4.36454775888172        2.35598602129467     
   6.00479786308290        4.55210065010275        6.56788103747714     
   2.44043290689469       0.538650324072253        2.36765661055076     
   6.07841260835190       0.470856701657357        6.45266202404456     
   4.13779154404437        6.41482969247937       0.396879992771179     
  0.328836231619849        6.36965330810617        4.29250159053372     
  0.318489067706949        6.38892287382819       0.340817564740039     
   4.21631022011419        6.52113660730459        4.34290924325276     
   4.22061164333624        2.40054665663119       0.333108212864873     
  0.391074721614336        2.39391687410474        4.42549289642192     
  0.294783408881734        2.38440076175336       0.300777597695960     
   4.28801860017105        2.53902967111840        4.39599055757434     
   4.31992048438256        6.71117267963962        2.40964121086041     
  0.172019851551741        5.97138522260525        6.30881076280526     
  0.205315983596120        6.31479883971840        2.29269813668912     
   4.06762208800953        6.24122565670729        6.27145555281446     
   6.20786323920555        6.44510299617833       0.416080627389902     
   2.26118734774919        6.44585034363452        3.95943848646825     
   2.22385038775330        6.43664966974627       0.357204585758279     
   6.23931751892386        6.56694267524967        4.56450524641505     
  0.623864090708224        1.98403296583384        2.31716878208175     
   4.63101952179754        2.49858858988436        6.30361238600790     
   3.87475623186160        2.35354367853143        2.37877470339013     
  8.402046558758605E-002   2.80782778420074        6.29322103752411     
   2.11653555381311        2.38478178975223        7.89400183349556     
   6.25144606715144        2.34909350624571        4.13467167835032     
   6.16485512388064        2.72889821071004       0.750237824238031     
   2.29344641587864        2.54375415961313        4.72001567960847     
  8.964403488195601E-002  0.454858151152450        7.79031336186295     
   4.29916429139330       0.520115934175865        4.53372414335365     
  0.534702953609095        4.40020064503202       0.659888774494925     
   4.40399547914519        4.50231196395431        4.03243911434932     
   4.06483827634904        4.37701219836938       0.452262838045928     
  0.407874451036265        4.32786081948448        4.01048765472386     
  0.392169486362148       0.343212513474991        4.70523067021332     
   4.40017097086873       0.513205167270426       0.131580594066954     
==================================================
     Total energy (eV)
--------------------------------------------------
  -277.419803121782     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  7.233988521504695E-002  0.137214485486722       0.263945967998464     
  5.233743424548837E-002 -1.086989128229967E-002  0.568259269077901     
  0.487478531703008       0.471141419117836        1.13630160938148     
  0.472960519344897       0.777229970486262      -0.517852833565876     
  0.170789193500539       5.509679023272544E-002  0.292493662994003     
  0.315932873916766       0.338512743629302      -0.685585865191396     
 -0.464352366964784      -0.869395996988834      -0.352895647586615     
  0.711811353536808      -0.265742099328264       -1.66874660420509     
   1.41357494740014       0.220376612927986       5.393843787011738E-002
 -0.188551966574806       -1.38572014886773       0.352600562343238     
 -0.380820478284502      -0.728918990154704      -0.367511037354288     
  0.725056268330680       -2.06863347006789      -0.263139358195579     
 -0.822969634468290        1.60330734545269       0.611988674305875     
  -1.60684596177463      -6.819395331701669E-002  -2.05246004811629     
 -0.673289574893505       0.272874734018127       0.542116078409085     
  0.265459323383799      -0.261077933396762       -1.04764339681639     
  0.421572656229174      -0.127974689503203      -0.805269768366822     
  0.987658190757718       0.312455974339244      -0.130767629694480     
 -0.290424331990265        1.32824839826315       0.379531792615538     
 -0.325307320683883      -0.104613202084956       0.889522334336194     
  -1.11847826338730      -0.537313672651682       2.232419887258431E-002
  0.286824901917303      -0.169531486398076        1.04806687970047     
 -0.102216316792934       0.724458650410807       3.968424033249925E-002
 -0.979355557616840      -5.195075950250887E-002 -0.175632199178925     
 -0.559856682620119       0.363717081544476       0.113605312296543     
 -0.371210802075969       0.541521139872482       0.443461300709574     
  0.757829840734997       0.243392470219054      -7.360225326790132E-002
 -0.565308619207129      -0.199187278562045       0.194730934832819     
   2.51551315805963       -1.06771658960946       0.216655172902630     
  0.183768413428091       0.386849996442798      -2.035046186150046E-002
 -3.743410188489671E-002 -0.768032515247466      -0.442068080033679     
  0.690173878999222      -0.273113069976660      -3.971588375859433E-002
  0.728650708909657      -0.239978790953481       0.884008999641504     
 -0.695589397985746       0.961685704443155      -0.123538148139570     
 -0.596254831600496      -0.590928750124044      -0.471490677327360     
 -0.424176641765983      -5.625881963700118E-002  0.666554948998121     
 -1.313213418645000E-002  0.447274372795246       5.247620123512919E-002
 -0.341628333888090      -0.129873905085005       0.155186712885765     
  0.220315540969430        1.42507227483129      -0.342582832614865     
 -0.925471908177257      -0.633584937391135       0.650566530429482     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   16.9765321237981       -14.8495523138138       -35.7859369048330     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -16.5158407658858       -4.39682280286838       -18.3437076747572     
**************************************************
     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
--------------------------------------------------
  1.187782297632533E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.85030550684810       0.135895534573348       0.147043131879925     
 -2.051737437293104E-012   7.84076449027724       7.984041435072983E-004
  3.539748945417180E-012  3.674792763898707E-012   7.94807564553256     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.31723080951035       0.709009198325658        2.30271223770781     
   2.18766726565612       0.244846902604421        6.21361977039968     
   6.26219818723824        4.67324644219104        2.53206669883405     
   2.21907151600405        4.23593009207812        6.29548224741500     
   2.24083418297531        4.43117559203558        2.34000704101520     
   6.13018665483206        4.40330282759114        6.25259497540919     
   2.52687262430721       0.225161252275371        2.40305219501561     
   6.37228688974977       0.642050646782408        6.15674228281981     
   4.26014442969918        6.39985490075822       0.245534159938902     
  0.335485910893430        6.24130741293832        4.16752342563616     
  0.184061958739146        6.27593211163952       0.123948298633872     
   4.23620174239092        6.24228660305538        4.36528726012062     
   4.14824928654023        2.50637721013647       0.404577755576010     
  0.341612022197699        2.35373266243603        4.07597936149865     
  0.244400572933343        2.30725180227073       0.299796073895356     
   4.24404786938901        2.35742303771075        4.25124763554010     
   4.26065487213064        6.13584493149090        2.19360335279594     
  0.470696168513902        6.36350613625769        6.16991685551313     
  0.229744015066982        6.53745162834219        2.20072329094914     
   4.26620465245954        6.24595024182685        6.27117317995999     
   6.17102678238805        6.01688989931641       0.141686947900284     
   2.30494917643317        6.06529023568417        4.16020435031480     
   2.26894917860702        6.49768458960341       0.530107271926703     
   6.16940334808992        6.45423465137906        4.34839847261666     
  0.690161892375263        2.60822732183629        2.20218453608606     
   4.31104701387836        2.32329588685090        6.27086273058481     
   3.93187632010489        2.45797039962619        2.35263417337376     
  3.113935032120996E-002   2.38775179756940        6.08680229063474     
   2.16698723792878        2.23951199210984        7.95526490433120     
   6.16246730281366        2.43862908617054        4.06863740240473     
   6.08924129744415        2.68395101809494       0.562187237285295     
   2.24514239719493        2.39858258349620        4.43135375806881     
   7.74621029000114       0.488192055632206       0.295722593992736     
   4.14749759344040       0.346444962919760        4.23090759140135     
  0.426746867891358        4.30101170999285       0.313506758063711     
   4.29576271071836        4.33565964557160        4.46916698813713     
   3.83685859674189        4.43228981734014       0.315953157479635     
  0.106490740486030        4.27988124645603        3.99026500897994     
  0.455729903062216       0.452331291151472        4.08568588939838     
   4.46491219180176       0.478245436457042       0.577521212913850     
==================================================
     Total energy (eV)
--------------------------------------------------
  -277.124404002749     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.449640039702504      -0.833333804285511       0.162794051731376     
  0.650735119822250        1.12103587926871       9.625890734103833E-002
 -0.525926207984596      -0.645762444095934       -1.45966308113892     
  3.628427050617362E-002 -0.290171233333986       9.675626239066475E-003
  0.407251716590709       0.137652876061566      -0.824863247327151     
  0.143600682187515      -0.620157534513690       7.994261489466906E-002
 -0.811837136539178       0.547983720931500      -0.566179546697678     
  -1.00513426402951      -0.372271431697973       4.314196617372584E-002
 -0.916230536855698      -0.942973753929211        1.65740448789849     
 -0.704753484575392       0.816565767327352      -0.273182498508878     
   1.88291700009796      -0.587042028171956        2.51956723291407     
  0.326951745378653        1.01665858655821       -1.93486417451112     
  0.158341098469166       -1.10693256553110       -1.22955456852013     
 -1.355093520902648E-002  0.461046785220903        1.45741981469219     
  0.285647495037609        1.52979282763772       -1.19730100646417     
  -1.31808143004067       0.447869537244518        1.32407525029392     
  0.374132103676231       0.339750196766411        1.61429419184261     
 -0.179313826216757      -0.595823544757082      -0.568125364043930     
 -0.351475411669611      -0.773737543236309      -0.476364405504873     
 -0.681432413704247       0.521673073567817       0.110270311345230     
 -0.286270094439649       0.372848247885428       0.206309918536907     
 -0.548852580862654       0.337824342855585       0.362282685991979     
 -0.529812893240916       0.459890020557639       -1.29530154234872     
  0.804201815250511       0.196477461009009       0.304919564422661     
 -0.954725030722550       -1.66615882453245      -0.686878853383478     
  0.519070707639435      -9.683584486280503E-002  0.483969336903104     
 -4.895839317982361E-002  0.124303888236240      -0.670973106685792     
  0.158753008052189       0.104413662290460       0.682714279946369     
  0.496603307830275      -0.691790440975130      -0.121936073106607     
  0.840567559230904      -0.273707279714184      -0.265224816415706     
  0.461097658970778       0.306919444269067       0.312198381181260     
  0.368691503664341       0.253299237331917       0.402072423485564     
  0.262626329778479       0.653794487170379      -0.278552870807905     
  2.246092444131003E-002  0.931725584597548       0.146372405405511     
  0.238085542771713       0.333883441094590      -0.381242634381471     
  0.210486280664209       -1.03664686201274      -0.212566860991104     
  0.232303889102345      -0.614973051300988      -0.616255660030626     
  0.563234344390003       0.946569247706477        1.13618646819001     
 -5.181564369983407E-002  -1.12245427233515       0.447715487580998     
 -6.324709786003072E-002  0.310109226945401      -0.504876128274628     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -5.40294219462481      -0.160885774310441       -16.2503772948150     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -9.29496268423376        10.4314503203155       -4.66300923207619     
**************************************************
     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
--------------------------------------------------
  1.198478268991341E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.85506329799168       0.123253346842900       0.139865990192955     
 -2.067917297797851E-012   7.83599336979995      -9.557443150501546E-003
  3.542613543048922E-012  3.670504907434288E-012   7.94187376806174     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.31644907126730       0.704831007746968        2.29494208362589     
   2.18763405225796       0.251400562320403        6.21096647908662     
   6.27547132924546        4.65647599432542        2.52731397798109     
   2.23251744030202        4.23219533177741        6.26738596003177     
   2.24341186953340        4.42377762141780        2.32541644805892     
   6.14857617679338        4.38807194241062        6.21313165320907     
   2.51537309702992       0.213946324725095        2.38572441375692     
   6.38096722942319       0.638268762167368        6.12886477716631     
   4.26813693279096        6.38739129156705       0.243062153936360     
  0.345738797405581        6.23168566503910        4.16313239040461     
  0.180395762539118        6.27092210598550       0.122603897274491     
   4.23440855602582        6.24530887298213        4.36395647040166     
   4.15051352730777        2.48901104487528       0.394914411127028     
  0.330370367519079        2.34577986942793        4.05858146763202     
  0.239352875798150        2.30026381460199       0.285777857091777     
   4.22446207138703        2.33361925733537        4.24140318938582     
   4.23165636613110        6.08494972518437        2.18818266817902     
  0.459645383522987        6.34509988048501        6.15374502913356     
  0.213713313523707        6.48627003348799        2.21128026951944     
   4.26854126870140        6.23810530064517        6.25967791941935     
   6.14235655116194        6.01021751115585       0.118021781855859     
   2.30065083371851        6.03642680781913        4.14868571012681     
   2.28463373215150        6.49186110055530       0.540222061033947     
   6.16516489249185        6.45346930420595        4.32519306584978     
  0.695362031736891        2.63831481464549        2.17900981621637     
   4.29915101016879        2.27373970255869        6.28011486759580     
   3.92903672165585        2.46043467906185        2.31640242289562     
  5.736436238615807E-002   2.40874754669866        6.06105539130203     
   2.23572423368260        2.27211907731777        7.92397999481329     
   6.16132861602418        2.40952371043020        4.02093864243785     
   6.08545654351487        2.70743395017389       0.557994001051299     
   2.26816858348908        2.38884566137679        4.39549292217453     
   7.69319814575405       0.494657855784967       0.256922943430315     
   4.17731048810709       0.360497457502449        4.22942540579539     
  0.491099846629056        4.27378204533921       0.309051436535106     
   4.33098037473802        4.31979465984479        4.50898174107060     
   3.83270162619652        4.41325210876628       0.297475364968749     
  0.104227418551186        4.29059535431857        4.02300142372228     
  0.426923252178930       0.452136912914747        4.07249897886678     
   4.50327365657866       0.453426784843049       0.561213853620075     
==================================================
     Total energy (eV)
--------------------------------------------------
  -277.034093693987     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.414599327311067      -0.953616897622841       9.487994143036166E-002
  0.614297863450772        1.05506176501332       0.128405951541951     
 -0.589793487209771      -0.628093620616980       -1.41880464380791     
 -2.072933134843450E-003 -0.281115393371716       6.197466792965090E-002
  0.455291398211370       0.157128504570752      -0.888373098595829     
  0.161228708555150      -0.506896185950268       0.234711657296327     
 -0.672903501859446       0.569144117735521      -0.355842265061865     
  -1.07923859087799      -0.419580510544961      -1.993194274821601E-002
  -1.11933863329412       -1.17823639038001        1.55579373692251     
  -1.05544580959509       0.946746985064170      -0.171743406108004     
   1.58347254756870      -0.770362670745782        2.31300651722743     
  0.369615002244960       0.500722257278087       -2.11420013339195     
  0.451590534393028      -0.786502215326966       -1.40060498235710     
  0.319566663341115       0.890457279207525        1.30576286013586     
  0.716644416366016        1.86501753089526       -1.14680458361786     
 -0.674620965944876       0.963175649586744        1.19983385465148     
  0.514390743372657       0.500874414374931        1.62258784522234     
 -7.542745168810969E-002 -0.454584265221469      -0.345451854829095     
 -0.285038880949776      -0.523477447491071      -0.895150620277449     
 -0.758201333732749       0.620575036749665       0.265995166191838     
  0.519390771277657       0.197187650040160       0.290854690134452     
 -0.309726551357698       0.497347348693729       0.438574361788004     
 -0.747001234083714       0.565649929996064       -1.43161364880835     
  0.861549134014807       0.161123889845215       0.299574869506572     
  -1.14615412451212       -1.98526450166805      -0.424976278548651     
  0.668287735638423      -9.826445515814278E-002  7.045844799687656E-002
 -3.857065522309899E-002  2.769143650891013E-002 -9.461204433709583E-002
  4.426915454837760E-002 -0.101764566356632       0.803254119227416     
 -0.510176186395944       -1.06594366669786       8.177104904834928E-003
  0.701007920134250      -0.109538766792061      -6.066760150052861E-002
  0.550626376556863       0.212354945033106       0.250000420011555     
 -0.171787337666115       0.193494335582097       0.408348412660924     
  0.651767551589661       0.305846712641986      -7.886368764626932E-003
 -0.196602322898075       0.442337990980241      -4.288230340857555E-002
 -0.102848121875618       0.736210297497901      -0.544576489258716     
  3.628541141339459E-002 -0.754500141670421      -0.385085837461781     
  0.287052915673739      -0.520241340810481      -0.632630205403274     
  0.505158429052624       0.506504272323926       0.969195478704955     
  0.131511264873798       -1.22195795256193       0.395282501795178     
 -0.188215414092292       0.448542314553314      -0.340741227651610     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -8.49932529579590       0.255348802791954       -11.1098092057930     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.59248970833445        12.4340161838646       -4.23360580853276     
**************************************************
     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
--------------------------------------------------
  1.198478268991341E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.85909461273623       0.110897803538072       0.133748211276353     
 -2.213263995312931E-012   7.83115682260479      -1.733395840694460E-002
  3.590942556835356E-012  3.616240125794215E-012   7.93528076978752     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.31170193814116       0.697863049178370        2.28774931049665     
   2.18891265984505       0.261567750407240        6.20815599975023     
   6.28685311602942        4.63991351883808        2.52040181401081     
   2.24573501717776        4.22705932946133        6.24174047134114     
   2.24708797475931        4.41549563133478        2.31004062899123     
   6.16705746093868        4.36975044912387        6.17716245362099     
   2.49943457817570       0.203240292609760        2.36765760682947     
   6.38445546699151       0.634010513912080        6.10195217808027     
   4.27318469952143        6.37111415174300       0.247216273828558     
  0.354500048578877        6.22268511861989        4.15917426581461     
  0.180020507038774        6.26464922931837       0.129541136892455     
   4.23288643383030        6.24968560102457        4.35914253148175     
   4.15442778291887        2.47068921424151       0.383060957463092     
  0.319791953758270        2.33962510315716        4.04584560155924     
  0.236470463316665        2.29697505934992       0.269778204544066     
   4.20302535723886        2.31265696694651        4.23576703119561     
   4.21062750469201        6.04146579534439        2.20697115650848     
  0.449196413726992        6.32115846101444        6.13529998816906     
  0.193598307293986        6.42903537077571        2.21033904554146     
   4.25864836144230        6.24199433849364        6.25511610077995     
   6.12180494043730        6.00413019089851       9.910793612107986E-002
   2.29282280755221        6.01329201220711        4.14472387886410     
   2.29505763694203        6.49285646247946       0.531708732684107     
   6.17307062328090        6.45587524611521        4.30958202594770     
  0.683080164942599        2.63573883787712        2.14878301899427     
   4.29969459128746        2.22044869875162        6.29524202759794     
   3.92428673424373        2.46407588957173        2.28148558902330     
  8.179044895298368E-002   2.42525593843574        6.04466598924021     
   2.29800186938496        2.28948752787839        7.89407813768960     
   6.16775570159225        2.37748830726002        3.97458483694743     
   6.08803065647303        2.73470005786342       0.559148565913411     
   2.28698505809285        2.38195715883223        4.36452671727807     
   7.65227027755120       0.503980134833931       0.220571378135475     
   4.20000853134430       0.381743363308503        4.22885665579770     
  0.551545580739163        4.26161832169666       0.298251653550591     
   4.36455375696221        4.29163228108790        4.54625862254435     
   3.83440216530620        4.39228097723904       0.270677514190742     
  0.110212084648761        4.30953299947375        4.06992451776407     
  0.399245152642075       0.433224334938934        4.06559547485374     
   4.54053414352538       0.435475451745456       0.539200784922226     
==================================================
     Total energy (eV)
--------------------------------------------------
  -277.010857498368     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.350732745490042       -1.05462259088910       3.127526584521509E-003
  0.552695841296901       0.908447378317843       0.146635236646674     
 -0.616521922338812      -0.659934010941258       -1.29839933505511     
 -5.484832044507007E-002 -0.204477040696167       8.006405138990470E-002
  0.394132359157988       6.577878973505909E-002 -0.908959523024118     
  0.193944206785801      -0.355741646163219       0.450339778487608     
 -0.556685809833983       0.605888652549369      -0.164989659880855     
  -1.12856683011009      -0.487534186202112      -8.313984814864610E-002
  -1.24010957337375       -1.28407653401891        1.38197379670910     
  -1.30650253445578        1.17086085808928      -0.100984160783273     
   1.31979685648413      -0.775204721648172        1.85254178092331     
  0.495471519029260      -2.968604269776251E-002  -2.05876305762829     
  0.960338649640167      -0.520690662500171       -1.50149902274815     
  0.537196268451274       0.986229428511058        1.09446939935482     
  0.803861188291965        2.09983893278688       -1.20478292355453     
  0.135101717913675        1.50768338845442        1.00961498212545     
  0.598766895505736       0.652758202340897        1.33618977794173     
  1.509655340995718E-002 -0.287466506087445      -9.822856880380046E-003
 -0.182667344648951      -0.292933257583713       -1.10800609013039     
 -0.783614739557656       0.679304272127838       0.318639485674513     
   1.14670976228110       2.668840273414115E-002  0.377677258446507     
  9.521866634530267E-004  0.592983649190243       0.431238145693010     
 -0.878790011447772       0.604353919890009       -1.38862316142776     
  0.652828917262548       0.101996521866341       0.287669365708138     
  -1.09024013451309       -1.97679039407993       7.415073843942434E-002
  0.769263044182066      -7.077374923865790E-002 -0.440446504131218     
 -3.980526019502298E-002 -7.719367454350977E-002  0.558239087858829     
 -2.958321365710562E-002 -0.260830963484909       0.831358737201768     
  -1.51588303949947       -1.35789695742486       7.654381944212306E-002
  0.458834100443784       0.102851440243956       0.197856119713404     
  0.673758700765623       0.105169864156940       0.201470753107316     
 -0.697577889814530       0.137717725869861       0.424104642653874     
  0.979300369545309      -5.165089969108621E-002  0.258016764744666     
 -0.346132394560659      -0.301132561068274      -0.216458157232960     
 -0.337193371123549       0.856202182542922      -0.616002509118429     
 -0.198860174127348      -0.227715102655451      -0.592991048882493     
  0.299391712877415      -0.353974504800263      -0.534570819865805     
  0.374917172305183      -0.196977243053462       0.651309956085673     
  0.325607742647469      -0.901869782164025       0.331482476430180     
 -0.329259550497681       0.526643832421839      -0.150300571611186     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -6.83256460555008      -0.202708302050396       -7.57327993638263     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.64633604702108        14.0752902699768       -3.93889938225554     
**************************************************
     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
--------------------------------------------------
  1.198478268991341E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.86276500265852       9.807505475460451E-002  0.126893312791723     
 -2.209736085393045E-012   7.82468525725458      -2.483920734970635E-002
  3.594456681437959E-012  3.607303215179430E-012   7.92918893160848     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.30487924708843       0.687472776987102        2.27994368872584     
   2.19195443347017       0.274548674069952        6.20661025461377     
   6.29637640836215        4.61977300728844        2.50945269615741     
   2.25869027833080        4.21984519727114        6.21782375102709     
   2.25219645506365        4.40687260197830        2.29118370683473     
   6.18656285866478        4.35026804801958        6.14301267987986     
   2.48139012948164       0.194880386194374        2.34899263983795     
   6.38338221483726       0.628279450567962        6.07534200647793     
   4.27444565664146        6.35010653374458       0.253746016658781     
  0.359772856400012        6.21436820009802        4.15398568272053     
  0.182689480469568        6.25557414889793       0.141006014233866     
   4.23243864006110        6.25421200080777        4.34929857323415     
   4.16127663916510        2.45095629977636       0.367157131314730     
  0.311231252534961        2.33488448607882        4.03684898491576     
  0.236108311992649        2.29761474803701       0.252742962815210     
   4.18092404390693        2.29471024350755        4.23165532955781     
   4.19664544885478        6.00369693132656        2.24782870537325     
  0.441004943097991        6.29286394187645        6.11779071551944     
  0.173380508567679        6.36663914216381        2.19364442523358     
   4.23710773629501        6.25645728386670        6.25786019631918     
   6.11708200833661        5.99505852401820       8.579833105092211E-002
   2.28634556002988        5.99621728262643        4.14720299853780     
   2.29598115632606        6.49966905746906       0.502390112929762     
   6.19112144215819        6.45648823872705        4.30333028144943     
  0.657382830061221        2.60153444735844        2.11603577319847     
   4.31234594775061        2.16522889929872        6.30831999316940     
   3.92037398650132        2.46430245946241        2.25436636659745     
  0.102937845295573        2.43709897259179        6.03533154772063     
   2.33546491171511        2.28618676724760        7.86410013580155     
   6.18237459215086        2.34834219376341        3.92927395295101     
   6.10264741724711        2.76362061259402       0.563329443601353     
   2.29609639148243        2.37257395931133        4.34052865016983     
   7.62625521153350       0.510929635655471       0.190445462636027     
   4.21787786343655       0.398758422195000        4.22583102767427     
  0.604682281601795        4.26500547143822       0.277707885996812     
   4.39579107662315        4.25783491965576        4.57361651962062     
   3.84339553841419        4.36649972271690       0.237840990697720     
  0.121741833505025        4.32589160412089        4.12316082378237     
  0.375026395488974       0.399597109579002        4.06499340299191     
   4.57612055080065       0.428190307737443       0.515883166301769     
==================================================
     Total energy (eV)
--------------------------------------------------
  -277.112073555189     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.275667307349185       -1.14198508628925      -9.560829668515657E-002
  0.480280636897001       0.716039064385503       0.140809820168455     
 -0.657394405519520      -0.712631652677919       -1.12241318328380     
 -0.110102141249981      -9.499456195331543E-002  6.672052160377133E-002
  0.251357405824530      -0.100230506403423      -0.868076591491343     
  0.223646709453819      -0.193837178354790       0.690973476560629     
 -0.463040492284614       0.653024654531125      -1.470077489300760E-002
  -1.12315483644310      -0.570364139324101      -0.108311992922456     
  -1.12790136013779       -1.23519983363995        1.18578629624986     
  -1.41356392168553        1.30910340987885      -7.083367374334142E-002
   1.14832594650107      -0.666345332181284        1.21260843624247     
  0.646913885567646      -0.511878256554984       -1.69653799005344     
   1.42733470905002      -0.395736035548345       -1.44802253849221     
  0.684051591770037       0.841266141029298       0.941864794189194     
  0.716205653856710        2.23064883061814       -1.36984807380016     
   1.00801135362445        1.95330346471643       0.784953095952834     
  0.614906200895687       0.766676876812374       0.791390345931770     
  7.719541312669879E-002 -0.111368703241699       0.329751679006201     
 -5.972711207978328E-002 -8.293096132456473E-002  -1.02291121290011     
 -0.747886590996165       0.684046407099550       0.148979266029711     
   1.32595594997348      -9.522646443115106E-002  0.453149422038881     
  0.203436720681235       0.615150135411943       0.336525847527068     
 -0.842451764878169       0.586358128882497       -1.16684853823268     
  0.325585378756845       2.583213790450989E-002  0.243840137688631     
 -0.862055407427623       -1.71750354560040       0.628439104025241     
  0.780509370326635       1.094136459383202E-002 -0.865725950422233     
 -6.378954817047544E-002 -0.147367029448610        1.00831132100043     
 -7.927008834836306E-002 -0.397527828498751       0.767782509050649     
  -2.16872430173779       -1.48225332948863       0.123263612383452     
  0.186676851223382       0.316305562616662       0.483357666925424     
  0.676698333725183      -2.984190838279160E-002  0.120741298505459     
  -1.17179134819401       0.115688027746796       0.445373947744210     
   1.18053721325745      -0.372972379856336       0.460502376492788     
 -0.414072981209399      -0.943504794856590      -0.372365083406076     
 -0.469867374271940       0.763566357352977      -0.540917994656676     
 -0.454238411926804       0.247550737017092      -0.773278536917207     
  0.276264876058204      -8.327315193137894E-002 -0.362202094264761     
  0.250741384207548      -0.839053329211126       0.261191052939919     
  0.505149224062659      -0.334321432188893       0.234388575140552     
 -0.481780361349179       0.424579197683055       3.472289890444467E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -5.00186290834384       0.154026226487405       -6.93152547114170     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.62707533627382        15.3962291056611       -3.81738794629227     
**************************************************
     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
--------------------------------------------------
  1.198478268991341E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.86683104911647       8.419350430444665E-002  0.119246646708262     
 -2.218417321920908E-012   7.81748296316413      -3.154448098399407E-002
  3.588372622058296E-012  3.609571583448740E-012   7.92339709889467     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.29725326812754       0.672597896425867        2.27176631871420     
   2.19609534397238       0.290048993682626        6.20539534086848     
   6.30466141132637        4.59622807663647        2.49592543633948     
   2.27141854622169        4.21101760253289        6.19506629156763     
   2.25791841550285        4.39812132985478        2.26909825127124     
   6.20720143548887        4.33082176390010        6.11154384206258     
   2.46157703478993       0.187517694582271        2.32961051476569     
   6.37752465051196       0.620917874117199        6.04829244585084     
   4.27253158636128        6.32514363010067       0.263429781173889     
  0.361971860140179        6.20903353915662        4.14889817871665     
  0.187451053299956        6.24495907302903       0.154940917859050     
   4.23458823581008        6.25639958196961        4.33505266640705     
   4.17280435889651        2.42866480250254       0.347292173861948     
  0.303771084284601        2.33180579781475        4.03090595861451     
  0.237590504844886        2.30404459898632       0.233876941269605     
   4.16112806583804        2.28072533663948        4.22910418213824     
   4.19184496845997        5.97624396550211        2.29924662078698     
  0.427456969418710        6.26034552785671        6.10613057958690     
  0.152427612848912        6.30569942459379        2.16482127886083     
   4.20553232443616        6.28462843141698        6.26196879600138     
   6.13453206082511        5.98346230575943       8.020886090108811E-002
   2.28731857048515        5.98824466513237        4.15559242990266     
   2.28760165066669        6.51331722218816       0.455503145783244     
   6.21644261605379        6.45404333400218        4.30500017311602     
  0.622715001271675        2.53837258735189        2.09209040695146     
   4.33672401548259        2.10902212690931        6.31121849392942     
   3.91859348927264        2.45859558908479        2.24105750551493     
  0.121643834222056        2.44066571129700        6.03936055931528     
   2.34063437115572        2.26080046780683        7.83900454828916     
   6.20143962663099        2.32540304027930        3.88870099504602     
   6.13271006594292        2.79390094188197       0.566987277505663     
   2.29013814668602        2.36184376894593        4.31977359816241     
   7.61534952708272       0.508509095931881       0.162809412026513     
   4.22773828952092       0.402096737475699        4.21626832757399     
  0.649669724628606        4.28512224132047       0.250451631026498     
   4.42191724253497        4.22943793225740        4.58742387390852     
   3.85677647683627        4.34310826528128       0.198553515355921     
  0.137950544062839        4.32891611003119        4.17873606310504     
  0.356194920852396       0.359728117664710        4.06684543194447     
   4.60346933096330       0.427823876606349       0.493460873217799     
==================================================
     Total energy (eV)
--------------------------------------------------
  -277.408548154024     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.185196427244631       -1.18520932857409      -0.219618537356999     
  0.382131099119761       0.488579994776356       0.118708562897888     
 -0.712325868917909      -0.768437105068509      -0.926897339408725     
 -0.188444378747692       2.230269433033082E-002  3.910993649339484E-002
  9.750441217336138E-002 -0.287807339540397      -0.769509961036460     
  0.250921032065559      -3.306770917144503E-002  0.931372386902964     
 -0.391188992825551       0.731729983694224       8.140362770477728E-002
  -1.03311200610997      -0.680081698194308      -5.074154594041128E-002
 -0.731373391323111       -1.03394923846119       0.802106052590808     
  -1.38145644351341        1.15696194984526      -2.376390847528660E-002
   1.08703366572700      -0.477263815700268       0.460589307516741     
  0.792645252821604      -0.867455960590013       -1.07985403490256     
   1.48989886278613      -0.346957497327066       -1.18316649515662     
  0.740853110147601       0.495467643953854       0.918197531578069     
  0.611954687176293        2.10901430496202       -1.43505898466421     
   1.67986672596294        2.13046037385146       0.551066700538867     
  0.571922765876354       0.769522496295038       7.807511888838051E-002
  0.153490731612332       6.353015037621128E-002  0.509138360313144     
  9.195382699184655E-002  0.105782421171487      -0.617600453985186     
 -0.615815349192540       0.626510631070461      -2.129773582444811E-002
  0.911392667380449      -0.164956650593538       0.499625829305307     
  0.251914034026301       0.555400750727897       0.175692175012915     
 -0.672521163090889       0.526206557809941      -0.808288963529316     
 -9.049037546237718E-002 -7.739927256857208E-002  0.161235555583531     
 -0.499062284726104       -1.26082245150018       0.870131462946911     
  0.655209061205559       0.176359550431475       -1.06806800562345     
 -7.321783978511169E-002 -0.149718828251813        1.01166079725114     
 -0.144967651111074      -0.462344527765145       0.643659105133012     
  -2.07821429193629       -1.36941791110555       0.213530031800059     
 -0.128204383670007       0.478367938104985       0.763148018099948     
  0.398448185562508      -0.195335613788777      -5.589823696749723E-003
  -1.33996113150206       0.113711081446912       0.481662824483205     
   1.24727412112232      -0.503792730986207       0.612327990394012     
 -0.422933778213087       -1.19705894419736      -0.504484550123227     
 -0.527704213961152       0.444282016954269      -0.339439866992202     
 -0.671593117580322       0.518478874374327      -0.877164658862570     
  0.246492612641817       0.101136722215766      -0.153507135097569     
  0.181007780603519       -1.19044455459133      -0.147411318571597     
  0.638903175631502       0.407191677816522       0.114787758761139     
 -0.591781640429556       0.220043586066799       0.197838882202947     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -6.87688550591661       0.192442245994058       -7.41981695691805     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.34194645299231        15.8012759972262       -4.16942667775430     
**************************************************
     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
--------------------------------------------------
  1.198478268991341E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.91339589283666      -3.495766655184366E-002  5.258614894201832E-002
 -2.210548313733552E-012   7.77162572919608      -3.106702103068959E-002
  3.556535633009597E-012  3.575452193788207E-012   7.87582961798310     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.25606304982522       0.464181679486384        2.17324969563579     
   2.23132922825098       0.394901849827403        6.13905541251785     
   6.29996462363320        4.34010359010683        2.36515460485577     
   2.34778230276103        4.16265625217687        6.05955365705285     
   2.29684101993162        4.29050572981141        2.08584242745307     
   6.37233180436544        4.19764889173898        5.99626144461051     
   2.29178751430641       0.199196295651439        2.16875059496323     
   6.27403868131266       0.478666247381726        5.87659461363111     
   4.24615459842502        6.11796019966095       0.341937972945351     
  0.312231253073970        6.19049188474021        4.17025519579739     
  0.302547257766316        6.19561373144371       0.203824649901860     
   4.27371020932381        6.16933024281337        4.27725765092975     
   4.31075486726233        2.23381459360908       0.183424030653702     
  0.267956345540716        2.30208779197932        4.08339057287938     
  0.282020312794957        2.42140096506587       9.068348970791248E-002
   4.14289017493971        2.26768540451127        4.21145941259709     
   4.35649181820054        5.98469926473004        2.17636334547292     
  0.364587016925385        6.13356623703832        6.11639629824863     
  0.244269650699436        6.03678060437198        2.23816819312703     
   3.98675083811295        6.54721876781359        6.22359900615940     
   6.20670313750967        5.76019366427535       0.237462009681601     
   2.30540950613907        6.08758432794613        4.15331965121685     
   2.23211468644985        6.62424054998483       0.186003953749121     
   6.21799553031711        6.29558987158866        4.32878383426663     
  0.368758914482661        1.90184577428111        2.10670274679401     
   4.52162821006810        2.06938090858176        6.07193322670104     
   3.86635963839712        2.36504271387064        2.20631834875241     
  0.107838802632561        2.31498823864160        6.04874703584658     
   2.20805695333721        1.89154730866729       4.421121054326322E-002
   6.12050643423658        2.29743937326010        4.02235294033394     
   6.24229058567549        2.74007140323465       0.469581922842147     
   2.21869889726391        2.32333857660071        4.38380432510773     
  3.568959904981568E-002  0.363335740956464       0.120524325217548     
   4.11462946707756       0.352481408806823        3.89075383435356     
  0.763617011206217        4.21398279217146       0.139427406143590     
   4.31808504689779        4.24261045460981        4.35636464904235     
   4.03203715056452        4.19710700351722        7.87820340507134     
  0.315220545097505        4.23908671046848        4.25215481349616     
  0.427694607348670       0.382391330275249        4.08814808686787     
   4.55711097916822       0.308668824907016       0.467316384981093     
==================================================
     Total energy (eV)
--------------------------------------------------
  -277.376583913796     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  7.671193022032152E-002 -0.357338163932169       0.130158044082319     
 -0.414727778204968      -0.616849206627704      -0.625700523784290     
 -0.504260138683904      -0.306044702226370      -0.218200203873014     
 -0.263827199569267       0.762421543496046      -6.413604996352532E-002
  0.178617251945957      -0.384371602701462       0.577439752481950     
 -0.707056675644319       0.309596254472744       0.829372667422066     
 -0.119894320682134        1.17376585309136       0.361548042277062     
  0.150844448443796       -1.00189136126896        1.03605586991407     
  0.418148816240385        1.16763287543660       -3.68017511044874     
  0.534806843897029       0.466148258724332       0.297611131377767     
 -0.649479908363545       0.278110400446411      -0.384902855178480     
  -1.43352471123849        1.14029034280037      -0.416066822485727     
  -1.23808557333346       0.650970054696811        1.21837340841386     
  0.462435262346960      -0.299915558566136      -0.666862941890590     
 -4.867729766171933E-004  -3.77922261283301        2.07427516815847     
  0.540805854357161       0.275276419223384       -2.28287857339767     
 -0.232587878061628      -0.482104668524030        2.32033472781843     
 -7.194094573135137E-002  6.751520278984825E-002  0.390693178138467     
  0.111219765457255       0.239616883251377       -1.23996345027761     
   1.32307245384768       -1.02385361554517      -0.671234350757918     
  0.528232048866589       0.183830506020943      -0.178163354336136     
 -0.307855364816434      -0.240303232119014      -0.530492114836629     
  0.461028523348952       -1.32382615659210       0.707150131649733     
  0.557665713730553      -0.208159041715424      -0.185621467352205     
  0.244951025504138        1.95928458109066      -9.699014703014475E-002
 -0.487009150458321       0.236152072395623        1.54973196268596     
  0.511616747396279       0.357110049742493      -0.381063842711213     
 -0.288982660701494       0.190162369978311       0.217839458752332     
  0.981424120060046        1.09832001828307       9.440658377783270E-002
   1.07317657867135      -0.140058616306797      -0.432723490004998     
  0.153975567544230      -0.694288707060408      -0.462508195055438     
 -4.493156075431883E-002  0.240805317820572       0.131697680073549     
 -0.902329425542042       1.897426361317382E-002 -0.310915772231789     
  0.455400325027202      -0.495277529369946       0.422262560963042     
 -8.170137628850151E-002   1.74016963797462       0.345445763077254     
  0.195736551727822      -0.356003405036087       0.352990620405774     
 -0.660352097286890      -0.266894678106838      -1.661593303468861E-002
 -0.355472666802345       8.926983148088152E-003 -0.583202802156055     
 -0.344135885663287      -0.874736156860667       0.436603526539073     
  0.145746480056456       0.285776544634091      -7.476291563643275E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -28.3961693598865        27.3961682840937        6.63554754755669     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.35698381470492        11.0386101330396       0.821283110524921     
**************************************************
     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
--------------------------------------------------
  1.202107347226352E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.91649464970889      -5.417208744948851E-002  4.224151724404580E-002
 -2.208376143224815E-012   7.76965729835034      -2.868815470467971E-002
  3.552095609537602E-012  3.570904980649282E-012   7.87117091173788     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.24791999186416       0.426869819904129        2.15883562758350     
   2.22981563295791       0.397449013912940        6.12315565589025     
   6.28670307421616        4.29899101689773        2.34618749550016     
   2.35204449003403        4.16453927486641        6.04234417886771     
   2.30040187982175        4.27344501981929        2.06285743971178     
   6.38368270099370        4.18436904150997        5.99592783487687     
   2.26974088514404       0.209017557271824        2.14664424166630     
   6.25761771452686       0.444298620685752        5.86635062771603     
   4.24521935831284        6.10250379417671       0.329467859429250     
  0.305980985247697        6.18896834129267        4.17980419911815     
  0.319984935248198        6.19859899354210       0.196413787590071     
   4.26836799704023        6.15483645072183        4.27536863694383     
   4.32072129129391        2.21383289941646       0.169148336863096     
  0.263238201034971        2.29667255396582        4.09224708844076     
  0.289854026948143        2.42151840015175       9.351833224337026E-002
   4.15109540584017        2.26928341398129        4.19565385805576     
   4.38153666424542        5.97563063613506        2.15590292603638     
  0.350911447848157        6.14500167559242        6.11796344933338     
  0.290587663485318        6.02856982491152        2.25735537805127     
   4.02558737724263        6.53956999800457        6.19877813145393     
   6.19006848107620        5.72637215948494       0.266494102690754     
   2.29999941888521        6.09096516063763        4.12286646697005     
   2.25018990646635        6.57950695737160       0.212714006351652     
   6.21359073470450        6.25267081946518        4.32638683349358     
  0.353935470012401        1.89744678994053        2.09706857202931     
   4.50429421374706        2.11355048489204        6.08662584763244     
   3.87658223041614        2.36395798803933        2.17730711705040     
  7.688990713725445E-002   2.30243018020080        6.00591213868606     
   2.26084839411529        1.89325644715590       9.268757609857295E-002
   6.12025127733173        2.28569441529581        4.05146038910211     
   6.23518716857530        2.68542624309717       0.420568005490809     
   2.24687363030338        2.32890563690204        4.41435627517236     
  5.130736130045427E-002  0.360934234672063       0.132836723379185     
   4.09740271346994       0.371992232932399        3.84271059701410     
  0.765792817341252        4.19679868485253       0.157070805680883     
   4.30232354402957        4.23604596072850        4.32605131234808     
   4.03011572957103        4.17151513746165        7.86913672795280     
  0.328424418911171        4.26628624278214        4.20667881602746     
  0.437076659545073       0.365397347185585        4.11027961174963     
   4.52741343772815       0.260876787481082       0.471691913185861     
==================================================
     Total energy (eV)
--------------------------------------------------
  -277.396038510960     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  8.697433683812558E-002 -0.345317131183911       0.129533388188337     
 -0.337817824670402      -0.566924307291298      -0.349515538815522     
 -0.324661771932897      -0.220856024594766      -0.227676027866959     
 -0.259954368002911       0.736923907479940       3.688384829554472E-002
  0.181807117815776      -0.289293506062156       0.691526308701001     
 -0.734751331119637       0.244985664981427       0.763449756675851     
 -7.161051144134944E-002   1.08959480093052       0.430627343612212     
  6.268635696314365E-002 -0.751907444348322        1.05781734749309     
  0.457321105646641       0.741907589884002       -3.49984041265375     
  0.670628559897048       0.550374652197617      -4.816221793294063E-002
 -0.899929336458231      -7.293473549711374E-002  0.183941361294050     
  -1.44064540635557        1.39905381703897      -0.977395278571900     
  -1.48243740372553       0.592369290778249        1.43002729623227     
  0.708940974270671      -8.231719393679766E-002  -1.18260187907969     
 -2.736649135753234E-002  -4.14620081190914        1.64450187884722     
  0.513568684181479       0.112751844161039       -2.12416012966612     
 -0.295956215909599      -0.517605144527772        2.60918810638216     
 -2.410171941930716E-002 -4.908611037066231E-003  0.472051877976550     
 -0.137571809474937       0.281017201439396       -1.62957622982463     
   1.01047504598246      -0.831197530696357      -0.510409430425025     
  0.871926405547578       0.310450235916250      -0.384518976764976     
 -0.198187130604472      -0.193506624918929      -0.299248068518189     
  0.396917346515089       -1.18266836506422       0.314843935489491     
  0.618140906353238      -0.114550769047723      -0.209929992847185     
  0.227324756749759        1.97140377746897       0.171476138321803     
 -0.301327536502545      -0.123088342751931       0.934488169071072     
  0.660481096087892       0.360173968918873      -3.166337275595516E-002
 -7.267202736727972E-002  0.291603953055040        1.14521980676736     
  0.478887489286568       0.864502213702356      -0.311387351301895     
   1.20013995866327      -0.175793942887991      -0.606940134969327     
  0.350785113968132      -0.527339566427148      -0.260341671557389     
 -0.683480815665184       0.164965335226367      -6.040729007636893E-002
 -0.857460669017158       6.015181406648489E-002 -0.410754294718012     
  0.615100936194462      -0.959736580214157       0.734336590280794     
 -0.128564345533933        2.10603639687176       0.109297428776766     
  0.272579955765737      -0.264433298077058       0.403415373591424     
 -0.624209473887955       7.361600783818241E-002 -4.934497998933284E-002
 -0.414539525372038      -0.812981663105145      -0.315585848310657     
 -0.375948101094479      -0.453346539403029       0.356617621596644     
  0.313054107380302       0.675460228120010      -0.142036033561553     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -28.6556281890812        31.1091831082113        10.2196798345240     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.40994063632909        10.9653575843927        1.80724272536263     
**************************************************
     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
--------------------------------------------------
  1.202107347226352E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.90175610437832      -0.232027588901671      -6.265095977796739E-002
 -2.145551758358280E-012   7.80560647749305       2.565933636775325E-002
  3.543108261179088E-012  3.564465315822762E-012   7.84114688135896     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.15674615684142      -2.829571952286704E-002   2.04395242459269     
   2.17890037411776       0.375920860145755        5.97926058273892     
   6.12686052636908        3.89383807638043        2.14722230980841     
   2.32986113864903        4.30134142887230        5.92689701829413     
   2.33403659878783        4.12157523971935        1.95301834649770     
   6.34670079686351        4.10494448113085        6.12591230893997     
   2.04361093591536       0.410009560757872        2.01562720983585     
   6.12115661655710       8.030963058167144E-002   5.96005111764820     
   4.35480543190190        6.01720885951825       0.132183588845680     
  0.318476819598248        6.18182952070404        4.11293125603038     
  0.342022085931429        6.15473825141952       0.246227904785927     
   4.19251980585678        6.11208834437192        4.03813486478119     
   4.29809808387401        2.16057106893749       0.166693234617919     
  0.306429925187982        2.31573003722854        4.13993059513916     
  0.316434167445393        2.20211996305881       0.253303820460056     
   4.29722870255168        2.23421705151414        4.01019880564080     
   4.33252206342859        5.73235289114229        2.00859022423059     
  0.396212395379898        6.16839170471248        6.10930663805353     
  0.358238852176910        6.53011761335409        2.27545970074499     
   4.33731408772356        6.22264893109805        5.99279720105477     
   6.26523297215723        5.83644029996952       0.197356660155900     
   2.23902954817497        6.11614817191858        4.11358208656081     
   2.31764334834612        6.23502696643299       0.248736884498629     
   6.20710559855194        6.03684083276119        4.05945669330925     
  0.518896982275330        2.48588583610817        2.15346766857955     
   4.35441702403220        1.94585878514795        6.00689219705025     
   4.36576000431092        2.46507121708481        2.02891159973154     
  0.200725618134863        2.39274826428588        6.02149990861804     
   2.23144101836734        1.99490831172007       3.939948469557438E-002
   6.23183976785415        1.91244248997536        3.76196911130727     
   6.20722219939393        2.22273845067593       0.254506084941587     
   2.30553523660124        2.27564967802599        4.14976994356450     
  1.643084802934325E-002  0.258176541930343       0.195989321307387     
   4.22742874234884       0.309833061589909        3.91569047472291     
  0.426361751133683        4.12189205295319       6.762913926803187E-002
   4.31456288454744        4.16919477152294        4.48893217193150     
   4.08552550107811        4.06432433818694      -1.067420575006369E-002
  0.135019152769717        4.33680957819622        3.98178463633267     
  0.309066112146432       0.338325874823743        4.32682404103994     
   4.41917401120104       0.172385522321252       0.304740653131628     
==================================================
     Total energy (eV)
--------------------------------------------------
  -277.520292468769     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.135674229544413       0.316743967480146       0.515343346463020     
  0.511880673900526      -0.346740404814529       3.809366709717659E-002
   1.54826636684611        1.33755477654266       3.166192555803598E-002
 -0.344082998365345      -0.399487264735263       0.661088429889169     
 -6.042136041725647E-002  0.543308237457943       0.171281946441477     
 -0.254017820728414      -0.229635709772813      -0.322812280654521     
   1.17064282672218      -0.332672665330548       0.585579640484274     
  0.568551239308754       0.538039206689241      -0.169468873492268     
  -2.08057844593669       0.463665969619587      -0.553414127244602     
  -1.06752669066910        1.45866400098268        1.20733414834977     
  0.106421089303126      -0.494522390414415      -0.114758987157782     
   1.49498152180590      -0.335731162461012      -9.776330587673485E-002
 -0.735161565775078       -1.18546128692326       -2.20410902917566     
 -0.430658728220387      -0.138607491194061       -1.15868548247692     
  -1.28716593482193       0.882908353090716       -1.76051360783839     
 -0.347702573978887      -0.473858532471081        1.35419130719663     
 -8.698139589912558E-002  0.214188087636848        2.01350911945160     
 -0.192290365618113      -0.384953870316673       7.475312178481686E-002
 -0.331135206904564      -0.741243883662123       -1.88097728695595     
 -0.510163628447552       0.294323220007279       0.444970569705699     
  0.521362243734717      -0.564878987864383      -0.140292229142400     
  0.593794706225656      -0.183790828489809      -0.129091953992370     
  4.474109599782437E-002  0.131317122118470      -5.744663533773194E-002
  6.117296126408144E-003  0.243198960613098      -5.077657263937647E-002
 -0.186148957574530      -0.958770055056865       0.274013969773370     
  0.168334283411863      -1.884240189949884E-002  0.106881297150760     
  -1.84923946815363      -0.460358835817756        1.64608602513647     
 -0.232045533792092      -0.187826644521545        1.04030427344132     
   1.00880857258155      -5.354821985420430E-003  0.300268907057182     
  0.604069347401458       0.501664268100437       0.512838785650198     
  0.906414080048551       0.131201140055749      -0.157286395986067     
 -4.692683530213299E-002  0.353329527721954      -4.310195913585015E-002
  0.370899533510260       0.857001138254185      -6.990710690199459E-002
 -0.513664470245576       -1.19815538200827      -0.807051161678364     
  0.452414849475435        1.26985788910229       0.469096474184124     
  0.151609393669677      -0.381775668971263       -1.14371373283746     
 -0.112751660813226       0.554134999194523      -0.595868639635063     
  0.118345829013690       -1.86010215216171       0.103091379496000     
  0.200735729482023       0.640986497879049      -0.340852747505578     
 -1.574591414418250E-002  0.148605651760180       0.243723479072553     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.69446000338165        21.3391952226691        12.7255509722646     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   27.9004680256593       0.156633262109696        7.31282812214633     
**************************************************
     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
--------------------------------------------------
  1.202107347226352E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.89658887609807      -0.238979171220887      -7.061775498620991E-002
 -2.171486565497869E-012   7.81584200926221       2.856937450280689E-002
  3.543041181348059E-012  3.566599257856009E-012   7.84206856969338     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.14808041465354      -6.390642823987339E-002   2.04349723148467     
   2.17449238331215       0.374278760595351        5.97491818899857     
   6.12601085541474        3.88420578432892        2.13180038535304     
   2.32366011713344        4.31939679226674        5.92915685631854     
   2.33328897033607        4.11862839904368        1.94898311836677     
   6.33390248749411        4.10822302224760        6.14220292488911     
   2.03541205155735       0.423752093925185        2.01470820543366     
   6.12071425673662       6.659671044367606E-002   5.97801297936801     
   4.35950411748644        6.02483670032970       0.129362320311661     
  0.311458296764206        6.18844952561720        4.09409043219377     
  0.336732099061215        6.13941699005135       0.246474793607116     
   4.20294582453628        6.10995656286121        4.01237197849090     
   4.28980425441706        2.17085029950335       0.155020874133947     
  0.308454546531054        2.33020973943274        4.14736739509910     
  0.297567438330816        2.19802998668464       0.259624773718945     
   4.30946040098974        2.23008493140625        4.01423650475885     
   4.31283048059792        5.74758383764115        2.01072229273353     
  0.410966149146360        6.15282259489420        6.12110658689117     
  0.322398541460787        6.58957160766203        2.26040493126989     
   4.30182857102463        6.20952958314277        5.93983666623098     
   6.23711089447965        5.84392828826530       0.175824406992542     
   2.25169310502597        6.12760000194986        4.12790478807992     
   2.31448496809718        6.27758076239016       0.220201910826693     
   6.19737917217641        6.06784767512314        4.01968496559036     
  0.549066263849956        2.47343769580092        2.14842225677021     
   4.33402477381468        1.87168377025639        6.03662722969069     
   4.32140140425468        2.44692425249777        2.01989361193781     
  0.250291580541283        2.39492155763842        6.00362267074285     
   2.28048751809023        1.97062617845925       1.826661434500554E-002
   6.25582418367511        1.88853990314091        3.72564500762405     
   6.20157238047029        2.22012565374053       0.276043215453516     
   2.33430759561627        2.27571862052021        4.08053600876943     
  4.496494553064711E-002  0.250226987568577       0.221539819099311     
   4.21894338362430       0.298505447390517        3.90138470895369     
  0.387689923941175        4.14043642244783       7.321036645075819E-002
   4.32358398771473        4.15922415011982        4.47423959053060     
   4.12908245218550        4.04666129212258        7.80334341039887     
  0.114311735693482        4.32995836988784        4.00248516907255     
  0.294773679349593       0.329751681041490        4.31205415779160     
   4.39675578722368       0.159290527111742       0.288003884688772     
==================================================
     Total energy (eV)
--------------------------------------------------
  -277.392508932204     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  5.979587707650224E-002  0.597211104763643       0.411819686306632     
  0.515619768235219      -0.454356211493484       1.300000573090373E-002
   1.29096790159760        1.14803166676853       9.827723623111297E-002
 -0.269048575013845      -0.368756264768180       0.578459819578204     
 -1.355515095693273E-002  0.484582715154457       0.168557439785039     
 -0.200271348673550      -0.242312535391527      -0.451620963008470     
   1.29848947199953      -0.338963239757788       0.546199866689530     
  0.472710215461702       0.396586576170114      -0.267238417521203     
  -2.82439456726455       0.477771857570957      -0.907739751282965     
 -0.715064670948833        1.45217404342027        1.47968049417903     
  0.263686238328919       0.225897652701850      -4.538128608329332E-002
   1.13725523735287      -0.149834064912169       3.282544379027162E-002
 -0.615424048701276       -2.06990376376359       -1.92805907553851     
 -0.206697268563019      -0.626253994579590       -1.83458502720605     
 -0.312322101117341       0.891380945644896       -1.91329307044755     
 -0.330683969105569      -0.753181275093726        1.13066584052971     
 -9.644238674104969E-003  3.200008496959591E-002   1.59708506541806     
 -0.348431415098407      -0.338603896134609      -0.339636296412829     
 -0.163528274104018       -1.25220375138397       -1.50585722017531     
 -0.232589978865767       0.355176912862409        1.27042023797766     
   1.18883782849945      -0.541676498603385      -0.131064886502086     
  0.166711827920011      -0.267715776814864      -0.317368589553980     
 -6.477052606282183E-002 -0.183348358698798       4.352723705383167E-002
  0.115281145975920       8.321255797537255E-002  5.568314284395963E-002
 -0.338661882669222      -0.786628489897152       0.328526695252722     
  0.338015508910952       0.315616025457513      -0.554013799362412     
  -1.48124538282886      -0.169094157631128        1.87091195456648     
 -0.371465962376039      -0.131041868798523        1.62717372291083     
 -6.240591920868212E-002  0.350612948623315       0.450282441157382     
  0.272022289834759       0.634792543475505       0.659287890926030     
  0.934544214066078       3.042209947147203E-002 -0.264463835339028     
 -0.358403702344431       0.418074603032700       0.171320125337454     
  0.169817274389084       0.903579041322192      -0.310884731504002     
 -0.418125391708173       -1.14271280897451      -0.776469108148126     
  0.542642832754922       0.747243246940383       0.508281271878064     
  0.201508479664816      -0.385555303979726       -1.03976266208109     
 -0.254695801924687        1.14504479039774      -0.569274557183963     
  0.123678228596792       -1.49192615147083      -2.268681684545272E-002
  0.294226259953624       0.777513947763481      -0.183908192522924     
  0.198836851850387       0.225695112366935       0.323151529210975     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.99725007230561        18.3543680678849        15.7757577915599     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   26.1191133645961       0.468022727873749        8.80398375343133     
**************************************************
     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
--------------------------------------------------
  1.202107347226352E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.89028023297407      -0.243147626128665      -7.730293278855507E-002
 -2.165623949530546E-012   7.82793855265582       3.003578760140748E-002
  3.545099919182980E-012  3.569932957526779E-012   7.84341553589921     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.13962963079961      -9.570833926427202E-002   2.04559877202775     
   2.17055556504883       0.373357305686873        5.97197604554969     
   6.12732569357771        3.88108495055837        2.11645391330143     
   2.31732083141663        4.33904386915881        5.93219602440184     
   2.33281174645774        4.12016880511672        1.94522846709853     
   6.31886864703407        4.11362682317821        6.15726231973683     
   2.03117596664482       0.437499066793505        2.01579902833892     
   6.12191792565420       5.646094229583198E-002   5.99802574250725     
   4.35753806463271        6.03623654119258       0.124217865147208     
  0.302206528137260        6.19989669874947        4.07885129965405     
  0.332198605854081        6.12631641246065       0.245099597733934     
   4.21443084259869        6.11050557977456        3.98673436014742     
   4.27961694004763        2.17827333543604       0.139922097932696     
  0.309222252316958        2.34319304446178        4.14962785219420     
  0.278418343564704        2.19565866598831       0.259095304173669     
   4.32083375452731        2.22609201252509        4.02149407567487     
   4.29416443526780        5.76649984351747        2.03727357772233     
  0.419684139959354        6.13228995793624        6.13012595171399     
  0.285530966116758        6.63327908708747        2.22144836552946     
   4.26415983373197        6.20583068548854        5.90534194344316     
   6.22302530126437        5.84893012719489       0.152034695175194     
   2.26829137614080        6.13954646768261        4.13664919714804     
   2.31334109811537        6.31791869562799       0.191049528284851     
   6.18792620512888        6.10294519687940        3.97920509592505     
  0.571409109073814        2.44577104386544        2.14740898136339     
   4.31752119794842        1.80196631183549        6.05871760227475     
   4.25278554928177        2.42635465991413        2.03830314573948     
  0.294439731162453        2.39529465754388        6.01011191491391     
   2.33028659321131        1.95237432898165       7.651434926275902E-003
   6.28273207518035        1.87566017416878        3.70159222573822     
   6.20567304717878        2.21880628327986       0.292208515409324     
   2.36049608321133        2.28184168826973        4.01446994040470     
  7.608132498179296E-002  0.254312962411067       0.243244128707791     
   4.20072363002119       0.273044229278644        3.87468038398189     
  0.355657667987199        4.17672044604661       8.465423635489638E-002
   4.33572515227842        4.14468470041878        4.44903784604497     
   4.17016597130613        4.04566736423432        7.76474002621544     
  9.275320381545854E-002   4.30155643101840        4.02118826906658     
  0.285675551651930       0.332769689875479        4.29424238205691     
   4.37602883558329       0.150535283197363       0.279290981108639     
==================================================
     Total energy (eV)
--------------------------------------------------
  -277.313132003590     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -3.646384655307804E-002  0.935346293187628       0.250872473240077     
  0.490148679252351      -0.559776082678300      -2.093104812379723E-002
  0.950751096060412       0.908855538326821       0.178069508728967     
 -0.189334529388091      -0.329005329141249       0.441827387555441     
 -1.884957674425369E-002  0.389399069509405       0.212783152786178     
 -0.144715479689835      -0.275614565662724      -0.608963319697885     
   1.41425351325290      -0.420641558237530       0.534564288724857     
  0.405421648598813       0.267407945074441      -0.342504837823898     
  -3.19073514065348       0.475167776602044      -0.791083977081957     
 -0.346717371196658        1.09773764816423        1.28959579069750     
  0.437441520356442        1.07209438129330      -0.106121090743023     
  0.712813090169898      -2.609689268100319E-002  0.452620347197473     
 -0.220448406756656       -2.50521114103234       -1.11856468005324     
  7.246109806084394E-002  -1.01623413063273       -1.94891159973870     
  0.482365783123873        1.13092873557543       -1.86811005281720     
 -0.361546102308951       -1.16917626800575       0.873768990020466     
  6.443512877975395E-002 -0.156541505498015       0.606059143884256     
 -0.456554736356662      -0.183013099743206      -0.710756641964839     
  9.405721642266315E-002  -1.73634801016063      -0.637315500741150     
  4.615727250060773E-002  0.384791065967999        1.69478230221507     
   1.38980428227335      -0.459701095309151      -9.072272976951537E-002
 -0.371693250967437      -0.360590437964160      -0.474440330430975     
 -0.118939753717310      -0.458700743598608       0.135647501057949     
  0.300146202498833      -9.437412997512006E-002  0.237552837966465     
 -0.472734929465945      -0.538978757591457       0.205128788337318     
  0.509187865121656       0.634703232958247       -1.03492895574211     
 -0.902357203069943       0.141077773044163        1.19831015582501     
 -0.444318855914147      -0.120703840369085        1.65120871976923     
 -0.966504703269296       0.601408680646891       0.482252516156437     
 -0.207918728801567       0.670707555187469       0.747447814943281     
  0.619257395996247      -3.720018960363432E-002 -0.298802037998195     
 -0.647168398297698       0.458821981147695       0.477434620955900     
 -4.630691948709596E-002  0.718280780364208      -0.578443137433585     
 -0.273710449920044      -0.811331644717245      -0.664658314105421     
  0.593448336897162      -1.247379153138090E-002  0.634001097845337     
  0.250778360637306      -0.239894050174498      -0.810449698681585     
 -0.354099116585890        1.27003403317394      -0.435892961777720     
  0.164824231501388      -0.499335073678907      -0.101020195384278     
  0.381020338569567       0.561647366840645      -5.715212512827920E-002
  0.391472901350036       0.291329512794963       0.398539078702604     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   4.21805810886320        14.3540928974491        12.1864780036161     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   22.9039881559114      -0.296874873140587        10.0697520528029     
**************************************************
     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
--------------------------------------------------
  1.202107347226352E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.88424364408704      -0.245444115564307      -8.380469373308765E-002
 -2.169565683748108E-012   7.84104730958348       3.032385442659325E-002
  3.547843528708231E-012  3.572290035035078E-012   7.84521228113666     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.13223289348291      -0.123498193418747        2.04896562082760     
   2.16768490192432       0.372023299371674        5.97070936435374     
   6.13169020666602        3.88159213741681        2.09990083630861     
   2.30973331813438        4.35981834446107        5.93590674165947     
   2.33195550960374        4.12414923687729        1.94092132463450     
   6.30440191874502        4.12107498042830        6.17034892777900     
   2.03076097223439       0.451430208853654        2.01979258776735     
   6.12338990951424       4.924782431251824E-002   6.01775179399527     
   4.34722746497941        6.05141517286490       0.115628927021650     
  0.291107383756937        6.21461000373071        4.06629499636641     
  0.328393751606570        6.11664067851696       0.243041699523651     
   4.22823143769267        6.11139616103768        3.96258241976884     
   4.26924430091309        2.18125345997590       0.122286214688649     
  0.311468316511796        2.35397875477786        4.14662286802065     
  0.260471143234866        2.19649491059465       0.254156170559686     
   4.33178258528094        2.22190878714969        4.03055659174111     
   4.27496996417862        5.78650950039155        2.07414121025765     
  0.420160838220234        6.10989040194080        6.13010512826428     
  0.249882200467705        6.65273502192501        2.17385309078086     
   4.22911477718150        6.20918319195230        5.89248702029007     
   6.22565985143678        5.85156180289632       0.127309070985346     
   2.28245517920544        6.14954963806407        4.13679559324796     
   2.31037563614985        6.35106537398445       0.165491196156800     
   6.18098360301661        6.14277716131507        3.94146800376764     
  0.587161089467912        2.41173050038195        2.14701181464946     
   4.30214423732983        1.74429370003836        6.06348059550958     
   4.17467293356647        2.41017374539486        2.07510927271915     
  0.334745664227574        2.39662439463696        6.03769454434995     
   2.36688775273575        1.94671441967164       2.925769656671827E-003
   6.30490997286729        1.87345982560948        3.68839233852955     
   6.22095474195394        2.21826951635440       0.303264684865574     
   2.37451885386371        2.29767920424482        3.95444018977908     
  0.109873578869198       0.268027218198225       0.255511851350518     
   4.17679962251132       0.238571501013327        3.83804303589340     
  0.330740294762400        4.21539146346948       0.102920429075213     
   4.35254340303029        4.12943475867634        4.41561598650140     
   4.20386695061047        4.06616890083638        7.72014818282140     
  7.456635866839555E-002   4.26326214994811        4.04175525405207     
  0.284177655381030       0.343624279551168        4.27728029146099     
   4.35803529304573       0.146748428245718       0.280884124268781     
==================================================
     Total energy (eV)
--------------------------------------------------
  -277.129293016140     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.127000084749493        1.28805456696680       3.600093706209970E-002
  0.433746732761878      -0.651461406102218      -5.168177654014294E-002
  0.634770907005140       0.732731220912839       0.261156304604258     
 -0.107714378734094      -0.298175945721779       0.285870966244713     
 -3.983127184659269E-002  0.305994747670352       0.280302289855065     
 -8.828276674483027E-002 -0.311036516244460      -0.767389137371226     
   1.49308977513331      -0.595210437203901       0.539738339896059     
  0.371941104326614       0.150596999573357      -0.392937755932227     
  -3.00833437628354       0.450998917726111      -0.499474847999063     
  1.366871740115315E-002  0.646104322812954        1.02203314735399     
  0.574448590497987        1.97430069286807      -0.313101406241543     
  0.162394114907859       6.658157538548665E-002   1.29704781761563     
  0.276749244602626       -2.42874098840593      -0.197187784140173     
  0.331691417294629       -1.42650565527445       -1.54041926200169     
   1.17405428221650        1.31548581944935       -1.72886517354757     
 -0.524366680741801       -1.52454975784852       0.572168377775442     
  0.133878701131495      -0.365554759240890      -0.700702206346121     
 -0.512640728606267       6.239835692294809E-003 -0.884415086670110     
  0.395074913896598       -1.99642580782516       0.237221652723349     
  0.289082277992237       0.396198565751133        1.69884636758221     
   1.00618693329739      -0.300370783974083      -2.513456649775215E-002
 -0.798110764603599      -0.455960467257768      -0.567283743718545     
 -0.102346828371524      -0.662479141804985       0.199820279831067     
  0.503895013598957      -0.292547701547650       0.470496822658938     
 -0.613513812738169      -0.242919332967200       5.636718822844368E-002
  0.664998108453775       0.895240522637306       -1.20935910852484     
 -0.235322871232834       0.360856763108254       5.291321959763990E-002
 -0.517026198589012      -0.136304381429402        1.12350508025541     
  -1.57331821691028       0.728764542425889       0.440472183197820     
 -0.654291280428380       0.614396149499801       0.772444770582281     
 -6.189162318595858E-002 -7.668978733061523E-002 -0.319745183030027     
 -0.828592732958937       0.460290308435126       0.869100834832908     
 -0.220187658038707       0.466512484123404      -0.788856902612358     
 -0.128895755796243      -0.289451692969117      -0.504092457826049     
  0.636458792517316      -0.829365697187403       0.744452371179296     
  0.303062009564110      -7.375774969923969E-002 -0.523171050667800     
 -0.420786291998342       0.817314112891483      -0.221526492450443     
  0.182236912605783       0.644173024105227      -0.175189837954924     
  0.446415997878254       0.249918675336779       2.003460438547620E-002
  0.529079164812958       0.389219294222234       0.428433630405991     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   7.73964126186194        12.0347153404793        7.44702449710670     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   19.5583564863099       -1.27370531842309        11.4405696790025     
**************************************************
     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
--------------------------------------------------
  1.251625275540891E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.87824778622631      -0.245153980968735      -9.101360913848466E-002
 -2.186379017864597E-012   7.85541217306033       3.048263378876766E-002
  3.549675286463093E-012  3.570894384853535E-012   7.84759975936983     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.12343782651995      -0.146664173342875        2.05191378439568     
   2.16576319016191       0.370043290445144        5.96894581466739     
   6.13666918842884        3.88665853211791        2.08381159716502     
   2.30195091889807        4.38220921515823        5.94107431162329     
   2.33182933073987        4.13061087274770        1.93745147772090     
   6.29048264047829        4.12990274660061        6.18101241806971     
   2.03380016680362       0.464664311910177        2.02569877187030     
   6.12607089006828       4.447340252647532E-002   6.03649874585088     
   4.32942757174160        6.07085548032168       0.105080583063824     
  0.280739310842389        6.23160116556265        4.05747054255432     
  0.325831837460242        6.11266199054367       0.240322497932883     
   4.24331052077668        6.11385994563390        3.94040288063727     
   4.25968514547404        2.17975257029794       0.102084691818299     
  0.315562716060436        2.36097815393511        4.14004939857769     
  0.245182417255930        2.20136038161255       0.245843391334765     
   4.34160947718595        2.21499123308624        4.04111372055161     
   4.25899533769617        5.80349950277588        2.10433567507560     
  0.414773553385246        6.08699328723561        6.11615658794270     
  0.220979703973982        6.64596423792828        2.12820361143828     
   4.19974586183759        6.22164994335486        5.90158706631988     
   6.23913065439411        5.85492210626606       9.966070029621575E-002
   2.29041118261621        6.15553161418038        4.12753917627348     
   2.30507306719187        6.37387655022067       0.143408549614739     
   6.17989310690049        6.18084742826835        3.90653822607601     
  0.596160458866592        2.38062228484678        2.14465662619772     
   4.29716717741319        1.69992959096879        6.05213647311958     
   4.09539589756627        2.40054802052458        2.11310556542755     
  0.366645577346665        2.39806704780954        6.07821989486093     
   2.38073590723392        1.95544892333265       4.047824362855350E-003
   6.31621128949819        1.88318518670502        3.68326422356800     
   6.23657747646565        2.22301385743701       0.310619013589328     
   2.37684259912974        2.32439562595367        3.90552861700540     
  0.141984140033849       0.287142076625156       0.254979567599015     
   4.15110624190029       0.203125229473806        3.79160966688139     
  0.312833478140755        4.24098089869988       0.132607661305430     
   4.37306689815828        4.11978089277876        4.37506390139313     
   4.22947771004653        4.10123857507665        7.67438519852161     
  5.943659219540512E-002   4.23480181549585        4.06194797030882     
  0.289581551549450       0.361375514328770        4.26126100921793     
   4.34959470848536       0.151970171942872       0.291939700225634     
==================================================
     Total energy (eV)
--------------------------------------------------
  -276.853154653003     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.117029296798151        1.62311402896517      -0.215069092123582     
  0.360914046260188      -0.699343288188546      -4.657682961477674E-002
  0.414315475150765       0.622568928794502       0.335689873444922     
 -4.913430924993614E-002 -0.295320554615026       0.131852413025650     
 -0.108745308403446       0.237309965704136       0.341135749181531     
 -3.934030273763006E-003 -0.348868127037908      -0.908192201920172     
   1.49987877076105      -0.782173076228732       0.524302954104003     
  0.391825700752760       3.871386048634576E-002 -0.412034702683483     
  -2.49190809451179       0.438264991975883      -0.264512387565954     
  0.364440831850445       0.333319172981477       0.798174954854521     
  0.716698414920107        2.66051633552566      -0.658924948436153     
 -0.417278630959975       8.910426598664052E-002   2.40405787601935     
  0.586605469096456       -2.05776428105485       0.481086262473841     
  0.559120658002055       -1.70238678304855      -0.956189521957019     
   1.75023059276985        1.32631038818922       -1.47368790103366     
 -0.778063317968785       -1.57872491827483       0.180263774603252     
  0.170878687323258      -0.549655630491795       -1.90702152064610     
 -0.541031962615820       0.160069784000591      -0.763534806530077     
  0.627928560931455       -1.98039330211501       0.880882680082158     
  0.457566992332157       0.408694681900493        1.28451821092345     
  0.323490722950306      -8.242039329541491E-002  4.853268326807301E-002
  -1.03248358331171      -0.517772798007123      -0.591654633641129     
 -6.369807775227948E-002 -0.751977395669022       0.254337417510399     
  0.649600595426359      -0.459832539338620       0.734643381526914     
 -0.759005062601653       3.976776856701195E-002  1.232081917430172E-002
  0.726631122245120        1.06816820724088       -1.16516068761555     
  0.441313658429662       0.460867106837146      -0.910975371092041     
 -0.613210143637567      -0.121134479565835       0.305418396710138     
  -1.77150859640079       0.747419666591448       0.335085927414013     
 -0.987884797878602       0.454748963874589       0.728995865622390     
 -0.785887119433159      -0.112821477645568      -0.346322097867727     
 -0.912428428644454       0.394222586108672        1.30791180768016     
 -0.337572651221262       0.168823191840747      -0.902985684237190     
 -1.731676365682517E-002  0.254912643807098      -0.316150664465214     
  0.677643115398552       -1.32941480572294       0.750737603898528     
  0.343983484953833      -4.139076635721282E-002 -0.231210619377379     
 -0.508744949077841       0.149912376281722       4.705087790884500E-002
  0.174198592445717        1.39479603424753      -0.239780268369594     
  0.490799759284138      -3.749028447209753E-002  4.321987699377178E-002
  0.566931814914493       0.374354290763837       0.384696448994601     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   11.5017300565265        11.4168594229169        5.07788231609610     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   16.5814444367369       -2.08527064069168        12.3740511969970     
**************************************************
     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
--------------------------------------------------
  1.251625275540891E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.87390992675540      -0.243645341609999      -9.917891889978500E-002
 -2.191464114400670E-012   7.87024410805537       3.126266846472421E-002
  3.553077239869035E-012  3.567400024357450E-012   7.85132643775272     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.11630295874946      -0.164525473558985        2.05264057959464     
   2.16583120115177       0.366811258096378        5.96793403898217     
   6.14228575628408        3.89457673395114        2.06946093837886     
   2.29525621685739        4.40426366100751        5.94770508708278     
   2.33357874877675        4.13786707717613        1.93517314054396     
   6.27708497797658        4.13905460148107        6.19157529497351     
   2.04011991744625       0.475118082969269        2.03237861731316     
   6.12979899872603       4.172857257778990E-002   6.05355733227609     
   4.30755458257776        6.09246695170047       9.384033656347232E-002
  0.271181735622848        6.25010397766762        4.05125488170085     
  0.326603237895835        6.11587695192633       0.236933604603783     
   4.25859748639117        6.11747609904945        3.92500002632512     
   4.25116260976909        2.17361922107460       8.322721169452936E-002
  0.321279557723808        2.36421886397474        4.13236120932377     
  0.233810760427534        2.20928160459452       0.235575808279176     
   4.35160103147675        2.20427720310301        4.05335676209810     
   4.24969478464552        5.81299761379798        2.10802667395851     
  0.401068101621974        6.06856589076369        6.09241117710146     
  0.204193470645105        6.61340246391433        2.09471208657264     
   4.18071144346798        6.24091741516176        5.93221949506723     
   6.26058121857229        5.85729128501960       7.229625709308037E-002
   2.28555589807418        6.15383040337717        4.10756303708584     
   2.29752494411353        6.38601589569003       0.125114153237160     
   6.18732807414791        6.21168042435181        3.88197313290645     
  0.593980898277656        2.35300737757518        2.14091994155123     
   4.29977939635683        1.67467726090104        6.02831260911186     
   4.02549207474511        2.39757129172978        2.13845025979273     
  0.394287880929484        2.39509232480382        6.12328964590029     
   2.36897940949283        1.97790633798343       1.246846404719633E-002
   6.31340186133967        1.89894320633641        3.68675837900396     
   6.24738231785676        2.22868604799583       0.313433261465726     
   2.36671585886955        2.36112969284813        3.87626655532533     
  0.169374694173616       0.309035600271716       0.242302295722412     
   4.12745095615067       0.173568051475280        3.73943349892666     
  0.305935285487016        4.24708003221242       0.173139339164923     
   4.39543798845876        4.10974992769734        4.33148875782740     
   4.24971835693151        4.13870928923921        7.63241062031219     
  4.806617581205288E-002   4.22742050741593        4.07869895601496     
  0.300929934375730       0.376734505221632        4.24611323999880     
   4.35572984427008       0.165214977740932       0.306566278739575     
==================================================
     Total energy (eV)
--------------------------------------------------
  -276.730116310318     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -1.895092799734096E-002   1.84828681410943      -0.431546490033072     
  0.284676129554622      -0.679131755405775      -1.603481966736547E-002
  0.261952247628978       0.566370645141538       0.395751159933433     
 -1.778021849724969E-002 -0.340015330893380      -1.830820671169391E-002
 -0.199795493888257       0.202138509284587       0.397689184108462     
  0.106502912629022      -0.397665717596398       -1.04823602955741     
   1.45769073699518      -0.910602660483672       0.489463660008873     
  0.438127699975678      -4.819359291002740E-002 -0.416565424441622     
  -1.79436659823975       0.436006556141011      -8.177448969600350E-002
  0.715015179015777      -2.046803808160678E-002  0.678180096243447     
  0.817564332366284        2.75138470119032       -1.06445280490728     
 -0.975109235459390       3.897261805594555E-003   3.02522183429470     
  0.579316166904969       -1.52781089361584       0.846571071109184     
  0.669339057449662       -1.60641414864484      -0.499391312080603     
   2.13861893569711        1.29778513757837       -1.06495542212454     
  -1.14038772878204       -1.43506645760103      -0.354675709347879     
  0.212929739951001      -0.631107020875552       -2.30802966188292     
 -0.512939031199183       0.284820329665487      -0.451466192966506     
  0.699177202078261       -1.66233093722878        1.28309610790926     
  0.517615736394390       0.429955433096580       0.520776248287194     
 -0.480552875326127       0.160270519717914       0.108943209102339     
 -0.881650985474551      -0.530872233894402      -0.530097084083956     
  3.150974013243855E-002 -0.716858734466489       0.266156158673193     
  0.516208306628483      -0.540698107425880       0.947003435837008     
 -0.867525199820895       0.235514213113409       8.761379288154127E-002
  0.694317780773364        1.11374449340453      -0.873252238355051     
   1.01503645234791       0.411541477364261       -1.48613910111790     
 -0.707393003665635      -7.890185357003239E-002 -0.600199375035352     
  -1.50846146202861       0.683126641528706       0.186907032127562     
  -1.13546568979754       0.249242761304633       0.666074758946334     
  -1.31972829472544      -0.151951401437093      -0.394107317149292     
 -0.819708391667511       0.252635944780791        1.68303064795645     
 -0.415930650270060      -0.265495203677385      -0.870012495161054     
  6.390168010410438E-002  0.613536239638109      -0.114885834618325     
  0.689638766353019       -1.22974480961459       0.661819041366629     
  0.380454723829529       8.898799969819994E-002  4.565683762178460E-002
 -0.625137067855751      -0.476871605872346       0.311246800098043     
  0.157983540243899        1.64567613058994      -0.290420100669921     
  0.489096930404974      -0.266380487942616       4.302005274927932E-002
  0.483792020035490       0.231282018017856       0.267958036676678     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   12.8428634951176        7.11959824445254        3.59422156933253     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   14.5235769163698       -3.29402566014580        12.9985310737760     
**************************************************
     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
--------------------------------------------------
  1.251625275540891E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.87045245347000      -0.241754657961555      -0.107524688873376     
 -2.201359203859427E-012   7.88496418793013       3.278729926191470E-002
  3.555023323387835E-012  3.553898920185450E-012   7.85562557421365     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.11103136423108      -0.177297132469254        2.05149882163523     
   2.16736097245830       0.361370902472971        5.96752765134378     
   6.14889355610369        3.90353567411101        2.05761943656286     
   2.28897725708809        4.42468422047390        5.95508379356042     
   2.33486865849700        4.14536628610937        1.93643613240772     
   6.26305978721487        4.14710679480592        6.20083648723587     
   2.05002685852522       0.484226739668856        2.04073569116959     
   6.13603016835457       3.754299266699047E-002   6.06989575021717     
   4.28222304594686        6.11542848506012       8.383499472851803E-002
  0.262427379446073        6.26908659886490        4.04720356935362     
  0.329747900222873        6.12599986012800       0.231215265128381     
   4.27180688309811        6.12088100242999        3.91785052883882     
   4.24585829336413        2.16522374222776       6.658399557208176E-002
  0.329507817668702        2.36430353955762        4.12336064423037     
  0.226930466116449        2.21963311313918       0.223572854280126     
   4.36040291347844        2.18960761926778        4.06523546090476     
   4.24718011031697        5.81327010679604        2.07893230046355     
  0.381429593220630        6.05436485275359        6.06085864438194     
  0.195632065486483        6.55895258332872        2.08321197574272     
   4.17133150865738        6.26670308843210        5.97168657948231     
   6.27771339645226        5.86391750466740       4.394309817242945E-002
   2.27116901528292        6.14476081536547        4.07944235979167     
   2.29222152229038        6.38638219699075       0.108399536106449     
   6.20259131580265        6.23356344613803        3.86974858159444     
  0.576672790204520        2.32787901996383        2.13710932083711     
   4.30933903378464        1.66914531803428        5.99068597258079     
   3.97078939001660        2.39972886093699        2.14213656758665     
  0.415298393009189        2.38947461328793        6.15630115374767     
   2.33539992644929        2.01143110027756       2.230443707872510E-002
   6.29407124346528        1.91600254970906        3.69762631123553     
   6.24313817277096        2.23206366376621       0.307359644508314     
   2.34257886988697        2.40341326586123        3.87131528019396     
  0.190753177935520       0.325881338930563       0.219761031011888     
   4.10319807165822       0.153683023747285        3.68433979044526     
  0.309864784247874        4.23749170616428       0.223081586758911     
   4.42348800030296        4.10209950694090        4.29097387165078     
   4.26305877841376        4.16717639000889        7.59864941392753     
  3.905750196729031E-002   4.24254008025352        4.09117182000201     
  0.321411333047257       0.386229314520381        4.23484616023156     
   4.36872014454451       0.182554370877271       0.325551676457943     
==================================================
     Total energy (eV)
--------------------------------------------------
  -276.894794004584     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.118369558957306        1.92710869805149      -0.581493535739048     
  0.222186554714011      -0.596146079187062       4.476384672224643E-002
  0.154225290192813       0.534233178647086       0.421329958295561     
 -1.388431733442269E-002 -0.423966432796612      -0.147867996358137     
 -0.291018013776002       0.200623525134216       0.436111970452727     
  0.236957457095342      -0.453363929331010       -1.17840638138791     
   1.35706030362481      -0.951346889072370       0.401146865901168     
  0.485884907128955      -8.865389391753148E-002 -0.409682033307494     
  -1.06124369807060       0.325597531632926       0.178732496949180     
   1.08946472241980      -0.422271857503497       0.631549281263631     
  0.791747562309169        2.39825182424839       -1.31324173316473     
  -1.36849746871919      -0.174918721566896        2.71755183856725     
  0.214169271712810      -0.963485244074491        1.01058071974102     
  0.453073678070656       -1.11077940183370      -0.224421935999592     
   2.20319659609460        1.19254312321359      -0.615611801762802     
  -1.51797715988812       -1.14864161350856       -1.01629044761839     
  0.295006785210864      -0.544253941885226       -1.63647769060095     
 -0.427617277742324       0.385028809373965       3.098735596319512E-002
  0.647629776240923       -1.17067232996201        1.26095426096500     
  0.483343826675143       0.483551134618462      -0.400101393692446     
  -1.07628990903035       0.368426640052669       0.163192668697647     
 -0.536494738258583      -0.504920708551903      -0.414268951216970     
  7.698543987283710E-002 -0.581885457695155       0.237983836109103     
  0.113297423468905      -0.511500682524136        1.06363961667879     
 -0.895630820657565       0.320766384767270       0.208169411645839     
  0.573986469300402        1.00257008314344      -0.341548824787616     
   1.38404239735013       0.259331336958491       -1.57733712567664     
 -0.778639898081540      -1.132245654355296E-002  -1.30817724153437     
 -0.866765881609661       0.546031226955018       3.993306474350534E-002
 -0.963113806420222       4.135833402842690E-002  0.582204520480118     
  -1.41830693559254      -0.189507012126710      -0.454231933646057     
 -0.494079232299542       0.103125277379436        1.83496725448074     
 -0.466794535076492      -0.716355563210945      -0.739198223655693     
  0.143192909546233       0.720585217021890       0.106579242211630     
  0.634502473440614      -0.659870457834061       0.483974251789460     
  0.357723753639320       0.276460086885418       0.248546665242014     
 -0.748148277310612      -0.862460336526817       0.498515928010344     
  0.147125643377508        1.30312129040483      -0.346487793918432     
  0.432352934933165      -0.351216767389589       3.488944260728192E-002
  0.307710069512021       4.430884778006358E-002  6.246373745597224E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   9.87306025661013       -1.36636902682406        1.83651531104793     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   13.5323198007839       -5.33060567913167        13.4246934445456     
**************************************************
     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
--------------------------------------------------
  1.251625275540891E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.86777456697889      -0.240542347340603      -0.112523348392417     
 -2.213821298447909E-012   7.89948090852934       3.526894961274697E-002
  3.553521685263012E-012  3.559383608456191E-012   7.86036914064047     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.10704317146203      -0.185999887671266        2.05022262376007     
   2.16946024702594       0.355033891014525        5.96858745433275     
   6.15752790544453        3.91391162582062        2.05089213141206     
   2.28364335886338        4.44373401843935        5.96277730508696     
   2.33592776975834        4.15263935640768        1.94054532420660     
   6.25061634559426        4.15383972131133        6.20945137249153     
   2.06358301796343       0.491498825372613        2.05338375938307     
   6.14528383197077       3.039925342359600E-002   6.08868932166261     
   4.25413372421213        6.13864228698737       7.600849409502167E-002
  0.256581272285828        6.28705662025962        4.04561057711599     
  0.335503657845963        6.14037974084220       0.223154450303897     
   4.28207686259950        6.12259467911624        3.92187881084666     
   4.24169437504459        2.15540451922092       5.368375009965279E-002
  0.338156717224860        2.36208754929110        4.11630830252572     
  0.224973997479201        2.23398709487968       0.211216912148534     
   4.36659075517725        2.17148613688938        4.07759423415941     
   4.24911027600199        5.80451847835669        2.02720203442002     
  0.353081521305729        6.04573716309404        6.03088509077501     
  0.197565746301178        6.48742607621411        2.09191521902102     
   4.16767166018990        6.29997163719216        6.00629620664659     
   6.28297017476334        5.87610790039304       2.255918734247143E-002
   2.24882928362267        6.12967546854563        4.04862630493411     
   2.28743106038186        6.37867883129303       9.705736753678816E-002
   6.21826114867793        6.24823358992432        3.87745886093948     
  0.544662081262627        2.30822796439783        2.13624677485034     
   4.32481819808743        1.67692196296471        5.94794308809958     
   3.93750576937657        2.40433314557626        2.12387067755899     
  0.424856605275693        2.38016108842513        6.16937397728277     
   2.29014980492900        2.05614440342338       3.161663884500991E-002
   6.25942880133742        1.93159808698154        3.72075904212074     
   6.21925029782874        2.23505034580592       0.296786662010613     
   2.31325184572468        2.44431517360952        3.89503456759073     
  0.206550202518767       0.328307885555798       0.186546501092708     
   4.08112014720275       0.138252529231831        3.63488729279279     
  0.322760643146397        4.22000659051249       0.282622553687010     
   4.45585917741360        4.09953137506886        4.25765249638935     
   4.26362586119498        4.17824945328667        7.57638334272052     
  3.125137971792883E-002   4.27602344495291        4.10011154487386     
  0.349143404208251       0.390718980573961        4.22509945394688     
   4.38222942117526       0.200698124411265       0.347361875742259     
==================================================
     Total energy (eV)
--------------------------------------------------
  -277.224471490044     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.265994374627644        1.83827794486578      -0.629672167319253     
  0.171873007974261      -0.464490330322397       0.127951495662239     
  7.279314357431524E-002  0.494996268850920       0.404423286388860     
 -3.254960928744276E-002 -0.532070300335691      -0.239774087446943     
 -0.351394626131645       0.210348257708635       0.466989301872050     
  0.323725731592481      -0.506547013502828       -1.25254287590007     
   1.18497415920115      -0.888097564072292       0.240980916326448     
  0.531309828145979      -7.850856418164104E-002 -0.397221150399985     
 -0.391576542771061       1.987177938184173E-002  0.406910099663716     
   1.38328016722641      -0.792057430244578       0.604179240056509     
  0.539291415230592        1.90758803057855       -1.27944918951008     
  -1.61917845860632      -0.363236838277706        1.86216677105052     
 -0.297763147169871      -0.416916792178783        1.07300249681722     
 -5.342891120624987E-002 -0.461052652105176      -1.197435695522748E-002
   1.91854756539074       0.864629255377760      -0.274608414347108     
  -1.91002729537386      -0.657243159810838       -1.78916674425861     
  0.392988579685573      -0.340293222268331      -0.419891682883669     
 -0.268714713711258       0.465040362152474       0.530602445028450     
  0.481615223007197      -0.637736395012630       0.903729452241250     
  0.393913364311792       0.530988885301455       -1.13865962360484     
  -1.27684075468788       0.473947599419783       0.212252617461887     
 -8.212925602360346E-002 -0.445877853819459      -0.266768558047224     
  5.832275014920828E-002 -0.390286012980978       0.183875593493292     
 -0.364050961495055      -0.348628000397934        1.03803331778497     
 -0.820116411096805       0.266163990554969       0.302779940069854     
  0.397924506881711       0.738731711738655       0.430642666521817     
   1.48790545066464       8.320403277973953E-002  -1.27958864817086     
 -0.851234885576551       8.165387902194531E-002  -1.66811311784777     
 -0.179120173660270       0.329363249512476      -6.824486262351206E-002
 -0.322676284089028      -0.158370810790044       0.420417790931398     
 -0.947579953922412      -0.218973868568857      -0.510661298746603     
 -8.493514071690361E-002 -1.089588948388969E-002   1.66734491840307     
 -0.481885235320000      -0.906328157234337      -0.559414969924522     
  0.226960423097905       0.733159192686969       0.322283770844332     
  0.494231518817325       5.770678273667246E-002  0.226984006691603     
  0.265772393652337       0.334435318862276       0.372083819576311     
 -0.810091165916564      -0.933751940886379       0.545251931619050     
  0.129802191394077       0.637893532979451      -0.387166427111940     
  0.342964037932280      -0.385374895194333       1.423119461339734E-002
  8.196047715460564E-002 -0.134758519749642      -0.186817250898842     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   6.69446134507283       -14.0269298094359       -1.15012847846261     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   13.3796707787152       -8.05366631651054        13.7197615468959     
**************************************************
     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
--------------------------------------------------
  1.251625275540891E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.88140267573526      -0.211458583707501      -0.117136721160196     
 -2.226828430703927E-012   7.96093147113088       3.917926688489110E-002
  3.561617110035776E-012  3.579231654100831E-012   7.89639003252358     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.12343403645028      -0.151994111655188        2.04308609630371     
   2.18784065950619       0.297426162199037        5.96638871597176     
   6.23259581229877        3.99725016085434        2.04735993854793     
   2.26411851252217        4.50942232233082        5.97681497652046     
   2.33390036682555        4.21163322568610        1.99637987497101     
   6.21206995496427        4.17870233292627        6.21857694203072     
   2.18604438986835       0.499203978176841        2.16544256392452     
   6.23180833940029      -9.005317530993345E-003   6.20235864633361     
   4.12609764940939        6.22640599705198       3.496946619154217E-002
  0.285924138392785        6.32724690045966        4.06506377391983     
  0.359191942143751        6.27527567614846       0.133794545930248     
   4.28208040631952        6.11238869074388        3.99285017882930     
   4.18957193087221        2.11024031039046       2.922780568744393E-002
  0.335539404541276        2.35109137448617        4.09401321284591     
  0.261644390561458        2.32000600437225       0.125370076803359     
   4.32249661467840        2.07636687130575        4.05481579609181     
   4.39413710523863        5.71937416801895        1.98655813067590     
  0.193990191769765        6.13679777550762        6.12035747263676     
  0.284887829436156        6.05697208393480        2.12136935155549     
   4.17685594176872        6.58260944748644        5.87042506023938     
   6.12187680489466        6.07345782000807       6.267368166378176E-003
   2.29920193609718        5.91682297253546        3.84506095087096     
   2.23838848400149        6.30096320978321       7.937927724113639E-002
   6.17411193616878        6.39801107024272        4.17747476408344     
  0.201319917339412        2.14979026586398        2.13693260667294     
   4.46569645379324        1.80503035995885        6.04229066744266     
   4.10067976043055        2.43466744049999        1.93457732828591     
  0.210664754329610        2.35340333716272        5.98270004656621     
   2.20506825710303        2.32720625061281       4.894220322382718E-002
   6.28674981858164        1.90495883048641        3.91975667909240     
   6.15958250353697        2.23761936320838       0.127204199790992     
   2.32930291541791        2.63730694027191        4.33877320078201     
  0.241453524273240       0.237024572186224        7.77290140853260     
   4.05920587452109       0.168049346420975        3.54003542044449     
  0.418716571998721        4.27988963024635       0.514600564417000     
   4.65984316024670        4.12630473247183        4.20024827427574     
   4.05367885592431        4.09847513757579        7.56389097597370     
  2.707324890617841E-002   4.34664131866054        4.09785785269039     
  0.631498453217147       0.328267676218674        4.12489573609330     
   4.37148594140540       0.159939746524308       0.369067795678595     
==================================================
     Total energy (eV)
--------------------------------------------------
  -277.049774696497     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.468217247316766       0.760594421844205      -6.326449224442370E-002
  0.366369687056299       0.478251835496034       0.403813959060126     
 -2.458155386520348E-002 -9.310766282607547E-002  7.828447536135021E-002
 -0.311959080883736      -0.870949231810191      -0.197752289634666     
  0.115937174980710       8.592531917998368E-002  0.330651258287439     
 -7.239706710842765E-002 -0.457675291355967      -0.777530442840288     
 -0.155963354781070      -0.448721775602649      -0.936200605849933     
 -0.208734621199203       0.682372440554499       -1.02921350315627     
   2.12947568768073       -1.88090332274844       0.309332663579178     
  0.191343845232941       -1.44328916215617       0.236453162782799     
  -2.22705460673886      -0.675953752920459        1.35014597948186     
 -0.688006845161368      -0.305292071027384      -0.785395957645568     
  0.286654917668672        1.16136031689773       0.154440935074542     
 -0.503592774081282       0.425465574838604       5.872382392888336E-002
  3.245593530081853E-002 -0.248120570189499      -5.251378351909570E-002
  6.918314379098539E-002   1.81613410869083      -0.134613373673037     
 -0.261763926204987       0.581763354364617       0.228048861332989     
  0.600334222900243       3.020423978822696E-002 -0.891714742780620     
 -0.363411067561497        1.59612279889346       0.157300770483965     
 -0.827095111288956      -0.282459211568361        1.25258854505135     
  0.589810210567407      -0.216267306106027       1.912177095201684E-002
  9.674996229819081E-002  0.445050972401922       0.552843655612981     
  0.438556670527368       0.398950395229707      -1.407976800202175E-002
  0.954398909325858       0.270900302754133      -0.410036730975421     
  0.745750851740173      -0.231638596361129      -0.642914019482672     
 -0.515149678862384      -0.338044355724884       -1.17954065887448     
 -9.524219794133880E-002 -0.183648204911092        1.44894430464169     
 -9.570168945835621E-002  0.199568037734686        1.77568276339058     
 -1.649610337801365E-002 -0.910624389826421      -0.168813044801371     
 -0.979078797794280      -0.608210273114812      -0.345991085805285     
  0.558778320194329      -1.544458086648831E-002  1.506263895471782E-003
  0.333174555329246      -0.961637886575834      -0.930010350084898     
  0.508542919743154        1.08285011184693       0.823936412955245     
  0.124771776362570      -0.361138545648396       0.639766154111572     
 -0.648327862084105      -0.362572015695264       -1.52768842917568     
 -0.455697123542283       0.131835875758608       0.337301090589349     
  0.392096643425336       0.794050742878038       0.111109303035528     
  5.051676661484403E-002 -0.327517021672230       8.821895989188348E-002
 -3.313910129436022E-002 -0.140786481482363      -0.196210666551206     
 -0.571632700718575       0.425686232809709      -7.881154811070785E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -15.4860820853799       -64.3858664627134       -21.6616214143506     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   15.4766378720421       0.579847418477733        17.6873786987739     
**************************************************
     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
--------------------------------------------------
  1.251546852926356E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.89239890632819      -0.198127686454749      -0.110957006794762     
 -2.232036320549424E-012   7.96574927792520       3.455106192052764E-002
  3.559713976591530E-012  3.589190257599890E-012   7.90079947284031     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.13716958302258      -0.127230716234526        2.04590599015502     
   2.19585790368532       0.288302696530789        5.96792078971786     
   6.25697580263031        4.01608576882962        2.05171253762906     
   2.25886459813912        4.51109643443965        5.96970583337908     
   2.33539685110156        4.22351212601829        2.01052483480645     
   6.21377809568554        4.17964577307335        6.21049900019606     
   2.21419801193360       0.497996686804565        2.18499457987294     
   6.25204143572189      -1.068003353127886E-002   6.21786307384440     
   4.12850548193588        6.22654309106891       2.911178574889043E-002
  0.301755869026452        6.31408056925588        4.06763403145726     
  0.346933288849052        6.29392300248857       0.118335161036164     
   4.27325823613978        6.10553388210520        3.99734892258815     
   4.17774527599046        2.11506369629465       3.077004146108028E-002
  0.319177223334392        2.35241358885972        4.08760159692590     
  0.268209616322960        2.33039019499552       0.107664383774351     
   4.30678270424356        2.07778730182924        4.03711222831849     
   4.43338852967846        5.72812800378981        2.04658853743052     
  0.202864937459926        6.17452878306420        6.12457370016771     
  0.286224890119405        6.04351769372785        2.10215522405446     
   4.14856280035992        6.63144974610595        5.86322419324250     
   6.10705542268982        6.11791183750476       1.380292737168387E-002
   2.34761685767504        5.88232794395592        3.82665934158168     
   2.22795971096009        6.30705335066414       7.564377894053488E-002
   6.19706754589793        6.46050306094750        4.23564696630376     
  0.154392705145632        2.10090422307289        2.10037773009999     
   4.48242010826101        1.82743765531456        6.05666017526360     
   4.16492104006841        2.43623180913730        1.96873428207862     
  0.141122703721552        2.36454162648019        6.01630170044625     
   2.23489076887297        2.32780771226104       3.462079386925098E-002
   6.31439780503601        1.86012928465200        3.95313654170734     
   6.21548856508159        2.25328653367417       7.752632087661042E-002
   2.38385507110354        2.63320257146273        4.40636241059586     
  0.265134171606224       0.268370513582892        7.74843517801385     
   4.07868234813754       0.164732116485328        3.58488468133912     
  0.401176655823602        4.29168835745952       0.469626277633718     
   4.68091064549777        4.13582906161319        4.21506815607519     
   4.01624883882544        4.12032935287465        7.57914076291573     
  3.792108718953903E-002   4.30485788865945        4.09929054800727     
  0.696163703329105       0.310680418975323        4.08877900789933     
   4.32399938324762       0.130950481676128       0.352426185489178     
==================================================
     Total energy (eV)
--------------------------------------------------
  -276.912490447365     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.399887654819974       0.669171796236599       5.912100851987151E-002
  0.344271620625750       0.581541158854451       0.447390102137609     
 -2.691398839729128E-002 -0.179436355663794       3.508584223276277E-004
 -0.353118264381013      -0.791691897126960      -1.128446501707672E-002
  6.534514430724510E-002  2.123294159354991E-002 -6.243761162576550E-003
 -4.351224087509920E-002 -0.422446490100514      -0.650118316993958     
 -0.233800290359635      -0.479422303370131       -1.12890935597245     
 -0.390939443287640       0.938057497042664       -1.14780740369565     
   1.68758152221913       -1.97761206896482       0.335868294207644     
 -6.341931034450210E-002  -1.08530483516259       9.006514578396901E-002
  -1.87252825171264      -0.635151852520292        1.60461979669425     
  0.485748900260037       7.747762578754304E-002 -0.372912352093567     
  0.991820158614632        1.01195073225280       7.011646955906049E-002
 -0.115539719323255      -0.191688292168878       0.412798794780525     
  7.301350136423587E-002 -0.384195895065062       2.743138820659149E-002
  0.742822532142376        1.84160673112033       0.612936492909415     
 -0.338560721689496       0.560729934011218      -0.572067634678527     
  0.549906064006613      -0.152924643994250       -1.26482267259524     
 -0.334282892925951        1.58078113058007       0.511250686232512     
 -0.757459505345237      -0.606064733875042        1.52106510467084     
  0.847372342688842      -0.397485941187524      -1.125930790887814E-002
 -0.578783126809480       0.456035760700203       0.559848227193837     
  0.440355901701028       0.305217439368831       7.577702827168413E-002
  0.707893612033452      -0.134343202474220      -0.743279379071877     
  0.996314329855276       5.269006722914428E-003 -0.126512309885917     
 -0.550976209528938      -0.302703346279082       -1.22959894109156     
 -0.337400270339845      -0.174216765124977       0.970256442136834     
  0.301928917767633       0.244349385593961       0.798761406107491     
 -0.412272077512432      -0.849998477465032      -5.777978243857653E-003
  -1.19778911994916      -0.493842005367477      -0.432845792587418     
 -0.322779500097164       3.539504820478945E-004  0.219687855567966     
 -0.392208099678545       -1.05597065531651       -1.24878413594145     
  0.501910802545331       0.742286257982082       0.935701818937819     
 -8.417944707462874E-002 -0.325517094098333       0.329860416977751     
 -0.432444663132548      -0.438728389309419       -1.29658332582823     
 -0.421172441939446       6.382159540604450E-002  0.282407978862566     
  0.667064430811571       0.665411794816102       0.214583630879221     
  6.684447083487711E-002  0.152615790097822       2.113565186902774E-002
 -0.243854874634593      -4.648601032122563E-002 -3.987696567921992E-002
 -0.356083339439373        1.20153316402673       0.193453154323410     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -22.4443523971679       -66.8967392823157       -26.9937953201679     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   13.3596576105146        1.88822890387427        17.7121466499057     
**************************************************
     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
--------------------------------------------------
  1.251546852926356E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.89976690309695      -0.186310534747650      -0.105133024763218     
 -2.227594814177241E-012   7.96768916452141       3.108639415846152E-002
  3.560838614366014E-012  3.597522959513263E-012   7.90233233191857     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.14863387107925      -0.103586351307806        2.04830692564989     
   2.20176153141109       0.284057740993964        5.97002003027075     
   6.27382665885892        4.03043664949124        2.05610626300478     
   2.25528060313346        4.50815067028504        5.96291407154902     
   2.33595822780791        4.23129748417807        2.02069134316719     
   6.21615902189227        4.17789147090633        6.20285659129166     
   2.23253081906797       0.496109316944802        2.19676116763598     
   6.26576224866142      -7.163426455803824E-003   6.22519963954114     
   4.13371263239748        6.22207277208907       2.743115267765563E-002
  0.314198573927418        6.29940912604111        4.06874342254752     
  0.333466893232044        6.30527466366722       0.111872638133814     
   4.26766067896686        6.10118414455707        3.99919935342062     
   4.17084581308069        2.12034513223907       3.270158713566226E-002
  0.305950752018055        2.35285809170019        4.08175488182798     
  0.272226605984905        2.33594313178820       9.508977755620608E-002
   4.29510331633895        2.08565285577827        4.02425159005720     
   4.45641999635128        5.74619531205698        2.08489992001014     
  0.219872198127831        6.20139698108934        6.10388612423978     
  0.284576625983784        6.05990406276772        2.10056604138987     
   4.11317410305271        6.65799488495188        5.88194819792062     
   6.11087571462376        6.14417853158497       2.035742016054288E-002
   2.37343496124442        5.86380637226366        3.82446645432262     
   2.22362377611123        6.31511998844216       7.158561801419736E-002
   6.22644072467230        6.50599428089781        4.26861737538561     
  0.132546209715156        2.06502766961593        2.06961650683772     
   4.48688357700611        1.84255843841909        6.04351719466697     
   4.21134598345797        2.43110483142357        2.01846765127692     
  9.249429966439886E-002   2.37912548068969        6.05588231802689     
   2.25403084313966        2.31344097833838       2.600357494849053E-002
   6.31623244932127        1.81773395576011        3.97373960287717     
   6.24853797389964        2.26405312962195       4.611916951128002E-002
   2.41865724735698        2.61082257346649        4.43319403820137     
  0.288604775046168       0.306197371138406        7.74531745732666     
   4.09352195288179       0.160016068706645        3.62623191403851     
  0.380893389595847        4.28795129050195       0.415321616297522     
   4.69034253782759        4.14167829562731        4.23263667181026     
   3.99375936824896        4.14955361191209        7.59003248712744     
  4.706001216406766E-002   4.27200701566647        4.09823162639508     
  0.742367733020401       0.295430112958195        4.05926074271547     
   4.27592814574076       0.126970382537778       0.340283600188243     
==================================================
     Total energy (eV)
--------------------------------------------------
  -276.916679909551     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.350012283988350       0.625136896223888       0.145682745933535     
  0.292081714434712       0.623827374517244       0.476296491441269     
 -2.547800160175945E-002 -0.222057349408612      -6.287827344270193E-002
 -0.378378540091993      -0.739017410519445       0.117155487112958     
 -1.279038190007718E-002 -2.156924318446467E-002 -0.252257205468593     
 -1.291231757960092E-003 -0.375958812042719      -0.548859581660811     
 -0.251497702675272      -0.500174823390644       -1.26575839730522     
 -0.477951386305513        1.09822208736233       -1.15645098019782     
   1.31444455658395       -1.66378721825866       0.308864692535717     
 -0.199035812422599      -0.646974269159622       9.511626366116274E-002
  -1.40144051156411      -0.565743110760207        1.44527537140466     
   1.23419579633733       0.529876760631850       0.266804328421068     
   1.39808289100630       0.885290605978161      -7.110850500896469E-002
  1.732442414230820E-002 -0.881238297198880       0.614685272068175     
  0.160143638157878      -0.534191552334720       0.211623519055119     
   1.24794083344313        1.56646013501100        1.11162338307348     
 -0.329564587084245       0.443597155214820       -1.02716840670466     
  0.560578704308611      -0.197205501723524       -1.03933990262021     
 -0.312911894197801        1.33523490168002       0.450978427074517     
 -0.496886313071094      -0.938484184864393        1.27396837986040     
  0.916422771066953      -0.456373819409277      -3.839317702767386E-003
 -0.984273805810913       0.377024629477889       0.512240599756901     
  0.246369303574492       0.176798509664135       0.175099588035390     
  0.334723674173016      -0.474758138669245      -0.991138762408169     
   1.04268710747868       0.237833241378201       0.292879858812099     
 -0.541212565487909      -0.228033509807611      -0.873772404017648     
 -0.520477310409874      -7.613502019768360E-002  0.316335719572230     
  0.565373713806125       0.308791427387012      -0.193089545651155     
 -0.589000752278919      -0.710591753963841       0.107134990952940     
  -1.08687900493741      -0.324627080269799      -0.481503488555159     
 -0.986176892223089       2.979491856664675E-002  0.409213976337120     
 -0.840473838484490      -0.884915682489150       -1.31157411896315     
  0.372922788445441       0.256636267430265       0.864128081281093     
 -0.227669815806681      -0.262035911771897       9.518651214454416E-002
 -0.239931581469936      -0.217700052549419      -0.957664392547794     
 -0.396190622475402       6.011833429370881E-002  0.196180213922340     
  0.816307629584223       0.454526700475955       0.341664811232679     
  3.568552580871814E-002  0.480440127770341      -5.465572528222591E-002
 -0.465002544130553       6.044620765602900E-002  0.141823102370713     
 -0.137906839397180        1.36751702562578       0.322383918198008     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -25.2719329613206       -69.9853021621920       -30.8540930748937     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   11.4708025983437       0.553966000470532        17.3202013020080     
**************************************************
     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
--------------------------------------------------
  1.251546852926356E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.90582993875210      -0.174394022116096      -9.613851359571028E-002
 -2.234629204200603E-012   7.96693066184589       2.569206707841527E-002
  3.557510573593696E-012  3.599926793897081E-012   7.90264032801589     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.15966341927390      -7.828412315433247E-002   2.05383911829271     
   2.20756944684842       0.281581466746789        5.97308018721298     
   6.29036564738116        4.04250310880991        2.06221696760968     
   2.25031347869269        4.49990260167093        5.95445294489951     
   2.33602221747895        4.23648324876310        2.02955930617539     
   6.21858529002384        4.17335030773523        6.19532120144268     
   2.24868618072775       0.492583082578394        2.20570297938699     
   6.27856769497298      -1.315839811459728E-003   6.23089449677123     
   4.13951317706529        6.21305774618546       2.771645567999069E-002
  0.326778677553847        6.28177033889106        4.06589284092799     
  0.317375292719852        6.31343310200835       0.108011961001912     
   4.26371230007121        6.09798751217842        4.00043186222258     
   4.16623081152727        2.12724345392810       3.447454174214375E-002
  0.292256920179398        2.35048783893453        4.07477192107269     
  0.276240225232768        2.33974075567786       8.327665197457099E-002
   4.28498089739425        2.09683834888448        4.01559729065306     
   4.47472952188566        5.76515593849870        2.10930726082772     
  0.248486661578981        6.22356607686362        6.06688982058843     
  0.274894841116388        6.09576058422000        2.10463137942517     
   4.06980298688708        6.66945270842503        5.91702643741407     
   6.13040448917056        6.16225505464038       2.801767213833736E-002
   2.38170606348855        5.85040308089955        3.83309028267126     
   2.22222057279936        6.32153174821102       6.846092019435294E-002
   6.26008339129131        6.54145479615355        4.28771373686258     
  0.127136030442718        2.03104447891622        2.04483783874556     
   4.47816103785894        1.85309072233527        6.02051353236853     
   4.25200393703602        2.42434908338458        2.07428654121119     
  5.113292772615609E-002   2.39705462003923        6.09053903318614     
   2.26508832814063        2.28605093572206       1.982000010709237E-002
   6.30592366180185        1.77265873877576        3.98827675702640     
   6.26288556937251        2.27317914661511       2.388561275223162E-002
   2.44159183952300        2.57603893855761        4.43820288239317     
  0.318138280307488       0.347727858842680        7.75319222467360     
   4.10779636443278       0.154727706735248        3.67215671924332     
  0.357322101808601        4.27933124630003       0.348135035264165     
   4.69014018930635        4.14527464618441        4.25125415283742     
   3.98038012078902        4.18522684580137        7.60461885753905     
  5.702916899372380E-002   4.24448860706963        4.09632159267378     
  0.785058191809072       0.283007068260351        4.03065799817778     
   4.22270264648337       0.143731994165261       0.333252603911559     
==================================================
     Total energy (eV)
--------------------------------------------------
  -276.931725305189     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.277899151639952       0.578088343041044       0.218627467901218     
  0.234768878630862       0.627307318605917       0.489635000525056     
 -5.888780373236770E-002 -0.213577524404057      -0.124368420602973     
 -0.346132571663176      -0.692974222165098       0.232370651419586     
 -5.923597825502728E-002 -1.216590376237858E-002 -0.427967167556751     
  2.953407451003522E-002 -0.302285727488497      -0.453537821023929     
 -0.196119629774920      -0.529235480082832       -1.39016288031011     
 -0.539334270354600        1.20261683263212       -1.11717502104244     
   1.00354713200026       -1.02741218635067       0.348672215513797     
 -0.304693339039217      -9.015488206148047E-002  0.100335922147950     
 -0.827167896474198      -0.467502881935648        1.05674014280268     
   1.62647052018682       0.953283146881874       0.863992506960249     
   1.66608650339328       0.780069858620580      -0.241611931826694     
  5.151354446034824E-002  -1.52302373230683       0.691477489127109     
  0.162352079498975      -0.678558946979291       0.575349553035062     
   1.68837677625831        1.12665929031402        1.63987809505628     
 -0.322037976780063       0.304449602195694       -1.26396297961877     
  0.582951337401411      -0.226306419709791      -0.501584221782710     
 -0.285374020499265       0.926667712383184       0.254795125452138     
 -9.366873245078558E-002  -1.20655499314926       0.799979042911429     
  0.737484964949826      -0.443439430712739      -1.397017743545618E-002
  -1.18216267523341       0.256257816614224       0.386189221222861     
  2.263215374541139E-002  3.272201264970470E-002  0.299881921739528     
  2.698005046517969E-002 -0.749073174650372       -1.15594317891252     
   1.00549778422096       0.496650120793389       0.645651613724348     
 -0.474283082314953      -0.141859657679978      -0.375955932121820     
 -0.676441094063172       6.917078075292557E-002 -0.498937271492721     
  0.716016423175365       0.287374915805819       -1.19964105486964     
 -0.656286278401724      -0.469730846294840       0.190192587421507     
 -0.733294422092522      -9.079631499508233E-002 -0.519234329741293     
  -1.36760349688788       3.852127787065465E-002  0.587234368106546     
  -1.30159033887503      -0.549711825709906       -1.27047865915773     
  0.154344686370992      -0.350020786059542       0.659525053811447     
 -0.371408298387412      -0.221159169281206      -0.118769276294902     
 -5.483218914175329E-002  0.204214770926827      -0.508798575926575     
 -0.357633823482154       6.528445585633377E-002  9.911613571025571E-002
  0.868331294520810       0.166041051500894       0.399118271110700     
 -1.911306455800442E-002  0.698265605532598      -0.140605431248795     
 -0.745829347862407       0.110599652780188       0.382533416969508     
  0.120716104656226        1.06225408589758       0.401418522770331     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -27.9235038375732       -69.9175364498376       -29.4043466360854     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   9.38477137138207       -1.53843255098581        16.3822625327887     
**************************************************
     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
--------------------------------------------------
  1.251546852926356E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.91151620491549      -0.162129125016263      -8.407586878990682E-002
 -2.230805019946890E-012   7.96390970762425       2.156504501174525E-002
  3.566170276708881E-012  3.620477875499363E-012   7.90261201427481     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.17171738636373      -5.284071427769221E-002   2.06254243282408     
   2.21400902205144       0.281002495918702        5.97785489610201     
   6.30592880947237        4.05253602246171        2.07299245864389     
   2.24387506553141        4.48799117354033        5.94918925992107     
   2.33451769477624        4.24010420717115        2.03944703871649     
   6.22234974413164        4.16583507477680        6.18903264340762     
   2.26636387168428       0.488314910831467        2.21191300398056     
   6.28983107377533       8.009049856583841E-003   6.23468925694165     
   4.14617736389409        6.20015621076425       3.142278830369447E-002
  0.337763844767794        6.26236990153033        4.06405829467459     
  0.299853670869253        6.31952587226334       0.106813448668052     
   4.26212394719422        6.09442458082569        4.00600237732987     
   4.16551013029187        2.13709559280931       3.687735164887621E-002
  0.278072060546464        2.34456812391633        4.06904659905742     
  0.280342471680660        2.34152702553272       7.335199859847717E-002
   4.27777566536532        2.10971175068221        4.01158322010162     
   4.48883352938647        5.78969810244071        2.11559807956192     
  0.283294595627169        6.23888898867005        6.02452154203695     
  0.255914324399643        6.14338562526873        2.11163865040630     
   4.02368400464577        6.65872505760373        5.96572937777760     
   6.15879270526511        6.17429106295158       3.635213315103216E-002
   2.36987960136737        5.84038519132797        3.84988225909368     
   2.22472937576504        6.32875670689820       7.389370298037608E-002
   6.29168424223993        6.56133501147137        4.29276971903427     
  0.137067613151555        2.00325280632602        2.02952018816896     
   4.45609399977636        1.86154718106982        5.99763085172501     
   4.28249322466421        2.41953306953256        2.12386415460786     
  2.110928421499386E-002   2.41986671163138        6.10732774352401     
   2.26757617242510        2.25127854393179       1.888387918322619E-002
   6.28795080473953        1.72816150734291        4.00064821956174     
   6.25620280078302        2.28213885104809       1.473642682718284E-002
   2.44437841025518        2.53227639235198        4.42145842391775     
  0.350346037686646       0.384323774335396        7.76802642331135     
   4.11655835231438       0.147708211783761        3.71317922773679     
  0.332737167836992        4.27288385167113       0.276031705737141     
   4.68029493114497        4.14937211410493        4.27147935528499     
   3.97671138782248        4.22295057357109        7.62374384852726     
  6.838159027378235E-002   4.22812211617730        4.09459395496316     
  0.820312499351962       0.269683729970660        4.01112096085358     
   4.17168720765179       0.174060773201878       0.331084347595369     
==================================================
     Total energy (eV)
--------------------------------------------------
  -276.948345304729     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.184028385854704       0.519349801526360       0.271661058134496     
  0.201363926420733       0.626314331703162       0.474809199986602     
 -0.119839759470897      -0.170497462021721      -0.179586294142519     
 -0.271625327299129      -0.697398107460459       0.302245403014617     
 -6.436821520463092E-002  1.188442603274749E-002 -0.521264286835783     
  3.061151701919760E-002 -0.211659360813562      -0.367023043834243     
 -0.137158551659750      -0.551128967300957       -1.46349085838579     
 -0.586714184868206        1.24599437458439       -1.07950588097232     
  0.759939323912429      -0.221602927939101       0.512579284225414     
 -0.439106645465934       0.484353928721360      -3.421228657889992E-002
 -0.199715377236993      -0.434021102331143       0.637707539165753     
   1.57285985892482        1.30547278029005        1.12087923008800     
   1.68779631261272       0.766912353459863      -0.371594540610147     
  3.471912157748273E-002  -1.95144268378618       0.657749634333810     
  1.410517428688217E-002 -0.771248652198207       0.863657222867180     
   1.91493927185060       0.557155980755979        2.12226539237942     
 -0.345645591618271       0.147936270133284       -1.15694883629675     
  0.583627723677917      -0.231909279331060       0.172223888814835     
 -0.260925898939098       0.524909110673281       2.953761275935273E-002
  0.342726020567594       -1.34492275370357       0.157233878673658     
  0.392077471408128      -0.387109672776886      -6.517660007963738E-002
 -0.896233643446968       0.116117046882828       0.227606317265202     
 -0.216567431790448      -0.110307414344334       0.420897220527986     
 -0.298527949865463      -0.884345266726176       -1.14242744866447     
  0.896363241536947       0.742470419373847       0.874360594184438     
 -0.355210788878297      -9.722232366837541E-002  8.890359615722238E-002
 -0.732680703699968       0.229989011428261       -1.30792434281926     
  0.776352968213833       0.156415794737360       -1.84221077929709     
 -0.508056016746671      -0.145076128778352       0.229320536596293     
 -0.202338492666790       0.176929247633042      -0.523669296921723     
  -1.40910080277886       2.629608495274852E-002  0.714244553868013     
  -1.71959710203331      -0.107704502092428       -1.11923948430923     
 -0.122459207706181      -0.898998471290583       0.405744795581801     
 -0.434919337820974      -0.176162353821307      -0.237855406559116     
  8.596078731580574E-002  0.615608136133250      -6.594365243532573E-002
 -0.300555646499439       3.485805716502249E-002  2.973466411217486E-003
  0.833464629146988      -0.137207413098227       0.369831708554678     
 -9.355121279977413E-002  0.648471624325301      -0.233727301981482     
  -1.00853791515858       0.170946557200213       0.607138883788143     
  0.411539233198195       0.422022142517958       0.448678358770037     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -30.9425971074162       -66.6961779262867       -25.8206762988487     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.78819024494546       -3.96379083115683        14.9808857254835     
**************************************************
     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
--------------------------------------------------
  1.251546852926356E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.91590191749014      -0.150477725958854      -7.073443028243070E-002
 -2.229802191196352E-012   7.95843415259442       1.843885619642216E-002
  3.566015408664072E-012  3.622065475059285E-012   7.90227007222955     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.18329101313276      -2.613746565552266E-002   2.07294507576971     
   2.22027222178267       0.281720560001642        5.98363646519499     
   6.31858719637573        4.06064347945989        2.08392203067654     
   2.23720005331030        4.47433132785971        5.94739589232247     
   2.33134101804022        4.24208564958148        2.05014215186452     
   6.22526587867077        4.15606046794056        6.18160675254538     
   2.28541468634361       0.482525252317258        2.21459616995304     
   6.29765494885804       1.984818671854298E-002   6.23453799596886     
   4.15408860760278        6.18397638058639       3.865409497183925E-002
  0.347372322789850        6.24067010838570        4.06209946124845     
  0.281341321822509        6.32241357748685       0.107740757968158     
   4.26327408299899        6.09078838363196        4.01628677972759     
   4.16767480047144        2.14763461169963       3.957838723315248E-002
  0.263067949973727        2.33407532063547        4.06480175451888     
  0.284373937050240        2.34116842111301       6.586166332883774E-002
   4.27533178657717        2.12418652398098        4.01215844427311     
   4.49639852999637        5.81365291714581        2.10642866451079     
  0.324642622410240        6.24990376412736        5.98999058283701     
  0.231490253532979        6.19780729267365        2.11594578108203     
   3.98533294445208        6.62497882970670        6.01774907029044     
   6.18981199568821        6.18009193706260       4.652771502716892E-002
   2.34487629742517        5.82822868186900        3.87378832449349     
   2.22860718216443        6.32915775137983       8.513944055801261E-002
   6.32096181435379        6.56301615080806        4.28240803868505     
  0.160909262721737        1.98456410955334        2.02548212858129     
   4.42340811524297        1.87043093980587        5.97779479560089     
   4.30377192803769        2.42075325988365        2.15706805047541     
  5.182173079400640E-003   2.44310194399843        6.10017624670244     
   2.25971380803565        2.21447218651850       1.900059059084398E-002
   6.26545282574482        1.68611530536511        4.00917684181445     
   6.23008124225776        2.28899391805231       1.641355360366557E-002
   2.42377371163063        2.48399467957457        4.38682676945377     
  0.384653133698776       0.410246866863576        7.78824754827979     
   4.11935072582434       0.142096689194435        3.75035949836266     
  0.306317876697932        4.27343555275198       0.204204067582747     
   4.66387992582301        4.15070408561335        4.28911314041599     
   3.98364269749634        4.25428818697024        7.65190276029566     
  7.696883432549541E-002   4.22525611744047        4.08856260510451     
  0.841543909272935       0.255909835331098        4.00136226671353     
   4.12878004650304       0.208673870572963       0.335419058221604     
==================================================
     Total energy (eV)
--------------------------------------------------
  -277.009548786569     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.109856686094143       0.439397844347908       0.281975668253944     
  0.186291170675656       0.611928162208570       0.449373359395453     
 -0.168666284639095      -0.109479785267645      -0.240881403802270     
 -0.200058886035078      -0.746366198222858       0.370960259478993     
 -5.309151975002439E-002  1.049708675929310E-002 -0.561505600701244     
  4.964878415919267E-002 -0.125040720811334      -0.270215904616721     
 -0.165764000190693      -0.544381341902500       -1.46677398289656     
 -0.581923293176879        1.23194556971529       -1.04911237025393     
  0.529128870291842       0.553254731641744       0.783630423751199     
 -0.539900654921098        1.00070638677324      -0.248833434783558     
  0.498534124865654      -0.417455167885624       0.316239616670657     
   1.30398507178655        1.44329361977382       0.997992214734811     
   1.52649419713366       0.807644445180308      -0.375158190923705     
  0.116698775157820       -2.13778474143423       0.587955674939794     
 -0.244451669827021      -0.798134685884564       0.900877838166356     
   1.76023295564729       2.145800105934704E-002   2.43121864935471     
 -0.388283436366037       4.592973357857898E-002 -0.748807724054896     
  0.487404851605256      -0.211468483428148       0.850383613238578     
 -0.239640202153118       0.202695091383772      -0.276237290607233     
  0.698373321217441       -1.28460737316867      -0.538574669225687     
 -0.124950367827653      -0.301464259974683      -0.174149733678670     
 -0.359770498071191       5.029745771716403E-002  6.229972045754664E-002
 -0.303162114129915      -0.232828824690910       0.543441545958118     
 -0.589908938121004      -0.917758131498934      -0.936406293105073     
  0.726540077415692       0.960234802181590       0.880234865864825     
 -0.223266805718566      -8.488296457582911E-002  0.525630539714243     
 -0.723110060321521       0.338554357450155       -1.96608899891436     
  0.767900057431680      -2.529676554715677E-002  -1.87556941008596     
 -0.286927254905411       0.225185833965816       0.232080099086997     
  0.273641979787658       0.473286469002939      -0.468401483037809     
  -1.05846591572023      -5.341479088714717E-003  0.739406624722546     
  -1.80165455843905       0.262687935630018      -0.963349334196087     
 -0.435363651743865       -1.35441008059887       0.171936661723590     
 -0.439681009178066      -0.163146740893076      -0.263091126730211     
  0.156620802217903       0.882247269017292       0.289055045053704     
 -0.245732799171552       4.809256180783768E-002 -9.230898852944348E-002
  0.712334090594281      -0.630046247347837       0.239348019269119     
 -0.197885261048060       0.471078150020551      -0.321257420184937     
  -1.20454701462942       0.131550212219450       0.742909099197088     
  0.672840836147882      -0.123516797081904       0.440390956408253     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -35.4634323702788       -62.4111514053723       -23.1926227696810     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.01105273152968       -5.39722128784231        13.2139521740024     
**************************************************
     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
--------------------------------------------------
  1.264653517082820E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.85694988554863      -2.970383211101264E-002  0.238034991091201     
 -2.225158588395840E-012   7.74501146131510       9.040600433715401E-003
  3.584785581561404E-012  3.539724288826741E-012   7.82742304525361     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.15647783595436       0.396430553028634        2.18924831022104     
   2.32370193881075       0.258351429068117        6.11601616046740     
   6.19421250706858        4.15445774597640        2.16605447972209     
   2.11763945043741        3.95552726996540        6.11623880747532     
   2.24319293589305        4.03936709015833        2.13979984741302     
   6.20226216029286        3.94835902834249        5.99861876761690     
   2.39572105942688       0.179267578228374        2.00809963919930     
   6.14232517975170       0.342669710726584        6.03935023300567     
   4.32970323684847        6.04245561168145       0.296345217803003     
  0.231008949943021        5.98776837022791        4.10016452323878     
  0.328951219847466        6.01757106391358       0.127194016530037     
   4.12215361041718        6.00955036717180        4.26555670724071     
   4.23673199924091        2.17093106693131       0.302288403044234     
  0.341906843009725        2.18101352528421        3.95263902417292     
  0.286526838826151        2.15833957223430       0.116618392727571     
   4.10565888106338        2.17561865527868        4.13026994949812     
   4.59789821513530        5.94910514844921        2.28469088320650     
  0.698962316888256        5.83958480949466        6.04581783644073     
   7.76377454918509        6.00048472021676        2.35275147181773     
   3.80217981167210        6.37934709371238        6.12726768722727     
   6.13330552881462        5.95908708688291        7.87007773545326     
   2.23533043416250        6.12431794040209        3.71644236722440     
   2.32417763752103        6.11382111383093       0.411831016650178     
   6.03079052941807        6.13748359935252        4.65298599853499     
  0.282856616458558        2.16858441403193        2.03711946993087     
   4.38793856544812        2.08065450784645        6.14497584162025     
   4.13589676901000        2.17569501727114        2.25484477006413     
  0.242357000453478        2.06423425569485        6.03728567647501     
   2.24681961550582        2.13221982171731       0.188977346227625     
   6.12924988354264        2.09468075898154        4.07834792633676     
   6.29502931368010        2.21219086783995       0.391110176602678     
   2.20596671210959        2.35770834223555        4.36581713373981     
  0.266408804461282       0.245490150814389       0.256429976483517     
   4.03822199901031       0.231107795052111        4.00166917384924     
  0.300380423383331        4.05900023928601       0.255041745384392     
   4.30150864853030        4.06554271156738        4.37950549593370     
   4.32053719215660        4.11612197325398       0.185896980500574     
  0.300609448730901        4.09323780020458        4.12102741940372     
  0.305892651665468       0.248297774856578        4.05525838033839     
   4.21405238723538       0.166606576138504       0.492432675494485     
==================================================
     Total energy (eV)
--------------------------------------------------
  -277.156680979668     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.252647640516304      -0.904129447265220       0.595590489793315     
  -1.55885982218624        1.01092222212661      -0.170221640575186     
  1.910951537942569E-002 -0.654673055392205       0.270873284371940     
  0.938462108853149       0.465512194912053       0.518534962903925     
 -9.766288524905012E-002  0.519866710444970      -0.227752556590120     
 -0.174146521767527       0.115136823458966       0.800322504748086     
  -1.20977144350897       0.174832189834485       0.953858708110434     
  0.241520860834666      -0.157617203210413       0.398214926958956     
  -2.75636640475733      -0.657203806019408      -0.302870732660889     
  0.538433011320719        2.28580016193535       -1.05081798926542     
 -0.583925889441173       0.523186467605081       0.725884565863630     
  0.435395586553769       0.982408130597128       -1.32671913417459     
  0.542524071143084      -0.190026192590839       -1.12524427796048     
  -1.67261186026163       -1.28600257275862        1.44609633504733     
   1.16521707107216      -0.528181009628778       0.244027674433410     
   1.63956028064979      -0.727645988382482        1.83089457435636     
 -0.448535317174948      -0.128029747106917      -0.292417502028396     
 -0.701030127420528       0.948175613731728      -0.265885512375880     
  0.309712964223952       4.083941981401047E-002  6.048898657333281E-002
   1.53819829986680       -1.95488490369737       0.747988603435209     
   2.85921171324863       0.187529884140288      -0.744726169312250     
 -0.578970112297831       -1.10550850793793       0.347628063694281     
 -0.686694166888471      -0.679039799738899       0.505901160560733     
   1.24503294215857      -0.641356481964637      -0.131705620441347     
  0.548394787558153       0.229301766278612       0.873653297625833     
 -0.410115367366487      -0.284303841416230       4.813935627111293E-002
 -0.453665462891973       0.722488022699779      -0.953921422369016     
 -0.198210243478962       0.352676521262547       -1.24970492302885     
  0.824561550256578       0.124627396839243      -0.193181606183632     
  0.469852783102179       0.140383846311383       8.390902500404046E-002
  -2.80257310721471      -7.640759212161610E-002 -4.636724867152534E-002
  0.506956339940725      -0.505624015846839      -0.931814151557273     
  4.491736945198851E-002  -1.06144055765004      -0.502513657245775     
  6.986555878368195E-002 -6.194652812365763E-002  0.102025706060757     
  0.459290672308414        1.13494606671967      -0.254642952967823     
 -0.322543441582093        1.04742776352053      -6.999364016317774E-002
 -0.449281836905026      -0.537488303920158      -0.165737752408453     
 -0.268150895398849       4.996453834169902E-003 -0.228477864362637     
  1.496276089541486E-002 -0.681050845800954       0.124588325234499     
  0.703538983572096        1.80921727814606      -0.450976559769352     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   23.5996218210107        90.0501768698734        20.5041267243636     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.85547607985504        8.20856452560109       -26.0905663641085     
**************************************************
     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
--------------------------------------------------
  1.264653517082820E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.85463785614616      -3.680301268723715E-002  0.241075031115019     
 -2.222362282000505E-012   7.73854070034145       1.381135983240491E-002
  3.589832044582209E-012  3.530791014711994E-012   7.82075681887515     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.14673098422522       0.395832175774959        2.18383015176421     
   2.31877066420784       0.253867256730642        6.11702503517876     
   6.17877603924663        4.14959151727820        2.16423456453916     
   2.13200330404360        3.93865494622537        6.11618805990769     
   2.23703637049038        4.02392409669070        2.14071778167255     
   6.20801615994265        3.94288233009584        5.99217666115290     
   2.38048553680366       0.156574590944013        2.00807881227607     
   6.13197372331385       0.342653952223561        6.03497851920460     
   4.33940959377559        6.03137550051732       0.284442001508222     
  0.228619604810427        5.99237438914164        4.11235239298339     
  0.334078215739991        5.99551589365625       0.128289310828489     
   4.10545822899244        6.01051382372145        4.26997573156173     
   4.23778433042068        2.15606061738690       0.299401864105179     
  0.340862003682536        2.19732972653156        3.96384832843919     
  0.292639808732204        2.13594555728775       0.118880468856205     
   4.11262144737588        2.16789982525345        4.13353751802068     
   4.61748742626042        5.96300151145784        2.29754121291446     
  0.690598912700139        5.84508728425106        6.04035298923399     
   7.73048864199634        5.96214109179243        2.36259044488651     
   3.79241419433892        6.37496633928442        6.11834568637303     
   6.14337890775458        5.92400262872830        7.89295559879677     
   2.23807318542471        6.10595054360994        3.69302877449120     
   2.31095081914429        6.07805735123170       0.378764068846905     
   6.02502692485770        6.08948156555703        4.66285545839168     
  0.302071537681008        2.12643229086584        2.03202957439016     
   4.38968293309368        2.09216850971881        6.13720618655893     
   4.10283785464413        2.16799308010396        2.27853442557806     
  0.210150713410019        2.07866010999511        6.06612008730450     
   2.28580370596035        2.07225029481240       0.237697687634588     
   6.11750956546526        2.09624324152204        4.06286012497215     
   6.28036062303982        2.22784659733177       0.393588991640537     
   2.26338128355067        2.33966352143480        4.38771751318389     
  0.317228492703461       0.244584635872932       0.278732609692381     
   4.05317154973287       0.256419765973590        3.96696533585744     
  0.350004883828811        4.05362618436418       0.266669172655628     
   4.24965523288544        4.05885713088978        4.38456360224635     
   4.28983340584726        4.12482159329459       0.212133563586475     
  0.326367567544400        4.05599350780026        4.13771012030318     
  0.330236567860306       0.261738798187469        3.99907311773769     
   4.19639284627628       0.168479049041477       0.491744403052521     
==================================================
     Total energy (eV)
--------------------------------------------------
  -276.910454464403     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.317175904456837      -0.946044351799933       0.605174655318416     
  -1.61174148382814        1.05695908619892      -0.105215327769836     
  1.122329318535658E-002 -0.715440183585166       0.266137416213065     
  0.852567549865376       0.639859867105745       0.646328865683989     
 -6.494780185440026E-002  0.487287565859211      -0.268254526055599     
 -0.284845742965474       0.116786354409165       0.830544301675344     
  -1.18913706765298       0.217743154397196       0.851876448837904     
  0.256602628198786      -0.268213463726274       0.279877522273310     
  -3.16400953907366      -0.295557308009793       8.145770917410596E-002
  0.459576295352793        1.65622157679980       -1.40259369152466     
 -0.652820379120646       0.779009209404240       0.948676438919569     
  0.781919200649017       0.762728164971402       -1.75623471434034     
  0.714248932125189       0.145844856353587      -0.656653495110803     
  -1.13542920858602       -2.19754017311732        1.07231019614009     
   1.11171405167546       0.172838013308237       0.898309399671130     
   1.96718268285043      -0.450429831716182        1.72168657157455     
 -0.563302953178620      -0.136331253758522      -0.507021983325043     
 -0.581897018817054       0.825683877904334      -0.329202467337406     
  0.575043622533662       0.160399294938058       0.105172099694172     
   1.62152502371852       -1.88575251805007       0.945136092932732     
   2.93086091356854       0.226059877984174      -0.889661109150462     
 -0.689260703642185       -1.02703164284931       0.542228934725056     
 -0.394348661614790      -0.514643931103377       0.670983167216329     
   1.21467486423270      -0.353517316860318      -6.177330410501022E-004
  0.471807563374565       0.399097950415072        1.21178047287702     
 -0.315818714286761      -0.382175584081500       0.210157750688605     
 -0.342542632836456       0.786813260623084       -1.62263912924644     
 -5.811476532511775E-003  0.203845662615765       -2.05912569515447     
 -0.132606497040969       0.296685184445885      -0.519406870824458     
  0.796462286043027       0.208741957370278       0.141472810955652     
  -2.08601444375342      -0.137517016728452      -2.597896070349849E-002
  -1.07026094780484      -0.556391622751283      -0.735734992132514     
 -0.205844653430811       -1.39955123817209      -0.627591335292507     
  8.836469529916814E-002 -0.709160857651201       0.337765232234328     
  0.358506343475365       0.623894748379346      -0.268067390820778     
 -0.152271339719493        1.21541624145717      -5.399228202476696E-003
 -0.420159992947674       -1.05558516454735      -0.225264735656745     
 -0.257108320930293        1.14902839221239      -0.132208003794212     
 -8.836544191662114E-002 -0.631292875114926       0.349910379550162     
  0.878549291296712        1.53502783984529      -0.571149891586110     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   28.9414868955028        94.6256331559001        28.5475601478209     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.00039580008645        7.33561932069372       -25.7058998466345     
**************************************************
     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
--------------------------------------------------
  1.264653517082820E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.79120673728194       1.981651987854688E-002 -0.185209144026812     
 -2.327032467318416E-012   7.96852916752694       0.194061786533344     
  3.669910499744826E-012  3.260435890133173E-012   7.83918610574398     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.10527118505950       0.101252606616235        2.08190623152144     
   2.20154223550329        7.97029874347188        6.07424417955145     
   6.05188656138496        4.17649210003749        2.19091954381981     
   2.29654216988143        4.20863997318058        5.99098406430402     
   2.26572099851702        4.29500655908881        2.14034362565789     
   6.22555941131709        4.04463542178985        6.21497712193648     
   2.04522123428531       0.514077842591085        2.06835768038577     
   6.19098199021081        7.81261335435612        6.14512182303951     
   4.15600098045150        6.17125691317852       0.278472845671797     
  0.267903394086112        6.02760352108736        4.27845486215434     
  0.360341299655038        6.09073660556742       0.343322762684161     
   4.14109038282360        6.09199145177438        4.16935391036713     
   4.07573447930396        2.16363314711733       0.105929677320721     
  0.274372168804389        2.08034849394368        4.12569027025936     
  0.263872382968362        2.13090372292214       0.128137390607529     
   4.17554446139436        2.09435755844892        4.09678743377030     
   4.14327074961193        6.29231997835747        2.20535963698298     
  0.378154797431866        6.28791662298169        6.23567525678402     
  0.255416200100512        5.90358765232166        2.31361137571142     
   4.13765772541196        5.80005365569961        6.09003234420772     
   6.10504755024894        5.89260710222227       0.297326898073890     
   2.20207883676714        6.23238116342581        4.14495604663363     
   2.14666826590431        6.32346957651359       0.378629344755924     
   6.07236258552770        5.92014151951166        4.02716126532886     
  0.688504868738759        2.48013508793312        2.07331815070876     
   4.48632024287028        2.00404360302700        6.06288868500458     
   3.92762579029804        2.22361599042843        2.09121259519633     
   7.60324806050250        1.97490570647442        5.89662178885664     
   2.17533728448523        1.84221795589200        7.56312058827295     
   6.09778024812546        2.19337978052128        3.55348966720279     
   6.06172861105039        2.51554824255280       0.416596161558269     
   2.23364380959644        1.79482578512690        4.23323711445669     
  0.106363315359471       0.136766532913538       0.459359019330948     
   4.50386412373686       0.104189069500644        4.00351264810354     
  0.490294380512860        4.14063313861942        7.70795265428408     
   3.93877609405655        3.99448767353475        4.13122647700774     
   3.84730447803436        4.15011816101211       0.194603538190289     
  0.369988952472440        3.98746160578880        4.41426484074009     
  0.172398183735610       0.114224704811800        3.83237989700211     
   4.61947758182678       0.211398495464044      -6.675178978632321E-002
==================================================
     Total energy (eV)
--------------------------------------------------
  -277.790235109489     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.431078859079097       1.492231974805296E-002 -0.726573502179810     
  0.451091049760378       9.178902958650423E-002  0.295754058801964     
  7.482962358048795E-002  0.162994860265235      -0.256179624066626     
 -0.160375320262050      -0.584675436286118       0.500803659860630     
  3.286459053266418E-002  9.631495542686672E-002  0.271456423829310     
 -0.875819033815603       0.315636460036833      -0.581221565520276     
  0.763063502218306       -1.59512544148882       6.704520952738630E-003
 -0.399148150647605       0.728048037523226      -0.170052912572019     
  0.188589131546762      -0.247882221239716      -0.672756752664073     
 -0.156379083184277       0.198739603153508       -1.28936831552439     
  -3.38126958304649      -7.619176471016738E-002  0.859792276384793     
  0.465518033137071       3.298510736537040E-002 -0.639727557939573     
   2.05599117803247      -0.273430518614080       0.410916863687957     
 -0.950235080199189       0.369334413930262      -0.274500789885596     
 -0.724401418328621       0.394175492362922        1.12518556073442     
  0.692402092161263      -0.757022750263946      -0.558782927810215     
 -8.981196254320771E-002 -0.229174747277783      -0.226659040911595     
 -0.225662790695184       0.220228476816000      -0.437780864578240     
 -5.959050675718060E-002 -0.440832768490965      -1.350014787826856E-002
  0.307432688883033        1.12118133550021       0.848188650297526     
  0.422683077807772      -9.720420230740691E-002 -0.720890073536615     
  0.176010734067972       9.105826046498344E-002  0.271632662236489     
   2.95793332282091       0.729533839226427      -0.172668975639545     
  0.585172731034511      -0.246108267300821       0.713629496267128     
 -0.786091055249895      -0.434455204144700       0.233584874336309     
 -6.585769171724364E-002  0.705493771842464       -1.24637138462734     
 -0.647240098929990      -0.334294123441249      -0.152479454586890     
  0.349426670074632      -0.686813439249424      -0.315800163771745     
  0.200227618821552       7.705962309597668E-002  0.170816311940247     
  0.366538730851142       2.180292043096389E-002  0.778174922007222     
  0.432298329685918      -0.435020287426688      -0.542371444851395     
  0.175388576961650       0.249099283117870       0.608062244952430     
 -0.207500666064738       0.128632405985206      -0.366962014104294     
 -0.739519726080646      -9.526465933044594E-002  0.604358958736895     
  0.253341910849452      -0.279355686134230       0.533511349422657     
  9.260692410712906E-002   1.19275064883561      -0.347290161786002     
 -0.144891575820669      -0.149192454248676       0.205942564199656     
  2.675002639958432E-002   1.00044150211908       3.688486048257452E-002
  0.152465035663300      -0.266065794351756       0.491199231754861     
  -1.17604629697714      -0.721963510206848       0.747661338903543     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   18.5189053479307       -42.5469967690024       -1.45485551962784     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.854210805333387       -18.1011221594861        14.8430311087346     
**************************************************
     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
--------------------------------------------------
  1.264653517082820E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.79011884505208       3.169858004997982E-002 -0.199023140381427     
 -2.326457186789340E-012   7.95877511023157       0.188770905707786     
  3.663119344316266E-012  3.264744875312416E-012   7.83553694683386     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.09463957624404       0.108339839996337        2.06840875585182     
   2.21200583741808        7.96202286389843        6.06319753027719     
   6.05633072494966        4.16751455330955        2.16888352452676     
   2.28667711760314        4.19073674515796        5.99325203009888     
   2.26274366308839        4.30190228224653        2.12062409590759     
   6.23032178527019        4.03436903515357        6.20946518346252     
   2.05447361368697       0.519864539486209        2.05704258327176     
   6.19335629881125        7.82334400725231        6.12878583675066     
   4.18120659018183        6.16047245108746       0.280040017439044     
  0.258676934378067        6.03663664230277        4.27688731472702     
  0.365250460692539        6.07860185116115       0.345769743235784     
   4.15045741976860        6.07805756060776        4.15871132945094     
   4.08339964381417        2.17904710533733       9.718675001614542E-002
  0.256401495762551        2.06468892444775        4.11306616221070     
  0.252701933780535        2.11723769564640       0.133020889918092     
   4.16916581591407        2.08241955728198        4.09736609667674     
   4.10898014830092        6.30199964517869        2.21448976197615     
  0.413642845823713        6.26270994147949        6.19611848268849     
  0.238001626238429        5.88640075067645        2.34528037502305     
   4.08558688502278        5.77310181138975        6.12461865974751     
   6.11367759716267        5.85508275734309       0.293044355776092     
   2.18451823554152        6.24812075766001        4.16568917176468     
   2.16566217140173        6.34292040857497       0.410908722407566     
   6.04924634568234        5.98648819986678        3.99475421951244     
  0.751239208759317        2.48148910369352        2.06150165969339     
   4.48733765251887        2.03132493241342        6.05075770861665     
   3.89885455486525        2.23781200076299        2.07657228016838     
   7.57484985841909        1.95076533598052        5.86410209489602     
   2.22607360248283        1.84864665220058        7.56502135349172     
   6.09934332332813        2.20827983427241        3.56736849090514     
   6.04206826702556        2.52381904882182       0.383206605769196     
   2.27894920361938        1.77863383046529        4.20968596657116     
  0.109719334127163       0.120894592872665       0.449200427427256     
   4.46711669022996       7.773786502781702E-002   4.02801990125566     
  0.514053434503330        4.13135180298244        7.68718243296791     
   3.94184249406646        3.96728088542311        4.10450960771271     
   3.79735218948779        4.13314878192081       0.158196413190562     
  0.333163303537507        4.01246736743816        4.43236131957594     
  0.172714883708795       0.134492785155271        3.82869457680293     
   4.56673799244406       0.218637714209380      -5.987321711621601E-002
==================================================
     Total energy (eV)
--------------------------------------------------
  -277.728713976816     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.464539916620015       4.159127979060886E-002 -0.643008562881641     
  0.486063413754735       8.144514488077785E-002  0.410966688237571     
  8.710848750806599E-002  0.176589537847025      -1.823906988890958E-002
 -0.235534148132934      -0.620647538704619       0.239511870545990     
  0.104541494017405       0.152939917868018       0.353591970178417     
 -0.815828529719523       0.331939373645154      -0.731177039130324     
  0.859116514505087       -1.74810676302387      -5.401571779454007E-002
 -0.445792579468054       0.635400971806612      -4.200148025696090E-002
 -0.639321735290429      -0.245250532885716      -0.613891078829899     
 -0.100113687198063      -7.714510971191446E-003  -1.37969712620488     
  -2.71656022227944      -6.288732276066947E-002  0.599289834980995     
 -0.455820667479306      -0.145849147944912       7.237395190936285E-003
   1.79709712006672      -0.434968753687487       0.568812874090889     
 -7.589875928043727E-002   1.07893680795258      -7.860199399930576E-002
  7.664312442634207E-002  0.577574819975921       0.751312556782073     
  0.956843053369509      -0.687764078603845      -0.733749142769567     
  9.100816507619332E-002 -0.284247751009971      -0.408488253470772     
 -0.420039037884172       0.335032873122186       0.557551763897770     
 -8.216110810180455E-002 -0.379676909836808      -0.697358141822096     
  0.671998697951182        1.35913384810950       5.602982001661241E-002
  0.557539637060848       3.259044624144564E-002 -0.772747937570857     
  0.577746562669339      -6.639810662842278E-002  0.124987860735721     
   2.27979227584146       0.598126395082227      -0.240781684623835     
  0.999942158791619      -0.483099341010909       0.711445646242962     
  -1.38592963297247      -0.479881647703243       0.263370360993673     
  5.233699474868640E-002  0.561312805598159       -1.25351053624352     
 -0.312302848443130      -0.396979182795642      -5.733472182568680E-002
  0.417596227885978      -0.586801894278620      -5.670880069333994E-003
 -0.838859685370526      -4.804873649297628E-002  5.843216784448635E-002
  0.146549871545857      -0.133611323827612       0.462424848562234     
  0.711546084743646      -0.411769775808304      -0.269635443962643     
 -0.867263652540577       0.285993040038811       0.740085333694778     
 -0.396109969767400       0.280281167694916      -0.241558685396776     
 -0.457757118632562       0.361777680586445       0.523107426624141     
  4.764528790458730E-002 -0.419260226649229       0.702957391421125     
  0.118302648724319        1.57217683452589      -0.249505542804166     
  0.148642425116164      -2.537082267780590E-003  0.476781904418774     
  1.304823516114647E-002  0.407635984895207      -5.650945695681184E-002
  0.126921005669844      -0.433811495790478       0.382133144350563     
 -0.607271429389144      -0.793965455916755       0.554753727063327     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   24.1974561271756       -33.0603849772025       0.145142016724920     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -6.237356923465924E-003  -16.9291829873826        16.8545411916572     
**************************************************
     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
--------------------------------------------------
  1.264653517082820E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.79009574660755       4.426916891951321E-002 -0.212982696301217     
 -2.329297060205265E-012   7.94882856788221       0.179437214984621     
  3.661795811989145E-012  3.272054080123450E-012   7.83180030553445     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.08351960160247       0.116671684701278        2.05195308938190     
   2.22447542513190        7.95320267213964        6.04892445506953     
   6.06177144729611        4.16078169555238        2.14559492212549     
   2.27640554097497        4.17085659081987        5.99409037554117     
   2.25866602214721        4.30862694100971        2.09862852340670     
   6.23376064886532        4.02487505292349        6.19958642152160     
   2.06527621515289       0.521650860492817        2.04539362020948     
   6.19520297270105        7.83614212042966        6.10843949644078     
   4.20419129098502        6.14931910486350       0.277524959679999     
  0.250596216516358        6.04447656887320        4.26925243893035     
  0.363649762848584        6.06688728936932       0.347311536264306     
   4.15915189722885        6.06449829450929        4.14596307756674     
   4.09693144609073        2.19326801330600       8.708411796930333E-002
  0.237891425914570        2.05137662134137        4.10086522763267     
  0.241800315058991        2.10496153137755       0.139178348077881     
   4.16647449868865        2.06955297446560        4.09610539114132     
   4.07753214737066        6.30954589083827        2.21906728115559     
  0.439892324585678        6.23960124943726        6.16127861919147     
  0.219481979621349        5.86468521168187        2.36242911465585     
   4.04491305153638        5.77274079085125        6.15517440719353     
   6.12487941108316        5.82055312333450       0.275753704767831     
   2.17311144859727        6.26346373974376        4.18641140523550     
   2.21931011316171        6.37178080367416       0.438558766434420     
   6.04448876084623        6.04678950215605        3.96755056681878     
  0.796648302275682        2.47628970677804        2.05739035298731     
   4.49032019643816        2.06809769778872        6.02143226593898     
   3.86333155978899        2.24454563103995        2.06169659412066     
   7.55949092686626        1.91903189719769        5.82611774437553     
   2.26180355755581        1.85459359829976        7.56712217977167     
   6.10793779031382        2.22216289915042        3.58704925846180     
   6.03534378128286        2.52368822870430       0.345455703183238     
   2.30985155987193        1.76747994568016        4.19412240646994     
  0.106132031936558       0.113116495399453       0.436988870170600     
   4.42523873858734       5.429640275061506E-002   4.06127108724167     
  0.538343061991920        4.11663117229691        7.67400325394881     
   3.94424400974080        3.96123210026711        4.07161396757293     
   3.75046606101523        4.11574107794129       0.125859562671593     
  0.298380322622958        4.04353827808286        4.44559319459319     
  0.177965844957125       0.142290292142180        3.83033799501683     
   4.50467667616490       0.216545120015852      -4.507298281180747E-002
==================================================
     Total energy (eV)
--------------------------------------------------
  -277.539283655551     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.465434699574987       6.689653579618113E-002 -0.486661128630468     
  0.467126465896339       5.784808648134879E-002  0.550831283294121     
  9.711069204070547E-002  0.152353253489557       0.221404775894962     
 -0.246969122263473      -0.585656401434897      -9.264902073826739E-002
  0.138660159690567       0.182767202238818       0.438866532802262     
 -0.701214683408150       0.352792688545073      -0.922301426629757     
  0.921772727091802       -1.88119297727210      -9.739630139726418E-002
 -0.491968042257190       0.511150066859471       3.669964733500249E-002
  -1.27492602190678      -0.217931278093721      -0.559607481797585     
  9.547322686716163E-002 -0.184251689622602       -1.31370581753969     
  -1.44983241738664       2.910891064577295E-002  0.322495251990082     
  -1.10254707892484      -0.335604254877071       0.393896699789863     
   1.27183302163118      -0.731563529057763       0.650351854750107     
  0.754392759581416        1.54849877701120       9.100240453115500E-002
  0.760194650286805       0.648781921885956       0.430166896857714     
   1.07314499571327      -0.341627789570508       -1.01620361124620     
  0.342707726719538      -0.347501650925209      -0.260472360423581     
 -0.560696591483900       0.431857206997684        1.29872750991072     
 -6.658078203768318E-002 -0.297168634513969       -1.15869290135950     
  0.925631121076888        1.38498861318038      -0.702933663763080     
  0.627703866000598       0.144192760532018      -0.768231379801405     
  0.814181353081634      -0.239896729672935      -8.143736048256668E-002
  0.757362018400857       0.343637268054989      -0.366287417999569     
   1.08841292295896      -0.617197971324925       0.679727617565361     
  -1.87352760643995      -0.466830458422593       0.335756202806438     
  0.142709578239253       0.381568586402039      -0.837599838298526     
  0.108332147628278      -0.431313644183344      -5.446874551390109E-002
  0.414061144842948      -0.361117384903635       0.250111382523800     
  -1.52109136732734      -0.119634800895565      -5.482946878265699E-002
 -0.282028012677455      -0.217976892549162       9.790155204330510E-002
  0.904787540982975      -0.351430352190000       2.936850378925967E-002
  -1.54328061070018       0.342466566703030       0.830453757820629     
 -0.502399465779516       0.372925104744261      -0.132525376502285     
 -0.181903527224176       0.829900308970341       0.443227190588610     
 -0.198458356338542      -0.507179586198019       0.870575552575295     
  0.182083512668151        1.56153197325612      -0.167468254461532     
  0.567962373225523       0.249239609734933       0.707146155629938     
  3.890634165371682E-003 -0.167055075341754      -0.120292513730409     
  6.126861428082964E-002 -0.456363390477558       0.194074345563214     
 -5.470763764926943E-002 -0.737201597922909       0.321539116666367     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   26.4268864037781       -27.1184574376880        5.96240698481574     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.677381747516992       -15.6180483004992        19.5354957614840     
**************************************************
     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
--------------------------------------------------
  1.308501800666727E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.78986643171720       5.520544610654482E-002 -0.226398025283346     
 -2.328960256488911E-012   7.93964165190862       0.168038999603890     
  3.654205011612974E-012  3.278948572184531E-012   7.82823561967234     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.07127103430951       0.124730411343396        2.03429592238753     
   2.23794300947491        7.94524959948471        6.03511118255125     
   6.06768659172419        4.15348144680091        2.12345432617285     
   2.26542354488563        4.14883659759756        5.99420424224995     
   2.25365700155740        4.31541799794314        2.07704608793090     
   6.23499977870645        4.01564491049678        6.18627104831777     
   2.07840708207861       0.517182687529214        2.03238996022658     
   6.19567359045156        7.84850691650312        6.08667641138860     
   4.22443971389848        6.13684668956222       0.273402311239789     
  0.243162754888475        6.05224978863593        4.25567845396303     
  0.359646084050104        6.05606824148001       0.347498410648411     
   4.16558521403464        6.05065160701200        4.13367974197306     
   4.11257822623403        2.20601908158660       7.766542793016702E-002
  0.221903701518670        2.04143182644733        4.08933842213400     
  0.234015776813090        2.09417007029825       0.146093069964774     
   4.16683117327442        2.05577775645082        4.09064898331225     
   4.05358297501792        6.31104355595314        2.21704435505391     
  0.458054261159607        6.22285812207409        6.14493814894272     
  0.202994482956755        5.83599333523937        2.35978014848490     
   4.01532806027024        5.79321676777675        6.17439644755956     
   6.14129397975448        5.78693522360085       0.248656951236514     
   2.17145526019534        6.27334132332571        4.20191698869080     
   2.28622160865391        6.40804489699700       0.462365961892271     
   6.05835652280644        6.09597549672161        3.94780184047177     
  0.816699921640119        2.46326667095893        2.05933131408021     
   4.49467417757687        2.11233501478738        5.97832472113962     
   3.82782935882151        2.24505906150229        2.04445064903569     
   7.55372523970536        1.88426189632499        5.78988682269253     
   2.27543183264969        1.85961114232012        7.57082539168097     
   6.11445867002637        2.23318471676176        3.60662525788029     
   6.04112966555357        2.51450572360115       0.308561276438918     
   2.31578826709926        1.76483020959548        4.18688497537532     
  9.570937304913527E-002  0.113207084163238       0.425351613195965     
   4.38022017553180       3.945332509676163E-002   4.10399614765237     
  0.562769403517962        4.09927452664746        7.67249203771979     
   3.94831573130698        3.97941805041913        4.03817276390423     
   3.71322076641632        4.10165804423462       0.103740608272676     
  0.267018120785132        4.07554274542891        4.45764697619283     
  0.183063294240717       0.135926170931501        3.83056753372812     
   4.44223706435464       0.202758754152576      -2.278647201174609E-002
==================================================
     Total energy (eV)
--------------------------------------------------
  -277.347181608209     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.432971009072447       7.692718511258660E-002 -0.319672014334329     
  0.420553891919002       2.803666393128285E-002  0.659309764082131     
  8.810811829279680E-002  0.143317555653631       0.421899171011279     
 -0.185500709697442      -0.485924668554087      -0.429500092127129     
  0.141060105682722       0.134693438301509       0.534257840205367     
 -0.558520900064149       0.416415234489674       -1.10555138321257     
  0.924555750557507       -1.94949697403480      -8.662637732741241E-002
 -0.545915509080993       0.329360111053349       7.907644012740174E-002
  -1.57360718472599      -0.159574175280882      -0.532642189115216     
  0.454449599769330      -0.313352200589499       -1.02511690915912     
 -0.376877088334621       0.150873477676049       8.935266079985470E-002
  -1.30992862012667      -0.349841535290445       0.536989719812149     
  0.550128613530166       -1.15175801086484       0.575895200624294     
   1.38640023109092        1.67131534411458       0.207780651349261     
   1.25806283374817       0.626846283309762       0.147904047593444     
  0.883559978332867       0.194140720708884       -1.39504738630997     
  0.638616714122389      -0.383632918589041       4.012258859934211E-002
 -0.658088394149530       0.489939235179615        1.50166537461601     
 -9.342254062594157E-003 -0.201497665694612       -1.29794066274311     
   1.02685544429232        1.19211563753304       -1.18111182732555     
  0.524801115364478       0.239119014789319      -0.726781930469587     
  0.755918289868864      -0.433635324946741      -0.289649560534649     
 -0.753219378359361       4.070860656778937E-002 -0.512327992740275     
  0.786457127802151      -0.647075598556168       0.639595188272526     
  -2.13789081790633      -0.383919459579037       0.414112406338168     
  0.187491672758712       0.191789632875208      -5.558622978710963E-002
  0.509410204491024      -0.419574011576002      -4.637207776742464E-002
  0.483643369142623      -7.435713660007782E-002  0.446646534014963     
  -1.60238053933948      -0.122227214420501      -0.134437508645397     
 -0.739379152821869      -0.226019526829895      -0.209508094356022     
  0.832521399025111      -0.280835050055677       0.288758584589406     
  -1.66297894271268       0.455173466232272       0.852891069061667     
 -0.532869216351962       0.297933346830859      -2.255406012149336E-002
  3.574371330841083E-002   1.06200986192387       0.329303990967832     
 -0.432665925500131      -0.479114943351798       0.966731893611210     
  0.230678786649541        1.20205682658452      -0.131035807883057     
  0.964981227190510       0.523134009979122       0.839883576977881     
 -5.549315135075348E-003 -0.531025629035452      -0.165412170573050     
 -1.195199411301933E-002 -0.393782425327643       1.064116360822677E-002
  0.452462611250604      -0.478869009704420       8.258724994782138E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   25.4331202455565       -22.8081569477182        12.4233521999051     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.66075106063518       -14.9910248430197        21.8777212835198     
**************************************************
     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
--------------------------------------------------
  1.308501800666727E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.79078265801397       6.555983531203012E-002 -0.237957336364798     
 -2.333005529277183E-012   7.93058394665440       0.154795586606222     
  3.653828051488746E-012  3.280766883713150E-012   7.82380364709140     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.05783563510742       0.132795034384774        2.01614961228653     
   2.25284733069562        7.93824822281381        6.02254938828368     
   6.07445734029570        4.14596020757879        2.10264492742386     
   2.25389870208445        4.12638386955979        5.99208849065633     
   2.24982864354453        4.32210279818414        2.05691244094068     
   6.23665982896629        4.00745203390611        6.17004823619013     
   2.09330116050800       0.506489896463653        2.01903660452138     
   6.19594181980557        7.86131963137043        6.06235957485938     
   4.24197114692605        6.12278890905827       0.267110400374667     
  0.236321275538920        6.05952797060566        4.23890120361998     
  0.353861809218561        6.04501772543323       0.347997184428700     
   4.16855191670414        6.03517396263600        4.12243591088844     
   4.13016359521666        2.21604985192434       7.030709597759147E-002
  0.208838116664648        2.03491623900215        4.07679055882025     
  0.230759900556718        2.08426833856249       0.152997086645729     
   4.16965761478226        2.04293574029271        4.08200293934642     
   4.04436747270508        6.30895608884903        2.21504658278401     
  0.466982134495263        6.21600475204117        6.15129676415815     
  0.188070037786537        5.80620549047750        2.33826417391925     
   4.00432300249210        5.82887098464217        6.17322574298406     
   6.16496708279027        5.75746092512091       0.211234945088309     
   2.18019782647476        6.27408462768843        4.20876136468177     
   2.34237864995638        6.44478155728248       0.479986899514656     
   6.08515569939813        6.13083538684819        3.93712878139891     
  0.806601477493059        2.44516066948266        2.06893891012058     
   4.50063633358064        2.16053675572273        5.93692842188650     
   3.79843355748995        2.23870307969127        2.02820757957079     
   7.55720402465223        1.85146681543708        5.76090828560557     
   2.26423922359264        1.86118892785777        7.56880987599322     
   6.11610110888074        2.23845368869925        3.62040200148370     
   6.06002614187060        2.49981744813284       0.274969346956102     
   2.29920035749555        1.77116588585020        4.19275966272460     
  7.814723814553912E-002  0.113343017773302       0.412957291547719     
   4.33630902521601       3.901491453161473E-002   4.15446468075437     
  0.578644323342990        4.07571498546771        7.68309901699407     
   3.95489145214678        4.01487643344607        4.00384446741122     
   3.69197427707857        4.09567913325713       9.487885745171881E-002
  0.235226649857255        4.09970810323464        4.46596024611403     
  0.185936664115933       0.117816266238929        3.82819405159599     
   4.38601177452205       0.185458587801294       2.821699595181352E-004
==================================================
     Total energy (eV)
--------------------------------------------------
  -277.315643414957     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.347710441362336       7.010398282482383E-002 -0.176868849793696     
  0.329792740838165       7.760192440409285E-003  0.726947983223031     
  8.698399418718211E-002  0.150241168401606       0.547250993879544     
 -0.103553013716862      -0.358560878308209      -0.650900892147030     
  7.445236814127733E-002 -7.099184384308656E-003  0.626963572983660     
 -0.416418876819582       0.520752676658774       -1.25828346956733     
  0.837056447430436       -1.88725475602633      -1.130411485842948E-002
 -0.587228628764355       0.103567930633002       0.112443123531484     
  -1.60218193670871      -8.514160960263628E-002 -0.563522132318950     
  0.922559390811438      -0.441319797860465      -0.594565703487333     
  0.233832672212248       0.212955201822584      -0.138326528864731     
  -1.11065016575619      -5.158038292087537E-002  0.645886912638894     
 -0.194510531104792       -1.52339569354285       0.389667080582090     
   1.67032669369657        1.59182705958240       0.404137056353332     
   1.53033361177266       0.508967782165346      -8.046378546158982E-002
  0.440320962176747       0.740137710108175       -1.70264348907237     
  0.889975645950485      -0.379441205547770       0.199265525092617     
 -0.690128162994969       0.457345633043490        1.13683915196554     
  6.943924504181391E-002 -0.125887710726034       -1.04755146325989     
  0.976699170753439       0.841173031038319       -1.29443177953993     
  0.151232784209101       0.329952577383426      -0.622785396438942     
  0.460841928060980      -0.604886618615332      -0.443668624456340     
  -1.71426745284505      -0.266002993257427      -0.621574345842608     
  0.155364848182744      -0.604378162512193       0.586108354035900     
  -2.09344593843045      -0.247205710238409       0.432221244579121     
  0.161975276677584       4.695780024053301E-002  0.674149230707358     
  0.803904523660934      -0.369544595323317       5.650344269120178E-002
  0.645276471723196       0.210995352431212       0.531410605249714     
  -1.16661820662265      -5.450240337181937E-002 -0.142154378434010     
 -0.894178104154073      -0.226415482853189      -0.457572301955415     
  0.499637521875135      -0.222041207266373       0.500298745890045     
  -1.47890264548107       0.555455955224752       0.738971659974036     
 -0.506308649972848       0.223468820324398       0.109810842541270     
  0.196302727104213       0.946642307514259       0.156022979510685     
 -0.534613828401542      -0.369194467546837       0.945406233703358     
  0.256221348080977       0.675727499710070      -0.117532140783650     
   1.23796087863110       0.723011246487139       0.830077169599791     
  2.859364476119819E-002 -0.713548425470272      -0.178569938503563     
 -8.340570702471861E-002 -0.245310206031558      -0.153562799448509     
  0.868104929623537      -0.134982876511001      -9.020885532636227E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   20.9237886782923       -19.6018161690822        16.0981133296707     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.45221385824642       -14.8861828132952        23.2015006744108     
**************************************************
     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
--------------------------------------------------
  1.308501800666727E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.79153589579964       7.567938479029365E-002 -0.250224118944467     
 -2.332588457691437E-012   7.92100388212942       0.139445338637554     
  3.650324587854350E-012  3.284284618318602E-012   7.81992270230817     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.04282007288040       0.139493062803952        1.99683692567996     
   2.26895134658994        7.93234679456684        6.01016293967251     
   6.08013342557272        4.13797707046156        2.08164685533853     
   2.24145989510657        4.10308457642911        5.98643482103851     
   2.24594855902687        4.32786524156473        2.03772216436617     
   6.23893533358963        3.99866411001195        6.14913409931072     
   2.11056281329776       0.490479866198374        2.00490519956529     
   6.19648946243417        7.87329520554599        6.03606365124664     
   4.25607628014116        6.10782182321357       0.258754568755933     
  0.231506011231871        6.06598866142530        4.22079168333032     
  0.348358600647832        6.03394207514696       0.345618488048256     
   4.16729515326335        6.02021618467221        4.11218593410834     
   4.14747798148400        2.22145840292684       6.271245530132538E-002
  0.197898954933530        2.03109790842969        4.06467400374526     
  0.232507659122545        2.07496166696666       0.159954982901336     
   4.17344681291946        2.03170943319348        4.06842283788266     
   4.05103803332939        6.30291209994546        2.21062755113416     
  0.463770466381523        6.21475034029144        6.17542219464682     
  0.175869847451136        5.77724405270457        2.30019518048991     
   4.00761357924258        5.87725314010003        6.15137232148352     
   6.19035667456242        5.73261988791556       0.164935975520269     
   2.19794175311831        6.26476950859937        4.20670667360504     
   2.37335231290479        6.47706981169128       0.485344988411111     
   6.11259758570257        6.15910855767396        3.93152669607037     
  0.764274917343844        2.42211108942795        2.08779145769115     
   4.50693262837181        2.21028762363424        5.90735611744040     
   3.77933621209359        2.22349583304873        2.01335202497938     
   7.57330733313077        1.82430557020558        5.73624733947320     
   2.23292991905049        1.86098048453298        7.56396439067817     
   6.10653475809757        2.23618429542917        3.62517962679633     
   6.08818551891680        2.48214533213472       0.245445403465577     
   2.26122008025693        1.78714076767535        4.21097794521076     
  5.156936680776238E-002  0.112735207413491       0.404870507103368     
   4.29526725999194       5.445700006378066E-002   4.20546927464510     
  0.588255446547309        4.05027494630440        7.70663821751831     
   3.96243917274906        4.05768444538609        3.96678331662946     
   3.68879792278120        4.09881876987918       9.775092492694024E-002
  0.200458379375796        4.11042647173159        4.46707979875833     
  0.188882284076222       9.345543491973059E-002   3.82055019087945     
   4.33985494728010       0.169739328361917       2.110180319211769E-002
==================================================
     Total energy (eV)
--------------------------------------------------
  -277.453133704417     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.265855379668944       7.739809561732430E-002 -0.104536513417325     
  0.206400084954043       8.087374535532238E-003  0.791502399286166     
  7.966622458592110E-002  0.147036693066522       0.577144574417480     
  8.443616897563981E-003 -0.250105713415942      -0.683683829816852     
  4.945599091320024E-003 -0.218752253440360       0.686406321461705     
 -0.307929102305854       0.609783825952655       -1.31846771205736     
  0.665651580145525       -1.68403912519078       9.426423366249341E-002
 -0.658481093146026      -9.178890474518635E-002  0.161077617362980     
  -1.58193118147532      -3.467106773035664E-002 -0.691361739769102     
   1.38031727610130      -0.728842517138194      -0.213270836631644     
  0.548543552580332       0.269097298409746      -0.333437661981307     
 -0.694407903112214       0.473824145062088       0.694111900303271     
 -0.751321414632776       -1.73337990844063       0.159684399252448     
   1.70350413417073        1.26883869291812       0.587530858087011     
   1.61088821367809       0.352554416168332      -0.251992903190752     
 -0.253267023339022        1.17053482505448       -1.78798856287164     
   1.02049199393000      -0.341458866172813       0.178872694025737     
 -0.611233229204290       0.373064391770993       0.410260210325462     
  0.126363610402388      -6.134501390209660E-002 -0.445066530849224     
  0.861945274509186       0.397914367248864       -1.03258517748927     
 -0.361501537252879       0.392090321085622      -0.486827125143244     
  4.864985725206060E-002 -0.681547226272058      -0.520966891575943     
  -2.10909505503740      -0.550089579044432      -0.675818087230138     
 -0.585074787413240      -0.529975884042865       0.518251134014903     
  -1.75605997618057      -7.148833755205286E-002  0.264530160658230     
  5.193959116880652E-002 -4.611614019386633E-002   1.07687384793873     
  0.953118847551993      -0.287244797275153       0.262758394829772     
  0.787633206485316       0.490973615112713       0.656708535854988     
 -0.605490707908389       3.061378040432378E-002 -7.434017605657510E-002
 -0.756177376899416      -0.255403938923814      -0.603646151577911     
  0.100898469865067      -0.139637194678286       0.660619543814171     
 -0.986968280532544       0.639078100900616       0.561760484160211     
 -0.453003613945690       9.119505247398148E-002  0.246380771992206     
  0.321172879977761       0.683241869327092      -7.588840498227888E-002
 -0.493847845702960      -0.169356410513558       0.789178030588239     
  0.278180024596989      -5.882140455712703E-003 -0.100262315671807     
   1.34029799440772       0.734074645829349       0.675064697844414     
  0.110355314056761      -0.825325127043202      -0.197673318969661     
 -0.135688340854779       0.195246464694888      -0.248767833248087     
   1.16534331194199       0.304139099449651      -0.203870346483006     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   17.3320433102024       -16.1698025263438        16.4013557369606     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.63153321407045       -15.2486993440280        23.3039517080836     
**************************************************
     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
--------------------------------------------------
  1.308501800666727E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.91426763318350       0.253371678281820      -0.242362534358906     
 -2.345520674068580E-012   7.80462920945770      -0.139602247590156     
  3.513058970420992E-012  3.294378083346396E-012   7.87003420422323     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.07850877265804       0.257742886940160        1.98129341684150     
   2.45582771818313        7.87650445919709        6.03498924967280     
   6.17217502008324        4.11206039954340        2.03290067701798     
   2.17205589955610        3.88373112959326        5.98255752573797     
   2.21138476603914        4.20173238908247        2.02755753241502     
   6.35306887441382        4.08733053512692        5.85299636342115     
   2.33479912610655        7.84618111850169        1.89888178819244     
   6.19046283466990       0.283502493772371        5.98825107578842     
   4.30150226362269        6.02359284092128       2.191156781009496E-002
  0.246534524223497        5.93514642164481        4.06422442886866     
  0.192029071482021        5.96189524338496       9.730911559513548E-002
   4.26828649328849        6.06117245462857        4.02771652031214     
   4.27687012583317        2.11857575573610       8.582431042531095E-002
  0.261240902880826        2.00517304445860        4.13214275541836     
  0.295609442970622        2.00002454749860       0.298955860856577     
   4.10902343505034        2.24413895893050        3.97099890078503     
   4.47714384949693        6.13353757750657        2.06406257485407     
  0.570301037402811        6.31861281027203        6.07451262503006     
  8.226204722750440E-002   5.72186098374433        2.02692513216697     
   4.03122209229563        5.69521459551974        5.91616291484962     
   6.23485719531718        5.92925932560132      -0.194763083930472     
   2.30048480913316        5.71070927297419        3.83934288975721     
   2.31413269759114        6.08937594757742       0.143364134603060     
   6.23996430557635        6.12524782904390        4.23919654277417     
  0.595457569665129        2.35440058110991        2.24956250984274     
   4.25792621683361        2.31893175148632        5.96392705962788     
   4.09080559522370        1.75687763393325        2.03935229700212     
  0.206091131487075        1.88802617344690        6.10337438527622     
   2.15003874605117        1.82879448048384       0.105737320502607     
   6.13797282445773        1.99224645148263        3.94855314669530     
   6.28766238688624        2.38226429126014       5.670561175924358E-002
   2.12274441592416        2.21075475504773        4.04766035844684     
  0.220230404931419       9.274685330451940E-002  0.447102187697792     
   3.98957307138494       0.212145670384215        4.08640886479321     
  0.540877489239782        3.96080565741682        7.67072774994106     
   4.46601303697977        4.18250754838297        3.76211198306826     
   4.19175312458891        4.07866659186359       0.435689719100167     
  0.164986455494252        3.99350308018715        4.34757637079986     
  0.526971186586049       2.204525927572306E-002   3.82189183823033     
   4.52944370596039       0.147682687118404        7.63038479800624     
==================================================
     Total energy (eV)
--------------------------------------------------
  -277.682357409994     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.587392587052505      -0.177869154004751       0.396722424899033     
 -0.719020021988992       0.127672194133656      -0.561145424057456     
  0.307878774025995       0.250861747027979      -0.280362364528579     
  0.513841562068032       0.650268466072997      -5.342752581764086E-002
  0.279591246485440      -0.603257612639796      -0.499506213955289     
 -0.728864325846882      -0.181738077326037       0.256309742491696     
 -0.422894054747843       0.268384723189874       0.706780744462778     
  0.869476035831794       0.464249040908760      -0.736520734681518     
 -0.848943768193947       -1.19124146765085      -5.903540147536394E-002
   1.43929184959518       0.541420114398940       0.203895623049847     
   2.60622898374686      -0.690077619931201      -0.231902022774961     
 -0.858977953437133      -1.537110568766864E-002 -0.820512278333585     
 -0.992540065046303       0.851842404293422       0.107507012515437     
 -0.474381081161532      -0.651261268287956       0.145963807193944     
  8.662052430175851E-002   1.14798678221557       -1.10794156537884     
  0.969797583243459       -1.59124819642496       0.431176349564560     
  0.175944181348141       0.763707691822562      -0.929333795831921     
 -0.889169449080888      -0.621985618746718       -1.24975627614926     
 -0.188930824009673      -0.433397381050846        1.06343798007573     
  0.274411789935003       0.405861762903180       0.809607525213941     
 -0.367500898102776      -0.221302448862246      -0.416605117371265     
 -0.395567930080047       0.602854349406272       0.288963391054352     
 -0.164992456865021       0.237224645151731       0.503596493811983     
 -0.254476504766202       0.724550725938456      -7.500864007746440E-002
  -1.58028706511112      -0.304096844863595       -1.71120973393965     
 -2.699656062131421E-002  0.259382263031102       4.691721549485243E-003
  0.451738241119020       0.800263783116924      -0.407280746700915     
 -0.143911912827341      -0.618947843975986       0.232256950001819     
   2.58379343471293       2.153413191404169E-002 -0.305096533081568     
  0.382593121399214       0.130060621606049      -0.487313878979071     
 -0.981332305785918      -1.453112756970373E-002  0.463801119121588     
   2.05150737966990       0.420272886642972       0.839496489826995     
 -0.855757199298230      -0.518254693002438       0.705766076954111     
  0.164624415722910      -0.112159124673463       0.865611908515278     
 -0.901111218173525       0.648701048380737        1.01140945026729     
 -9.412933736524166E-002  -1.51655992136566       7.112077538125686E-002
 -0.239816844554584      -0.446914832824359      -0.342178606457365     
 -0.314042387520077      -0.144380058785455       6.655648734967587E-002
 -0.706824081050840       0.475316992248775       0.251579383572545     
 -0.600113374801952       0.261072755315966       0.844130576583940     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -9.11744579943465       -4.20675382613145       -15.8931726165941     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -17.2219544877316        14.5033604882269        7.41095084174818     
**************************************************
     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
--------------------------------------------------
  1.308501800666727E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.92688455470946       0.262587857370621      -0.234365371580448     
 -2.346121928499735E-012   7.79802423524854      -0.149230791825057     
  3.512611033949541E-012  3.298826861246811E-012   7.87478926382568     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.10395508674094       0.261130296464044        1.99458413703932     
   2.46061681611658        7.87790774286097        6.04063840310795     
   6.18215388275630        4.11492361372398        2.03896679375306     
   2.18009702596809        3.88441306230406        5.99606458618208     
   2.21025260132555        4.17559168471456        2.04027568434585     
   6.36012799385353        4.09993114511195        5.84963299338134     
   2.33734842097806        7.80386213816248        1.91410813999867     
   6.19539342301190       0.307780714980051        5.99462338447765     
   4.31198712756007        6.00547523380585       1.912394861975656E-002
  0.253686943685357        5.93077903058945        4.06915972585134     
  0.197658431072440        5.95177992913148       7.429214563831152E-002
   4.27471730931615        6.06048764471382        4.01552433611465     
   4.27783286556252        2.11491102721076       9.186242384401103E-002
  0.281542457048981        1.99146650025232        4.13623712354240     
  0.298903662846931        2.00922574639865       0.309189631149747     
   4.11723210742845        2.25395378927034        3.97901598699434     
   4.47249157735926        6.16812817814501        2.03487926121532     
  0.592990979432011        6.29961752931574        6.06364324887893     
  7.084259395373330E-002   5.71257868545675        2.05768839823979     
   3.98742424222206        5.63046409911349        5.92136352241092     
   6.20187599168501        5.93047098238148      -0.208194065603668     
   2.28422796971380        5.71420215162618        3.83475045962823     
   2.27706400663729        6.07557674422290       0.142592567687332     
   6.23755817960473        6.13756119414862        4.25039793181864     
  0.638746440615560        2.36144809733608        2.23384064378995     
   4.25256624922818        2.29784637397224        5.98769928649449     
   4.13492313070847        1.76858231202860        2.05375214128952     
  0.194719390642591        1.85975842782608        6.12420413953800     
   2.15338214597325        1.81640921390964       0.129372381184453     
   6.14209559670855        2.00053677790788        4.00937390931775     
   6.27696258175377        2.39360214659863       3.495347156007872E-002
   2.11600976629470        2.20750245268074        4.00772713530067     
  0.258931956054142       7.246357391970759E-002  0.461965951875964     
   3.97259766460687       0.241518873662974        4.07070500565999     
  0.501918205076327        3.96098795474454        7.65212265003003     
   4.51390128918185        4.15554272308528        3.77403847542834     
   4.17694695287819        4.07878045425217       0.425613202745279     
  0.171709562013386        3.95802260061918        4.35683119215121     
  0.547146061928533       3.814420569019921E-002   3.87133407268932     
   4.50446584420809       0.165451686375037        7.62541296461362     
==================================================
     Total energy (eV)
--------------------------------------------------
  -277.581687826343     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.541673956704233      -0.182532743385399       0.389122726272980     
 -0.759462688293002       3.963747169833480E-002 -0.585639211003163     
  0.376425238779813       0.237603119911814      -0.355541591194454     
  0.377938926084213       0.565603289120118      -6.413857510240677E-002
  0.322489015519695      -0.368886024384851      -0.535921456982491     
 -0.750690956017076      -0.311258801665091       0.232781408113457     
 -0.328556834136943       0.473913233426906       0.602977561666864     
  0.845241904833246       0.450356931767080      -0.647178580084349     
  -1.66285495771767      -0.834965532104891      -0.380334193568660     
   1.18293778928992       0.271067268974434       0.267120974186083     
   2.03308525438185      -0.775800383809854       0.333040747833608     
  -1.02648028869225      -0.169971693928882      -0.427522258553665     
 -0.976678709906991        1.04093535886615       0.297580792805428     
 -0.944190401449203      -0.458945597040099       0.363821714003583     
 -0.130315925995417       0.564665591836151       -1.37337433090335     
  0.917937861762740       -1.91394504052594       0.527279215461839     
  0.224210045537989       0.557951154594923      -0.488602355435028     
 -0.997887260588049      -0.632431287769060       -1.17491178802707     
 -0.263028104278574      -0.352093917863754       0.449664604126033     
  0.582034199037099       0.811693657062114       0.486050124854010     
  0.695554601841596      -8.220676089078933E-002 -0.370327907745071     
 -0.140436254532588       0.490453440314303       0.204698576061678     
  0.213556469544825       0.108249620195270       0.537706090120601     
  2.827498680279267E-002  0.713633093491933      -0.176663488472314     
  -2.02927857558889      -0.468785037057254       -1.38184276422431     
 -0.161523125227405       0.335771703828879      -0.246685122063789     
  0.318866964610418       0.752629457689136      -0.601912276586129     
  2.625160680838570E-003 -0.545029088680978      -5.293314239728197E-002
   2.55078194518300       0.152182973742041      -0.352143998806006     
  0.531779970310516       5.539524857195854E-002 -0.638209799533623     
 -0.597909008983364      -0.124176290698438       0.590469058241034     
   2.55844663918968       0.545037466436913        1.01789741411422     
  -1.02269747761868       0.104449535954086       0.701651528042407     
  0.223551753792584      -0.529239286932437        1.01740056739881     
 -0.737675386712470       0.472529434363325        1.04543786913752     
 -0.321890811175936      -0.734266222693921       1.695060269374042E-002
 -0.193941381633157      -0.517423960848621      -0.193993679979328     
 -0.355200488572905       0.343267551665952       1.782446073129502E-002
 -0.717360037294339       0.180801471112846       5.987077141034319E-002
 -0.412466396360947      -0.267997208939090       0.889810151311944     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -16.3877264753245       -5.46704202871210       -22.7649403920125     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -17.3678155518240        16.7150840639657        7.44494597475128     
**************************************************
     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
--------------------------------------------------
  1.370273221506696E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93823281483082       0.272467729956378      -0.226126025761901     
 -2.344294361381352E-012   7.79041634886552      -0.157534648976529     
  3.520722262554298E-012  3.299216914769336E-012   7.87896870240936     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.12876149113069       0.265222232714790        2.00927856807634     
   2.46320325808653       8.912248390580917E-002   6.20428210496613     
   6.19176183447584        4.11843157352845        2.04530543128263     
   2.18910487962716        3.88527856702822        6.00898586795919     
   2.20812907322999        4.14818990597000        2.05274652044767     
   6.36274364723086        4.11170308808648        5.84819479239106     
   2.34047063757416        7.76113073800802        1.93237237939301     
   6.20191814840660       0.333511193573721        5.99823700105871     
   4.31772597394429        5.98563987565135       1.700527937716126E-002
  0.263365774787079        5.92578103410424        4.07553710068554     
  0.207363163769473        5.94049390137843       5.370508899622069E-002
   4.27885064562786        6.05710113170289        4.00232543228460     
   4.27571206800229        2.11453030788064       9.890189235120174E-002
  0.299441389133482        1.97692201135210        4.14017260748726     
  0.301705292590288        2.01877612214275       0.316571941875261     
   4.12624379124367        2.25922981670229        3.98702109988464     
   4.46805682703016        6.21358207385305        1.99775911974181     
  0.598820962904522        6.27091838290268        6.03776975613933     
  5.636986711112441E-002   5.69610308510619        2.09535498171411     
   3.95163672737455        5.57257687582330        5.93367620456571     
   6.17923753681237        5.92954541394701      -0.223407385101716     
   2.26234204750574        5.72489248039539        3.83378952570522     
   2.24376174552014        6.06186381177831       0.148519011647813     
   6.23275697602403        6.16078442228735        4.26084244118595     
  0.652278338779918        2.36350967528855        2.19870929353620     
   4.24183790628999        2.28174291673198        6.00921595805987     
   4.18431334786320        1.78998596770477        2.06117775406766     
  0.180679696619738        1.81990875314846        6.14690268370226     
   2.18839842124376        1.80880486351501       0.149055414350848     
   6.15403803520297        2.00988787800337        4.06010986084121     
   6.25657113264522        2.40207646108398       2.558421567488081E-002
   2.14801334388180        2.21455575040165        3.98013127028968     
  0.283957529168317       5.344141399974636E-002  0.488172003431274     
   3.95735733938831       0.265073924190090        4.06731267318659     
  0.450273539639307        3.96807148932099        7.64879868306281     
   4.55626758705648        4.11842387980854        3.78593551949958     
   4.15824546981266        4.07549454520734       0.416646653974342     
  0.173103206525414        3.92550288606765        4.36548712798352     
  0.555878535334599       5.735872090397125E-002   3.91972876190629     
   4.47332618315302       0.180422017341389        7.63248932692205     
==================================================
     Total energy (eV)
--------------------------------------------------
  -277.645013237394     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.540425616617261      -0.146116189570909       0.372322440804961     
 -0.840842131394674      -4.219816563616361E-002 -0.611196617484774     
  0.470513835734566       0.189871985527689      -0.425608362626609     
  0.122205498289114       0.414670730947565      -1.314584229696337E-002
  0.329931091651898      -0.183365958966254      -0.513743116651365     
 -0.740484783647687      -0.416081192389419       0.196508934448847     
 -0.294219782269913       0.715079367272180       0.484495927927793     
  0.747837351142889       0.402128696670822      -0.477961605995344     
  -2.18081019759529      -0.497724680025854      -0.641020316254400     
  0.803031575236387       5.535038181587316E-002  0.277758140963460     
   1.50423612771447      -0.732966196916250       0.716759520468002     
  -1.10837790263799      -0.338442928426604      -9.937687883102855E-002
 -0.937215236994014        1.12247358129338       0.418429878321534     
 -0.986580558596379      -0.138583094323732       0.448717076451549     
 -9.036233503929429E-002 -6.424624185947071E-002  -1.83995069580877     
   1.04539362871764       -2.28919324369232       0.607489189364564     
  0.231321518499235       0.292713660449154       3.592587599748136E-003
 -0.931096752070519      -0.528462219580071      -0.815343887151902     
 -0.285972564582213      -0.256688892773012      -6.138135179906203E-002
  0.879181852235409        1.18674508820303       0.164404460659665     
   1.33980614608004       3.454217908193843E-002 -0.328760565651587     
  0.162637549175639       0.323387914606152       8.641140891256560E-002
  0.497288447739799      -3.538444738245840E-002  0.508468143721334     
  0.265151233850218       0.605354034039266      -0.277839985120602     
  -2.11949658494317      -0.533975965065196      -0.520100110083613     
 -0.222961405991121       0.391140920516164      -0.446296003230059     
  0.204855822285265       0.636505653107628      -0.614834096288545     
  0.184287027380060      -0.380946386218325      -0.212744202172066     
   1.90880153488271       0.285159384840503      -0.361142423323429     
  0.507228052221098      -3.178754710988420E-002 -0.724751682879667     
 -0.109304095755853      -0.201817520964315       0.663718368909259     
   2.15131448491762       0.652042849122092       0.918945742409025     
  -1.11940568335461       0.676113585994068       0.607935734878567     
  0.294798626139611      -0.902266984029731        1.07406686014358     
 -0.430064808604346       0.133918399713475       0.923554898835754     
 -0.534641824929375       0.298794284063899      -5.046874981871879E-002
 -0.146696226587098      -0.479790321464634      -5.589991746921444E-002
 -0.347484085221287       0.606833125606389      -3.914343195412955E-002
 -0.622486562607209      -9.112235340118940E-002 -0.179334644257340     
 -0.138155467321876      -0.728595996755801       0.835401467937012     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -22.1529214613809       -5.76488073881350       -27.5117902341459     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -16.8482673277167        19.1609399940036        7.75004422670959     
**************************************************
     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
--------------------------------------------------
  1.370273221506696E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95005002416288       0.280815260916387      -0.216273654667921     
 -2.342009764681141E-012   7.78291526322835      -0.162946694539319     
  3.525141448567593E-012  3.300132485877729E-012   7.88217990747626     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.15451371390959       0.268715432884635        2.02741789054422     
   2.46309665228567       9.806443744274938E-002   6.21694438338988     
   6.20315383306767        4.12150427804075        2.05297857010430     
   2.19985669283552        3.88582984421861        6.02224224552067     
   2.20631844826443        4.12053180010176        2.06427900592249     
   6.36503918768768        4.12094659209687        5.84813690489398     
   2.34294899083833        7.71945940106939        1.95388882447603     
   6.21102870195742       0.359831641428965        6.00227377511671     
   4.32063095898048        5.96473352048657       1.583659300002051E-002
  0.275601315075251        5.92161325698176        4.08444931624677     
  0.220318429252879        5.92644436051134       3.723517854679049E-002
   4.28117848252585        6.05259152490690        3.99135934917607     
   4.27270149928413        2.11720984083601       0.108399593299716     
  0.314328279933257        1.96306159259203        4.14458730664689     
  0.304406128708167        2.02875565706252       0.321479562680707     
   4.13872529423954        2.25948865489052        3.99682449575631     
   4.46586561927764        6.26047768957592        1.96279429881547     
  0.591148507483841        6.23645434606419        6.00139655130374     
  4.058415463463691E-002   5.67516400193368        2.13004639890663     
   3.92790172501395        5.52873623588641        5.94831983216557     
   6.17613780891542        5.92871724796500      -0.239713838973802     
   2.24195823618705        5.73963460631011        3.83902645464510     
   2.21819930221959        6.04833799545517       0.160904173231525     
   6.23292015624765        6.19390502248733        4.27097004085003     
  0.636171471992097        2.35915138822982        2.15740143115614     
   4.22547034074940        2.26959944470404        6.02445612744542     
   4.23746894302684        1.81768575444239        2.06007178774735     
  0.169492079749989        1.77362142158962        6.17023079047164     
   2.25192900779074        1.80290219202149       0.162269578450012     
   6.17661327195126        2.01943139969991        4.09984171179174     
   6.23793413206444        2.40532848828453       3.209146665699958E-002
   2.21024568088261        2.23352035286319        3.96544331540550     
  0.290254970875084       4.074974582208236E-002  0.521345093319767     
   3.94981233054563       0.275220311555927        4.08019413662228     
  0.392339893151335        3.97505433252444        7.66026853579764     
   4.59315153107101        4.08520745471173        3.80159365618313     
   4.14013610702625        4.06599499308168       0.412436362907085     
  0.168220849820420        3.90302171744641        4.37567495542887     
  0.553492772547301       7.291070147174342E-002   3.96723802836590     
   4.44037988130379       0.186634161215204        7.65182176653435     
==================================================
     Total energy (eV)
--------------------------------------------------
  -277.752991294677     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.550838134493002      -0.142014270122990       0.329282209180245     
 -0.897158801165157      -0.162023093632449      -0.623193389601311     
  0.519519858393190       0.177677762733431      -0.475095387306872     
 -0.164877826082557       0.289472594010575       5.710288721659380E-002
  0.307354198226476      -1.558548475760471E-002 -0.424012793472390     
 -0.748116267355442      -0.425907072882903       0.178873458920049     
 -0.294415231858409       0.913370115113914       0.353388355594780     
  0.586540770200795       0.254337061095879      -0.266649367627157     
  -2.26073638150358      -0.142714435182946      -0.837599873057834     
  0.317864583585841      -0.144360815571198       0.116528276034048     
  0.928148448336748      -0.488336701826182       0.918890994928213     
  -1.00646899500521      -0.439268982470070       0.171368946815329     
 -0.767048208879181       0.932649573469276       0.339196968310218     
 -0.753729115202090       0.283260494155429       0.530557296224427     
  5.901797671025097E-004 -0.635680223029216       -2.36738489335897     
   1.46999254985697       -2.62828210793555       0.619608261490527     
  0.217942354276171       2.079804343609978E-002  0.375111984128097     
 -0.712566699738703      -0.343378845224909      -9.749509169700249E-003
 -0.232024528282715      -0.174817104787112      -0.538411800521131     
   1.08207412458546        1.43531310067882      -1.276270387735119E-002
   1.42171068755281       0.113379437278393      -0.271765158318527     
  0.561005108315769       0.117195016303339      -0.102296450548304     
  0.764500253948025      -0.178021273008789       0.440566176656406     
  0.273968688802482       0.437202453025704      -0.334134378499616     
  -1.87054693368312      -0.470658830567083       0.575809719678613     
 -0.208537202107111       0.427172109577687      -0.593404681780641     
  0.116653947010479       0.489362554065690      -0.293167725537101     
  0.395835759346895      -0.170775370816045      -0.316433145245542     
  0.864038134387595       0.415124516284717      -0.281504466495452     
  0.528386888959913      -0.103546779265979      -0.784656003875443     
  0.297879669141550      -0.218772665293367       0.623241931218947     
  0.824827828609849       0.672515386391285       0.696828698473108     
  -1.07667134946289       0.913580192310185       0.455318950681413     
  0.332591282774105       -1.04069009656544       0.991806835280752     
 -2.131411408446895E-002 -0.161160830052907       0.688097156641904     
 -0.663528502663457        1.15075535659959      -0.130241600504900     
 -0.123948937950360      -0.325084308004705       6.400698930634273E-002
 -0.257374697471828       0.693632747615042      -0.123867640288532     
 -0.437864155982603      -0.373940604253582      -0.427897198513181     
  0.141167354611335      -0.955502152479594       0.687394362836862     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -25.9125459457881       -2.04574684474272       -27.2162371128545     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -17.1278238617831        21.3542662207712        8.58498631118089     
**************************************************
     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
--------------------------------------------------
  1.370273221506696E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.01240832894218       0.308432731549838      -0.142381819887266     
 -2.312344707881719E-012   7.74398589668333      -0.141965158414644     
  3.527023196424143E-012  3.295170350459420E-012   7.87339029640241     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.35620093874158        7.98093751692056        2.04059774933553     
   2.38756634046526       0.143333286208525        6.23249419615172     
   6.29049987829184        4.09982963719652        2.08341474095861     
   2.21842954625956        3.91939149974396        6.10567948777509     
   2.17878805800923        3.89171707125652        2.13264632691593     
   6.30422533212119        4.12073071563280        5.86416509293991     
   2.30374419708976        7.51271617441788        2.21227632264062     
   6.28566873087640       0.523702374579533        6.02226448251924     
   4.24302528799569        5.84153977162453      -1.960537213733711E-004
  0.313643373006224        5.83686703682568        4.12150858712198     
  0.312801389344687        5.84484324426506       7.548859970487673E-002
   4.26534116609793        6.00543152650048        3.98349012904514     
   4.26622199144908        2.10050679589097       0.200242659382145     
  0.379806542464555        1.93642034090620        4.21021557383881     
  0.303212707128228        2.01529607826287       0.226786951044801     
   4.36421909863609        2.09038349822314        4.08028954955563     
   4.47788812823047        6.28473181749480        2.09418945802441     
  0.564317151968080        6.05753584797288        6.11175413290466     
  2.328375598915917E-002   5.56153825892828        2.11010876151894     
   4.10331644573407        5.73613941865807        5.93032235640139     
   6.30701563956961        5.99463845353112        7.49073560624243     
   2.36296802169559        5.69695891370986        3.81509182485247     
   2.34084505060768        5.85288458002877       0.414532805310315     
   6.29515185950716        6.47731811252928        4.14755906445404     
  4.609383219933925E-002   2.18955869410674        2.35440580148462     
   4.09251364020331        2.30889794265969        6.06521527364563     
   4.57728274646804        2.10564113448533        2.18235918582509     
  0.440959367542821        1.62378151868828        6.17837007884674     
   2.12970988444796        1.93393303242414       0.250242214371432     
   6.41290398353680        2.04972638366730        4.06459993743210     
   6.31820440803674        2.35741687438597       0.143961452597242     
   2.25508482636309        2.46054860675373        4.08295346941993     
  0.110111815134672       5.648534647665867E-002  0.673383972668581     
   4.00812673262182       0.203235366099534        4.46365054298086     
  0.278890189623538        3.92048644631497      -5.006351614601812E-002
   4.53405704133680        4.10841300504969        3.85043494519850     
   3.98951711852440        3.99634977890418       0.436736460436574     
  0.100246041339631        3.93096003622472        4.39898605100769     
  0.522157955939545        7.74761817679919        3.92415489711406     
   4.33980861528252        7.81946433052358      -0.127665993393399     
==================================================
     Total energy (eV)
--------------------------------------------------
  -277.250618103739     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -2.131676946119950E-002  4.476002058369755E-002 -0.242249152646961     
 -1.681202615948995E-002 -0.352383989577549       0.242473167166858     
 -0.386109156126759       0.249106180025523      -0.274753074153807     
  0.135090584550052       0.342123294789410      -0.155305397364488     
 -9.402797343566727E-002 -8.853187059616078E-004 -0.128369229152190     
 -0.505763014312166       0.301632164306395       0.403465055947777     
 -0.226251802515786        1.35336853548335      -0.918782113087877     
 -3.418564188731630E-002  -1.20145520130504       0.776505629313329     
   1.77171799977912        2.05217262476608       0.978249888775708     
 -0.631750341441576       2.953160128974917E-002 -0.199840720933393     
  -1.43913504495951       0.368037865865471        2.06906336878833     
   1.61846509295577      -3.238244334216989E-002   1.11916386029436     
  0.248125200507337      -0.596134970719421      -5.517631439019886E-002
 -0.612863999867587       0.783946528856153      -0.225757962394393     
  -2.31592977933932       -1.58619270258633        1.60232043269809     
  -1.21324311900163        1.55136328559037       0.510786876315048     
  0.124566950250302      -0.303296315427253      -0.887563215401768     
  0.524959190179434       0.393031220482133       -1.24326836586553     
  0.506681146190411       0.292453676939072       0.131937512067783     
 -0.507784772598727      -0.450471300910227       0.310219514398955     
  0.105602620603938      -4.906502398090676E-002  0.495859653687786     
  -1.06906185647510      -0.232845575504783       0.122088642159198     
  -1.61025484556722       0.424653930141043      -0.299676585073536     
  4.367588720397396E-002 -0.632146364319321       0.110758328248881     
   1.12728257844840       2.948169436993588E-002  -1.88584940191711     
  0.721950339875563      -4.984269910089418E-002  0.184286572675928     
 -0.684457066981808      -0.974421670889268      -0.580371161127814     
 -0.452104016594800       0.408111299458947      -0.106098992747489     
   3.00238027594095      -0.165831122203259       0.578912645858648     
  -1.06769093792206      -0.201807271551004       0.959658748915077     
 -0.940341613013632       8.332422225825047E-002 -0.832746416262294     
   1.12683448501868      -0.986854172957266      -2.113218786471166E-002
  0.761084931101761      -0.439115705105937      -0.766210349358481     
  0.103391017705117      -0.325354398986024      -0.757012346099994     
  0.407664646588576       1.732671616693062E-002 -0.484941052924637     
  0.416016615158809      -0.463305494975949       5.721097329033600E-002
  0.718283315371869      -0.217679835696027      -0.402881236672355     
 -1.896592948058088E-002 -0.274715559209135       0.283323181175520     
  0.431022732271420       0.110269386382035      -0.307961415364413     
 -4.418541971603444E-002  0.699118469851864      -0.158307590053065     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -36.3313865167055        24.0913708619832       -7.95567763394884     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -28.7741277106898        7.61557148235113        1.46538723037806     
**************************************************
     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
--------------------------------------------------
  1.370273221506696E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.01275681495487       0.302684337482489      -0.134765122971886     
 -2.300983208748931E-012   7.74445704721503      -0.132914052032608     
  3.518855245032997E-012  3.287761999513885E-012   7.87152089509351     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.37641239887092        7.97215734907331        2.06458720971480     
   2.37298232826412       0.142647473968155        6.22918638246763     
   6.29451246786688        4.09081235593652        2.08152432023099     
   2.21592935282141        3.92826815258558        6.11297956403905     
   2.16833018546716        3.86217320749471        2.13971874762425     
   6.28333168967884        4.11596459661368        5.87284622882941     
   2.29169234555353        7.51008262168830        2.24237319029140     
   6.28935050274254       0.527055964327951        6.03014118090472     
   4.24101760367062        5.84611412655158       8.203458461968308E-003
  0.309574887580914        5.82236187391867        4.12702589366076     
  0.311293215160025        5.84529971553428       0.111375489573385     
   4.26621321719477        5.99911089198842        3.99855601248387     
   4.26802700576580        2.08719351084699       0.212059753225953     
  0.380765190306782        1.94427756253604        4.21928191535905     
  0.288117847158519        1.99845591461139       0.224043292000052     
   4.38851391133489        2.06481531073234        4.08830255703317     
   4.49694657939168        6.23922093472721        2.11620627276932     
  0.603422882767929        6.06918871714571        6.09823628621910     
  5.874251481060403E-002   5.57295493689988        2.09950652827855     
   4.11782065431333        5.76790838273391        5.92072639474679     
   6.29026975393848        5.99833522984822        7.49385826472557     
   2.35701195549090        5.66150749901068        3.82229473023140     
   2.32185115578021        5.83261189182940       0.434033991795961     
   6.31227286234544        6.47092668954932        4.11580857036504     
  5.619407143739193E-003   2.17570470050908        2.32175951481181     
   4.10326266952297        2.31663628604476        6.10117422614054     
   4.57512891492891        2.11091445642074        2.19732672298381     
  0.490155999611917        1.64742017914712        6.16615751053289     
   2.12835775357711        1.96352261633743       0.287672044053999     
   6.39120893428050        2.04516530422301        4.07273909171416     
   6.30337387897102        2.34873486111920       0.114646964773151     
   2.25585138075778        2.43897485462567        4.11122949061679     
  0.115711619019259       2.858398756931926E-002  0.638107495600161     
   4.02242404453085       0.211246067897689        4.49944510693893     
  0.321712675840397        3.92371406409112      -4.310660885115641E-002
   4.52349116236116        4.07038749284410        3.85028249914354     
   3.99674100975443        3.99235498718281       0.429122398718999     
  8.866895645999102E-002   3.92121154027560        4.41320220177783     
  0.543478395306927        7.76122162789095        3.90619778538561     
   4.33605588687241        7.84842447395593      -0.101717285449620     
==================================================
     Total energy (eV)
--------------------------------------------------
  -277.420181987931     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -8.891699107863579E-002  7.841184694503735E-002 -0.311800265158856     
  8.605134091822543E-002 -0.331246039837141       0.325835442169772     
 -0.545423625663216       0.376767168920046      -0.228983619391343     
  0.207294732688841       0.308961549924662      -0.148959121079988     
  4.954184288263495E-002  4.541447565172284E-002 -0.188615144786881     
 -0.496003730064988       0.333727625135188       0.440076560583304     
  4.132221688858848E-003   1.15412119493611       -1.03656679810926     
  1.950099597295379E-002  -1.34086846091413       0.774101699653815     
   1.55585438195021        1.94553284880253        1.08632055118062     
 -0.278921279511380       0.469069678772411      -0.140422277580798     
  -1.20114937441926       0.120855050391074       0.812946835397246     
   1.51571999018381      -0.331718122801716       0.871828679974301     
  9.756584295206758E-002 -0.183463997485823      -4.216707023936915E-002
 -0.826531027592039       0.625326591244913      -0.754676018876492     
  -1.83921390398450       -1.10198762485962        1.53214757136408     
  -1.63742466362305        1.92916315073762       0.842594394073642     
  3.154266275163958E-002 -3.113017544081585E-002  -1.13979921568443     
  0.187530838725743       0.181629611656052      -0.549387277512774     
  0.245366105708826       0.130367874810344       0.381568049243664     
 -0.528332695323027      -0.535423040969750       0.662798676462646     
  0.342169381759988      -9.490109357611463E-002  0.532141420565879     
 -0.979376425633186      -7.472123379250681E-002  0.165484733955359     
  -1.30632902896405       0.558238951215954      -0.285414310802199     
 -1.521895846980171E-002 -0.551240720232631       0.333429730718597     
   1.31685423208756      -8.993113339143839E-002  -1.28914761798713     
  0.695442902736692      -0.106317959876604      -0.141113772888166     
 -0.597749853821647       -1.10908139400703      -0.848711976616218     
 -0.697466457315472       0.355378442097916       2.605698669351422E-002
   2.77811619810730      -0.356500106240540       0.561937431423172     
 -0.523484695828792      -0.258470545973887       0.976983810558205     
 -0.803874292774360       9.015647861056933E-002 -0.800173018977530     
   1.02725908413456      -0.953706410977820      -0.195987437565288     
  0.610239262988855      -1.216006763079452E-002 -0.570898832154571     
  0.175566608730915      -0.509579325064548      -0.954266266766542     
  0.111265358838774      -0.232698284787272      -0.415741206623182     
  0.432403506359609      -0.154602071789596       0.200553137223328     
  0.723616474320703      -0.117481735391586      -0.350806906345742     
 -2.667061865745654E-002 -0.144741244190932       0.142130542303602     
  0.232123818967864      -0.248480578781742      -0.138690768197568     
 -5.489476146941521E-002  0.168078265604707      -0.137115414127898     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -39.4168414942134        21.4458423943003       -9.54558240589010     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -29.5879449130801        8.14605353509745       0.607228063138664     
**************************************************
     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
--------------------------------------------------
  1.370273221506696E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.81519950800541      -7.999907205985461E-002 -5.513625606723875E-003
 -2.319676114088521E-012   7.94457514418967       1.444747596722124E-002
  3.524940092380512E-012  3.278069236484392E-012   7.84505955860362     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.37114024641976        7.78161347001017        2.45793306126575     
   2.26302076766252       8.751756987104917E-004   6.31636415500434     
   6.04484794559391        3.89392386840380        2.05397047819553     
   2.16196994747226        4.10506422466062        6.22877551247980     
   2.13481020424122        3.68902195398770        2.19394795268596     
   5.81234654130542        4.00621516785234        6.27179162602661     
   2.30588302859307      -2.080489048453349E-002   2.33336421410840     
   6.26461627238729        7.72514414611862        6.28573517750179     
   4.23898484058312        5.96175803700527       0.419104387089542     
  0.322729959297807        5.85451937506725        4.30264365156353     
  0.321708724188089        5.85861652818652       0.344091442846054     
   4.26506421697843        5.81772119432319        4.25707535026257     
   4.21312557626265        1.86920814624592       0.346865534332071     
  0.218516858667687        1.92072131957672        4.29633409391620     
  0.358167169756436        1.90978344466249       0.317715870077406     
   4.15073448969587        1.82721185693538        4.20712310096182     
   4.56752046989435        6.19996088228611        2.30463814000583     
  0.468025287238804        5.94078403987864        6.26778808346573     
  6.782524584674049E-002   5.79225147396958        2.38630673132809     
   4.04777749767596        5.69785191535293        6.26863856477463     
   6.22261461776226        5.65340051176159       0.144518392752323     
   2.25747040162387        5.67607189570635        3.93525691066692     
   2.21229209486563        6.04449709833971       0.468298252875866     
   6.12794828766373        5.92145857182714        4.70891680398679     
   7.80420627741672        1.88549988965123        2.29951124119304     
   3.67816571793459        2.29374974455060        6.12934568829195     
   4.34980084752180        1.70334445393545        2.31044138100830     
  0.548843897101347        1.75238354597895        6.20454788745395     
   2.35465082061736        1.70674652355606       0.418568169403469     
   6.13717921325481        1.66442258304686        4.50660617120733     
   6.20777381995170        2.02904401232525       0.299427938328374     
   2.26239360201793        2.01012234198290        3.83126456738445     
  2.679853469994502E-002   7.87593188154260       0.566817434739715     
   3.95024018476250        7.80240053740619        4.55745715171599     
  0.454316539207016        3.90041986669924       0.237396239983407     
   4.33366741160669        3.87653785554545        3.90540581074693     
   3.91623090962609        3.93376118593270       0.634022099728783     
  0.285363185517457        3.88212311330406        4.35343170578544     
  0.432940388858454        7.87396392631551        4.26153880400822     
   4.32095229910633        7.84257278549823       2.398646621593322E-002
==================================================
     Total energy (eV)
--------------------------------------------------
  -277.977309716851     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.346378659656672       0.530968544744344       2.192541199289406E-002
  0.129382771973690      -0.363901750708060      -0.242567389936760     
  0.433690154572244      -0.368411004404463       0.704278357306302     
 -0.165035743241597      -0.476291285212523      -0.166294888228406     
 -0.205892322401753        1.15527400423543       0.560374353618170     
  0.719884818449052       -1.27239482865850      -0.492927881334589     
 -0.197200294400534      -0.674776854910416       0.292274742094542     
  1.887568947718065E-002  0.549907008774581       0.271600093317489     
 -0.826215748260525       -1.42326222959339      -0.858293264843000     
 -0.138759829847443      -7.303377438227276E-002 -0.202434360977610     
 -0.342375872858564       0.761455241922837        1.36380776573001     
  -1.95581715274770       0.715722862933624      -0.201119902974143     
  0.821864215807207       0.745038267754978      -0.881045870721187     
   1.55996491657369       0.313189815474046      -0.686356466630658     
  -1.25106027087967      -7.594407213975995E-002  0.235219165402660     
  0.264105787463490        1.22307741955474        1.46645691661868     
 -0.455065852375985      -0.272780292729240       0.696325518563748     
  0.287663017281381       0.638016458111393      -0.547422358136498     
 -0.327854345448391      -0.103297559918366      -0.815275141861833     
 -0.427101081705374      -0.218001546364144      -0.382725098513556     
  -1.18171923558332       2.812214067990298E-002  0.158287358980224     
  0.396619809320981       0.179424521164322       0.273895112446093     
   1.25410749988393       0.548886812802076       0.515522873936069     
   1.12340886925909      -2.067926325870315E-002 -0.870595273383340     
  0.539482746190011       0.426675778501922       0.265282685196039     
   1.84116630015289       -1.14970354479536       0.218765760866030     
  0.569112582101928      -0.781148774448592      -0.734795066807069     
 -0.181156867913390       0.188633110121315       0.460913349089543     
  -1.88048713087788      -0.407376258741075       0.814399623374399     
 -0.892196834618194      -5.164499948803002E-002  0.379801679728769     
 -0.804158538907967       0.360638186844022       -1.04090040492574     
 -0.998938924477050      -0.556207004567040       0.617005056647004     
  0.811900434072217      -0.242804823335984      -0.756493192511844     
  0.434320802143311       0.458947744348468      -0.381663399490630     
  0.156408876919801      -0.344518137263291       7.499511887100152E-002
  0.343198609904299      -0.333357113418764       0.256729467261515     
   1.06274775596971      -0.132151512311664      -0.595606136485624     
 -0.528929528063939      -0.143302665551086       0.325677836900527     
  6.350107026472926E-002 -0.297691668564599      -0.249740314398523     
  0.277819848547699       0.962885757447959       0.129774073804360     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   10.1882911008824       -26.6487682413641       -5.21634013039860     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.05104690018449       0.225024892865779        1.89717213034179     
**************************************************
     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
--------------------------------------------------
  1.394302195250932E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.80427055953471      -0.101863361723953      -2.092144295050237E-003
 -2.437780839388943E-012   7.95297447072705       2.040229063882227E-002
  3.581714684981164E-012  3.294885333063049E-012   7.84596183050617     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.36120471295593        7.77257031067970        2.47379212933483     
   2.27247958434768      -2.031763541212861E-002   6.32015175226231     
   6.03181288383353        3.87695182931954        2.06279478102404     
   2.15017630637774        4.10529253998836        6.23323015819349     
   2.13997192960983        3.70686150877939        2.19739102516274     
   5.80976682293534        3.98614416189077        6.29436825148525     
   2.31269838355352      -1.292335944566227E-002   2.33006974073097     
   6.26316068315471        7.68520950172478        6.30041922750709     
   4.22108918819301        5.93675474058175       0.416206358694274     
  0.316307357875182        5.84643903904926        4.29846911120935     
  0.329635883334898        5.87588189114913       0.370353250964290     
   4.24698774415988        5.82692864300578        4.27101927498225     
   4.20917111854969        1.85794321963714       0.337947157434824     
  0.203334863073601        1.91098953909944        4.30246599533631     
  0.368013543374366        1.90572834454756       0.334312218447163     
   4.13527502642039        1.81221978625169        4.21413619487741     
   4.55337901933544        6.21441593596253        2.33762445449648     
  0.534518592247773        5.95644075907977        6.29380910165509     
  6.319809442737098E-002   5.82209407505135        2.37672798850655     
   4.05026286791120        5.67771177313667        6.27263502911258     
   6.22850845112541        5.60923439641252       0.151723587577640     
   2.25963481344737        5.70293884024940        3.93562303653013     
   2.23687803415860        6.04836357437388       0.473297294387536     
   6.10918840084320        5.90185393709366        4.69578281431322     
   7.79114366576622        1.83907232634629        2.37123464485157     
   3.63945552598422        2.30834036792373        6.09843948490010     
   4.31965370943704        1.71017222089858        2.34266515140588     
  0.535242329887704        1.75083159571635        6.21820726898357     
   2.32274119272317        1.73857556950378       0.416229405776112     
   6.14527787699533        1.62745747493334        4.55514061524013     
   6.22971870716636        2.03331272007583       0.285922968622230     
   2.24783323311256        2.01527676589017        3.83446730632482     
  3.087326365613255E-002   7.87305389126984       0.574215273251602     
   3.94227625245662        7.81231875099368        4.59916217312409     
  0.496593559944949        3.90715418280095       0.187929889209677     
   4.29436267764497        3.87503661403967        3.90757448039187     
   3.87643561942075        3.90679391244192       0.652877982895695     
  0.283333453671193        3.89915456000911        4.36059067333447     
  0.458744991658204        7.87480534467395        4.28836301902408     
   4.30696821553685        7.85964430187573       8.132327488803530E-002
==================================================
     Total energy (eV)
--------------------------------------------------
  -277.787377244058     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.403678312336410       0.440379163386526       1.093842576084539E-002
 -8.831927397907700E-002 -0.209744334933588      -0.150977393080309     
  0.308076832847368      -0.305913344594902       0.726130345667183     
 -0.131821652511858      -0.491615123370733      -0.267573179275455     
 -0.308107532242998        1.03982616077786       0.740149155854175     
  0.712735404339187       -1.35206279667472      -0.667597975251858     
 -0.177334203184032      -0.694351071524881       0.297205135371285     
  2.070149852192187E-002  0.598717378148232       0.340388537707269     
 -0.446147350831603      -0.949446314664513      -0.303541437286486     
  3.175226904229630E-002  0.380085103880446       0.208448773340105     
 -4.922990667035786E-002  0.296514756795024       0.826883504210043     
  -1.93214051469117       0.353936124967087      -0.296365893450131     
  0.351252048766329       0.945730025229463      -0.440815593364475     
   2.12018021143306       0.462211370550781      -4.461249466438176E-002
  -1.40865811641801       0.145437097130194       0.138605244515162     
  0.125788293237337        1.51307878836834        1.71635926127154     
 -0.512136029388546      -0.407055915884335       0.146212013226682     
 -9.128548094600258E-002  0.722545713018839      -0.868823813699004     
 -0.295555464142703      -0.241527128518307      -0.578631523205543     
 -0.396007555065882      -9.094422518624121E-002 -0.194655696469072     
  -1.31106292570330       0.151640702235969       0.196242362577283     
  0.236559636616080       0.139310919946826       0.216439871683937     
  0.788337580975798       0.583063556798575       0.610168171623878     
   1.34048130370413      -2.033548583460673E-003 -0.719509568627517     
  0.444805427187177       0.570370807211212      -0.667822901373435     
   2.10696138411374       -1.43438732210008       0.537970182476735     
  0.873127231589915      -0.807422250200238       -1.41551060347204     
 -5.204226356302771E-002  7.458954798542430E-002  0.359668181075559     
  -1.26130651630926      -0.585035424251961       0.818900298031895     
  -1.42819973747321      -2.476158477437268E-002  0.278689912197253     
  -1.01945573355282       0.319130162554183      -0.794432064765485     
  -1.01608967514391      -0.577630512961257       0.569362786663133     
  0.760572754780085      -5.878288727229349E-002 -0.636026381095242     
  0.544091587025284       0.306963628944507      -0.462078574944350     
 -9.792569445180255E-002 -0.314862489159140       0.525340445669772     
  0.480745223268992      -0.189158029597209       0.195031970338195     
   1.47565517849397       0.113685447008361      -0.843399673813725     
 -0.596125081485089      -0.466351677152715       0.264809193670426     
 -8.760148045933801E-002 -0.304411765892858      -0.289469952420836     
  0.393509082495620       0.354636926864307      -7.853098869434112E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   17.0767999815054       -29.0670590801253       -6.06448926170162     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   7.96974015514822       0.192553045450938       -1.00931796409837     
**************************************************
     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
--------------------------------------------------
  1.394302195250932E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.79371675177849      -0.123256309554332       8.143235805783431E-004
 -2.436860626969098E-012   7.96026379619767       2.543779927289259E-002
  3.583291045815347E-012  3.288206878256193E-012   7.84581058447614     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.35121859611901        7.76418516557463        2.48708936290380     
   2.28180601452067        7.91775592684614        6.34860032928489     
   6.02051674822849        3.85797318218229        2.07261012685836     
   2.13900163760577        4.10326793608235        6.23598112873097     
   2.14609703871115        3.72706500509389        2.20057685119679     
   5.81048096133486        3.96223506112431        6.31378349018480     
   2.31919413321516      -6.880150315280603E-003   2.32707661223965     
   6.26115717612367        7.64620266605634        6.31439567828006     
   4.20333440565336        5.90850098358411       0.411928988751002     
  0.310053152600678        5.83807404251631        4.29196693380366     
  0.337577832563729        5.89246676722314       0.398685151397794     
   4.22426693715842        5.83645452259995        4.28261185136884     
   4.20718846056927        1.84978214980944       0.327158692581462     
  0.192892407930035        1.90276158080331        4.30652529277284     
  0.375184180192508        1.90178469879090       0.350802352339219     
   4.12138727028178        1.80168838450735        4.22351784253847     
   4.53262815514550        6.22463031141967        2.36997065665320     
  0.598380855943728        5.98058152925951        6.30986814660770     
  5.376081933975740E-002   5.84522999488898        2.36161579752833     
   4.04543857089637        5.65575186372828        6.27164613827390     
   6.21317101899835        5.56629426449964       0.161469048989158     
   2.26555349752781        5.73201646140873        3.93449481970946     
   2.27220783711547        6.05986532322709       0.487180504399184     
   6.11252357312619        5.88223638281929        4.67318982181460     
   7.78374506010141        1.80230402132929        2.42843782543257     
   3.62802992937377        2.30029593874121        6.07430984800180     
   4.30359820251483        1.70790722653307        2.35462371507475     
  0.523483386332920        1.75203915921847        6.23729195514677     
   2.27479677269949        1.76060232267601       0.425998650128505     
   6.13160871115647        1.59213699812451        4.60454620259989     
   6.23930391033423        2.04265569559109       0.261290631898665     
   2.21793672175834        2.01142204086790        3.84571817191109     
  4.683761837243774E-002   7.87165224766613       0.570191096715239     
   3.94277593172295        7.82659489583246        4.62779263706381     
  0.538131652038602        3.91074778804132       0.142832239755469     
   4.26372872333896        3.86707282333220        3.90900781487289     
   3.86088259050320        3.88104981892423       0.658676671041940     
  0.271864075559259        3.90871497895779        4.37197481566720     
  0.483081035634124        7.86783513718276        4.30978062471942     
   4.30279304558975        7.88117683440466       0.134566373921657     
==================================================
     Total energy (eV)
--------------------------------------------------
  -277.716274304868     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.470055422908217       0.336004539836659      -2.012553096610923E-002
 -0.267661925110527      -5.105240394564182E-002 -8.571357738542831E-002
  0.203313833849295      -0.245877607782137       0.758435630542328     
 -1.145157906893800E-002 -0.606259238326023      -0.443543684769695     
 -0.337678917932097       0.893115031643492       0.895262285297148     
  0.723065560467718       -1.35851169900376      -0.883961271377081     
 -0.143581046986760      -0.714422551621823       0.328823641984511     
  5.032011609933056E-002  0.610583469279581       0.328274204718535     
  6.756137481399312E-002 -0.382200452358955       0.112648708554093     
  0.269413127891202       0.797160393562005       0.481525379306868     
  0.159492144104554      -0.126387848394518       2.355494700047923E-002
  -1.50876804368029      -1.362581465750413E-002 -0.332180933708266     
 -0.175455765711912        1.08575529405214      -0.169174367026886     
   2.36600394765633       0.446312378897944       0.815065999400485     
  -1.84695731383286       0.343294539634593      -0.194403457580795     
  3.001815454042036E-002   1.65381558112939        1.62449908206668     
 -0.502425491921238      -0.467140001244021      -0.360224877978772     
 -0.442282340117211       0.674395015369644      -0.855574193732622     
 -0.218334849992840      -0.394133529991827      -0.241917555011968     
 -0.299170714836589       4.735070139856373E-002 -1.549353422710850E-002
 -0.991852788518078       0.303104095687272       0.230138803689120     
  3.887502538115052E-002  4.335468952216005E-002  0.158344945308117     
 -1.614976910163802E-002  0.542829227398819       0.663692045031987     
   1.01138083106398       1.623271204920170E-002 -0.508142063948571     
  0.218662889448413       0.653376166876954       -1.59037576248598     
   2.05413796753293       -1.41151039366429       0.924852240376291     
  0.966181844870282      -0.761540015645573       -1.60632348145555     
  4.501078726433531E-002 -3.805121781948758E-002  0.237285548118215     
 -6.793316945639445E-002 -0.720973003455495       0.821757181475747     
  -1.54441789785045       4.880194871730377E-002  0.114731251023019     
  -1.09355670341697       0.227901765003659      -0.526617228757283     
 -0.694179632914434      -0.503336531591238       0.468750014595336     
  0.568705021568728       4.686443251718656E-002 -0.426573330549055     
  0.576659498125468       2.305402009284661E-002 -0.500343037943000     
 -0.405117554077260      -0.121768555232750       0.981219408122642     
  0.524454295226202       2.353453042127160E-002  0.175664875656534     
   1.61282761372094       0.248577725898546      -0.970413510749934     
 -0.619201926678172      -0.674822078977165       0.189121818203531     
 -0.252022714971269      -0.175253217341565      -0.346860954998444     
  0.423649109835778      -0.294462125205684      -0.251741791685773     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   18.8025763441778       -29.6107040608989       -3.21448680290425     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   10.2197250247440      -0.388709481054539       -3.95859441986532     
**************************************************
     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
--------------------------------------------------
  1.394302195250932E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.78398205355857      -0.143529589523133       4.617301357242578E-003
 -2.437524198142279E-012   7.96631607680360       3.277505372151033E-002
  3.583136898983994E-012  3.288826303245811E-012   7.84547190784633     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.34107638599905        7.75592781622611        2.50452222039743     
   2.29130160113120        7.90185544847397        6.35916133040224     
   6.00973214515099        3.83845902998116        2.08777591117483     
   2.13066030342508        4.09792893982031        6.24056776626494     
   2.15355186300895        3.75014229458004        2.20591414080899     
   5.81342981525423        3.93435294446243        6.33231604650284     
   2.32562980165685      -8.257902485132164E-004   2.32524941634523     
   6.25931153343158        7.60888513529835        6.33287910763099     
   4.18700482848986        5.87901899510814       0.410714255205464     
  0.303759234255566        5.82929945433013        4.28755473852995     
  0.346878003032862        5.90757910550898       0.428446035123700     
   4.19871224191772        5.84516464816735        4.29534653062402     
   4.20590772441391        1.84554477116300       0.317489970376148     
  0.186383245708755        1.89471635317627        4.31395268328442     
  0.378110807107445        1.89846167397199       0.366814791235085     
   4.10737578929839        1.79651247018983        4.23752506952820     
   4.50244427292318        6.22616127258507        2.40434291644619     
  0.657395963027660        6.01508685688068        6.31439693194617     
  4.392906106350366E-002   5.85982276338505        2.34708634877598     
   4.03724150596029        5.63662081956879        6.27143312818575     
   6.18548890152635        5.52796591107761       0.174639688006905     
   2.27134113236474        5.76321320601997        3.93694991538892     
   2.30631768601172        6.07714419889050       0.514849903449415     
   6.13343842519524        5.86544622951315        4.64665484309358     
   7.77718361168972        1.77250453836385        2.46250288242401     
   3.64134314615137        2.27190553418120        6.06554021426754     
   4.29887722449713        1.69422593286742        2.34587263096763     
  0.512646561090170        1.75263789681545        6.26044545043205     
   2.22921570823326        1.77219577041131       0.448840253531588     
   6.09688551588893        1.56010815734455        4.65712575057341     
   6.23460508397914        2.05461572654220       0.229737212018680     
   2.17873651881996        2.00200792282498        3.86711297502301     
  7.148502427970745E-002   7.87253017726685       0.562578911771545     
   3.95550286337128        7.83940491446145        4.65082212930101     
  0.572104869028457        3.90965691091893       0.116224421280970     
   4.24075754811556        3.85571084491504        3.91480279457069     
   3.87170227065300        3.85809026504479       0.652562401086909     
  0.249988365013919        3.90690477227298        4.38904514503988     
  0.504516713355118        7.85505144086531        4.32835981351857     
   4.30514731841729      -6.785599285271166E-002  0.154182970861452     
==================================================
     Total energy (eV)
--------------------------------------------------
  -277.743215182796     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.545293709580030       0.225777563767073      -7.252960154345792E-002
 -0.367776179551841       0.108241506178716      -4.235289657620609E-002
  0.162776069315781      -0.213035493246248       0.755821726425593     
  0.121513116161821      -0.755580999790477      -0.637258587423553     
 -0.289967814245470       0.715641364814192       0.945326009654910     
  0.745992120748053       -1.29398149905922       -1.08164655659349     
 -0.118303815570025      -0.729563048462817       0.359960764895272     
  8.800844304304707E-002  0.607357609591297       0.285584291080657     
  0.682795414397815       9.357666988178066E-002  0.448482093400026     
  0.590677974962609        1.12104917762096       0.643205020011547     
  0.206800276801942      -0.509364934015997      -0.940684678918395     
 -0.778179565027050      -0.279090402959619      -0.343099423350122     
 -0.495259988955777        1.08647839802330      -1.046324917020250E-002
   2.12157973404625       0.346326987995415        1.42766554030035     
  -2.45752526668104       0.518882609066754      -0.503712967275074     
  2.728417582506578E-002   1.61557118415498        1.08467738472800     
 -0.394303768514762      -0.469701472891565      -0.756868092672047     
 -0.748221805755174       0.414938366621420      -0.655765380664686     
 -0.161272596813983      -0.521784568577150       0.274346961760619     
 -0.202128564153328       0.131158385946772       7.410753004985983E-002
 -0.507135480412101       0.463592518491447       0.281614344025391     
 -0.237352854033116      -0.116466492129958       9.086041675118543E-002
 -0.839722106677478       0.456773829140737       0.677740209416412     
  0.321638088651163       3.531903623544221E-002 -0.269473071955457     
 -7.241209062613703E-003  0.693566280464041       -2.07077976715885     
   1.73345215849461       -1.13033791650370        1.29259239647995     
  0.897875768953378      -0.626469981889786       -1.21308226994993     
  0.135436294398783      -0.132432306821798       4.946000561061047E-003
   1.18060681567256      -0.780358276575521       0.814133364346670     
  -1.12865448519552       0.160464633363372      -0.139720716033932     
  -1.06334498500695       0.103608899852629      -0.268224408940301     
 -0.200846585751096      -0.354647458137003       0.337576276786405     
  0.303630244299642       0.211345187124407      -0.179502469351570     
  0.511883612064504      -0.281768790800985      -0.500171444590608     
 -0.655262138993905       4.402114005583709E-002   1.33989695256368     
  0.487301860980306       0.203257190681296       0.199297934391691     
   1.41933759408611       0.298892769589129      -0.931622563228180     
 -0.572261253827858      -0.708949349436051       0.126205916340504     
 -0.390921443265354       1.916875234759805E-002 -0.416393222453318     
  0.424347713879209      -0.770594541127470      -0.425091947789290     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   20.1563670781103       -28.0221516266019       -2.45996221189820     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   12.4413381100776       -1.30833190631387       -5.86221391539826     
**************************************************
     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
--------------------------------------------------
  1.394302195250932E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.74934189815907      -0.209020406660567       1.087295407343489E-002
 -2.425588486318600E-012   7.99481656895683       6.491588848291682E-002
  3.579201798863294E-012  3.281665327390393E-012   7.83941224097062     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.28638168337172        7.73675205746946        2.57482774130474     
   2.32610295116517        7.86144469915302        6.40072162196888     
   5.97641564395310        3.76667490087152        2.16697121776842     
   2.09875429972846        4.05012652436499        6.23469081508334     
   2.18309089968774        3.85542133588373        2.23976265731719     
   5.84490574046118        3.81648347201533        6.36037602668007     
   2.35887608494166       4.161445917595603E-003   2.32260774078231     
   6.25839181246327        7.50376432075422        6.40124137285621     
   4.14846307038449        5.78444013813444       0.414924386847672     
  0.294731977582396        5.82983605158257        4.28914915510657     
  0.379824763444506        5.95594610690876       0.513692684635147     
   4.09697123099002        5.88501305497731        4.32486890897466     
   4.19376407932004        1.85780181866086       0.281127839928492     
  0.200754191120097        1.87690378711688        4.37388386483332     
  0.332660657212859        1.90244463907554       0.414862195398598     
   4.05580589030538        1.81613096074334        4.29797289744955     
   4.34853160196139        6.15741263827226        2.41498248957728     
  0.741910940980360        6.16280541861423        6.29498418429067     
   7.73182244195393        5.63146199535274        2.38367056591090     
   3.97668048955625        5.59898323070539        6.28054172870078     
   6.08338644680652        5.46429693929471       0.257806315370538     
   2.21653593666291        5.84111380257440        3.95953382437700     
   2.26952170668461        6.17456392483682       0.711404322666223     
   6.16339066817122        5.83637386558956        4.52962736804219     
   7.73656805133863        1.75563802423364        2.34017795726001     
   3.85515215413510        2.05854853606819        6.23758070414369     
   4.38718172067873        1.57934293200202        2.23966547764850     
  0.504038000351142        1.74685061000243        6.31010925274390     
   2.26714513677760        1.74103295181399       0.635784550763818     
   5.90903721311219        1.48718257790734        4.82268122131972     
   6.08533648626772        2.10873930817486       7.519501778170332E-002
   2.08371345572822        1.96103433259890        3.98590976321721     
  0.206059024071134        7.92105698153405       0.523191403345472     
   4.06828711354069        7.85006633093794        4.67567071475130     
  0.605284029823869        3.91796835964928       0.237197204073129     
   4.21681084501384        3.82069740036756        3.97404726865072     
   4.07008129471230        3.83283003919454       0.535623675786206     
  9.412203268546897E-002   3.82444258093563        4.46727545273261     
  0.516692612284744        7.84076973615708        4.33356619808748     
   4.38005742345937        7.86751757367254       0.327687558008199     
==================================================
     Total energy (eV)
--------------------------------------------------
  -277.940453177511     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.791848805200610       4.919236252525475E-002 -0.200320628553415     
 -3.325454875643085E-002  0.655261840503165       5.959413603064801E-002
  0.369540661834674      -0.203977352237550       0.717573987669785     
 -1.057649493585414E-002 -0.942155500198180      -0.534476056250696     
  6.532089818102178E-002 -5.797124217159336E-002  0.547365383798324     
  0.647405964805972      -7.185485372317899E-002  -1.75678232070967     
  1.097849975051883E-002 -0.521853562245091       0.556814578694976     
 -2.880263069850084E-002  0.659535782542470      -5.407876964055289E-002
  0.422370891953808        1.93343233868400       0.908994444862003     
  0.750294003424640        1.15221961632796        1.08190816638050     
 -0.921954001527735      -0.695822959156144       -2.15517454165716     
   1.34609493303531      -0.809446002043830      -0.610751804744522     
 -0.237508364581284       -1.27143938245514        1.11737790990690     
 -0.504999172026431      -0.311083986497526      -5.303363740210496E-003
 -0.848503863219086       0.653685654431542       -1.21522597739619     
  0.831619744219574       0.267430046007219      -0.177288097079047     
  0.224632477181090      -0.438040639877471      -0.473156080654147     
  -1.21593081838500       -1.24656815904456       0.227000604520078     
  9.533485523547769E-003 -0.494111576442306       0.464980981975057     
 -9.974320799283928E-002  0.139860421758122       9.806592443275093E-002
  0.990853688007305       0.623650415225404      -0.143309001364521     
 -0.283998061166892      -0.683754462773359       1.348824643535823E-002
  6.307690584380829E-002 -0.471065283655263      -8.645147917738709E-002
  -1.34980766110579       0.188960835256890       0.537504030388118     
 -0.244522388482581       0.474958171158044       0.709772486195194     
 -0.757496469620632       0.566831355750687      -0.342711414863154     
  0.284449796805830       0.298054694101970        1.28333791895301     
  0.406472177981699      -5.984948307266467E-002 -0.161921260833860     
 -0.397444150592773       3.581370146463773E-002 -1.668671326462290E-002
   1.74316284039288       0.643353705484227       -1.05513040382128     
   1.08625986545100      -0.782511755993999       0.708989914992787     
   1.10781206017428       0.339918825166984      -4.527208519302388E-002
 -0.517383696500681      -4.596759322162665E-002  0.418244786038959     
 -0.447917631802192      -0.697981919084679      -0.453865003142540     
 -0.395998367117599       0.383006078020685       0.735801593812934     
 -0.118990511782960       0.208769477250706       0.351679036070026     
 -0.732550758588593      -0.178927343564625       0.215250615397471     
 -2.304463796869707E-002  0.605714720706946       6.779266188759567E-002
 -0.542198653866738       0.455116908244662      -0.529553959487638     
  0.141379145660429      -0.345476715651431      -0.800761418281972     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   20.2670274631396       -35.2107829885351       -6.60090147173582     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   23.2591164025625       -9.15853540577686       -3.48838132094137     
**************************************************
     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
--------------------------------------------------
  1.394302195250932E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.74216251662612      -0.218657664361889       1.073462311051928E-002
 -2.429887387969793E-012   8.00114181836765       7.099843457335799E-002
  3.580466925922868E-012  3.276243688816769E-012   7.83549658388191     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.26688322777621        7.73699455866593        2.58878144304487     
   2.33680571541832        7.85532945077081        6.40650229530766     
   5.97229532926267        3.74960886122030        2.19016904061814     
   2.09261279983979        4.02940765729590        6.22514335268831     
   2.19083558746623        3.88328058777952        2.24750605538479     
   5.85707282053900        3.78727778673985        6.35298904297980     
   2.37013714888724       4.144282621828116E-003   2.32392003815321     
   6.25943253911055        7.48902865965816        6.41292361571865     
   4.14222637575572        5.77284809951404       0.418202534264812     
  0.296720213586139        5.83661234117575        4.29369984294565     
  0.382190143118291        5.96219657026063       0.520753378547666     
   4.07612373296401        5.89167030840922        4.32416139217609     
   4.18912748318957        1.86071691599976       0.274641414261904     
  0.206627533861514        1.87256748901700        4.38884778461087     
  0.313151335303591        1.90649254805259       0.419617757259406     
   4.04681625866762        1.82681481904991        4.30887162929052     
   4.31351712338351        6.12657666622808        2.38138501006045     
  0.715783049091401        6.16567845715420        6.29413462064678     
   7.71093843523787        5.59899364922320        2.40913545114031     
   3.96263498793234        5.60464260521226        6.28173821959097     
   6.08686452792524        5.47132230830086       0.280394979485337     
   2.18921796329153        5.84104529160468        3.96298494844934     
   2.23373875882825        6.19393741444813       0.763428938716521     
   6.13044948570923        5.84050198082039        4.51009395364235     
   7.72047987483099        1.77612959705857        2.29487238485657     
   3.90427218876407        2.01652374260429        6.30277508842953     
   4.43315009874169        1.55447599851270        2.24207453602991     
  0.514081375925879        1.74355951972641        6.30226172640870     
   2.30055033064023        1.72720633893644       0.690640376566188     
   5.91028981720831        1.49185866994426        4.83280457903511     
   6.06069521370674        2.10746885046985       4.642464430918964E-002
   2.09049786940021        1.96200061162146        4.01787924823097     
  0.228137893986464        7.93656808638037       0.524239423713765     
   4.09182202504468        7.83112278204339        4.66337924262966     
  0.595871206653113        3.93144216198860       0.309998518760571     
   4.21150770236679        3.81347858024902        3.99392047779953     
   4.11508211457403        3.83369561445440       0.499946890376367     
  4.971312741869161E-002   3.80998354936371        4.48543400949682     
  0.496435693108096        7.85091005545983        4.31353140104910     
   4.40653680491710        7.84268505392047       0.332934317299031     
==================================================
     Total energy (eV)
--------------------------------------------------
  -277.661422831887     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.779091595061884      -4.431114500001263E-002 -0.247517970225421     
 -6.865710499181736E-002  0.544113067699092       8.505807759601793E-002
  0.387535810619908      -0.117065311077427       0.644448915974718     
 -0.127495596550381      -0.808129883309956      -0.332738949607812     
  8.083714035534911E-002 -0.162230203819599       0.484490333590625     
  0.598543112091461       0.407093550837127       -1.81857206664018     
  3.606168896825355E-002 -0.508225968032999       0.680198208114186     
 -0.102886456683140       0.667264428282221      -0.140040637404562     
  0.314446067511012        2.28888589418318       0.748325293613007     
 -3.431635844369939E-002   1.00938423596325        1.20205000274018     
  -1.59443099539145      -0.630939091068102       -1.67800665777294     
   1.48999654248146      -0.990965185710151      -0.694966067881318     
  0.147349122097649       -1.75766060905628        2.68876420281779     
 -0.808665984325159      -0.251871866190739      -0.487980683023046     
 -0.263362251571297       0.686006055354789       -1.43318483053844     
   1.23447342315281      -0.232791983205441      -0.183900257979758     
  0.294306473644304      -0.404686072682044       4.154548947432674E-002
 -0.929602291056798       -1.19741373776555       0.367749676298965     
  0.117409487356636      -0.339040911557289      -0.119652677980686     
 -0.189501528103585       6.743256185860422E-002  0.105290670700924     
  0.865775659025059       0.479173541515403      -0.312207379924719     
  0.115543090743416      -0.697647177680480       6.160278328083454E-002
  0.854664620821579      -0.656405377048139      -0.354241899037136     
  -1.00252405616681       0.154031212022589       0.575365069011992     
 -0.211637430924152       0.322646030279159        1.44794905102554     
  -1.30681802215615       0.735769944477503       -2.15322361187344     
  8.212382452624800E-002  0.472992492502238        1.38382838152692     
  0.505386434714455      -8.389921286187707E-005  0.208663419697982     
  -1.22453959179993       0.285308240415246      -0.306167682584397     
   1.58874760564649       0.576121851106628       -1.01295421555205     
   1.66644749022672      -0.990013914966262       0.913219980560485     
   1.03392500127194       0.390512624836871      -0.109373179832560     
 -0.584916148064993      -0.281855506506147       0.425507669742651     
 -0.573991263892560      -0.373149317364695      -0.387651891688371     
 -0.136850165351133       0.350939920127630       0.165100690985287     
 -0.209204983139135       0.307282510703820       0.341502265592010     
  -1.00723543836714      -0.566773071781006       0.397857431353374     
  0.170553126679018       0.863086492274427       4.014630905370123E-002
 -0.409722271419678       0.351323740175696      -0.457974574998669     
 -1.622804031267354E-002  4.861513441240851E-002 -0.769880622311285     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   20.9085743612542       -32.6312067964918        2.63672443003737     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   24.4579456123442       -11.9861609648735      -0.396476446607617     
**************************************************
     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
--------------------------------------------------
  1.407618650556199E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.85173429572636       0.218905006984596       5.843556411184879E-003
 -2.461969812556838E-012   7.79672821066443      -0.141754226493156     
  3.639109339986565E-012  3.298557270375808E-012   7.92147793137360     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.17524589973260        7.76676585494738        2.46930521316234     
   2.36663712018949        7.73720590311655        6.35011362532372     
   6.07400112622476        3.88992921406423        2.37705314221494     
   2.40286051435946        4.10068094042693        6.47689793689411     
   2.12023200532792        3.60741972985217        2.53905053282137     
   6.25465699754759        4.08194282812728        6.37684454020147     
   2.25561979174298        7.59303917917871        2.55468273745751     
   6.07585155199724        7.70761847627377        6.26398056072229     
   4.27259065241942        5.87748019464036       0.461764212944401     
  0.382340309368473        5.67900090339364        4.47027720520921     
  0.428364687409143        5.68425835967394       0.513973800548221     
   4.24572160050678        5.81721429301595        4.37318497605475     
   4.27368035700684        1.96288051385656       0.511631974045006     
  0.274146670018927        1.78330283746718        4.66907033438993     
  0.201929209703432        1.73123147579590       0.485748444648522     
   4.21635859966660        1.98397002873574        4.52574556551917     
   4.36862869013811        5.95629483684300        2.41770153948178     
  0.206823855570551        6.10246941688897        6.41094763923915     
  0.203629838853501        5.33355954831523        2.48658482250986     
   4.18249417449751        5.79462277748217        6.41622666636424     
   6.26132655587477        5.73870926847491       0.496109771199358     
   2.27653103004133        5.90938167902974        4.45905605239668     
   2.30957418675284        6.06758676891939       0.541576315280274     
   6.19367748771404        5.96097169382829        4.42063776347251     
   7.61068397451678        2.14694313826129        2.45124633717274     
   3.94287332760786        1.97809199067689        6.50971590426143     
   4.53618512344887        1.97063616892687        2.60917499818968     
  0.436432048822533        1.61496544736227        6.50677990085677     
   2.31367278319542        1.53229300706860       0.991600825807977     
   6.24959732138972        1.91520231347849        4.94592159832519     
   6.20979044421194        2.39801411104328       0.211177171735542     
   2.22229651427644        1.78207245750624        4.24345422025014     
  0.195351772703432        7.60493803069158       0.880892895936932     
   4.24861192112370        7.77160241556167        4.55397053081725     
  0.518601793884969        3.76283043596873       0.319074806519958     
   4.28077633953864        3.88629311025777        4.36917479143746     
   4.08028060680618        3.84949922356643       0.579444476646341     
  0.350360666377885        3.73947114089105        4.93068223848420     
  0.387281474630743        7.59699131778897        4.09554886606305     
   4.67089853646814        7.86955006525265       0.346511168881835     
==================================================
     Total energy (eV)
--------------------------------------------------
  -277.739609622160     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.238837867873945       7.040677108958684E-002  0.172010879464230     
 -0.147059778162597       0.216099218706957       0.249623609356329     
 -1.146141571332720E-002  0.887806660975454       1.809020066504722E-002
 -0.310360097677063      -0.920833000282492       4.978865508717525E-002
  9.495440511705387E-002 -0.149537442314417      -0.463881584327631     
 -0.262499871682511       6.854061640027184E-002  0.330446315145218     
  0.178317614396030       0.417429054712512      -0.477956846406308     
  0.327960677419352       0.467509740181439       0.415559740696915     
  0.807371446846974      -0.178602126607201       0.723832557307814     
  -2.04283512740229       0.392749445510734      -0.649656335262026     
  -2.68021510551981       0.797236099141566      -7.158134300452218E-003
  0.193197654467305       0.510279982410800       0.384403401186706     
 -0.542208716313896      -0.866233284150076        1.21132413467495     
  0.232061606394852      -0.384244829675481       -3.08495590094394     
   1.30462915507093       0.529770640176538        2.37473644796370     
  0.533353911994897       -1.54375809293903       0.255102457758849     
 -0.503350055402956       4.761072754708105E-002  0.216946242088868     
   1.10756414258426      -0.626203007139438       0.673133644300846     
  0.911971915751268       1.551584007296862E-002  0.219654405118062     
  0.174639830990330      -5.075894307201923E-002 -0.423081436237284     
  1.242003724326921E-002 -0.410598283005466      -0.378602990497224     
  0.637228186509626      -0.800266455776813       0.134408742095525     
  0.555500336150684      -0.210511927400492      -0.441562817337012     
  0.690589096979460      -0.468018246090628       0.221933562839313     
   1.43085033400827       4.582101551219493E-002  0.829697035108845     
 -0.510911271443462       0.238419326585445      -0.188132167439871     
 -0.157005172872403      -0.508336228603883      -0.992654160158655     
   1.09156469260196      -0.891088946043238       0.978253590451966     
 -0.258988849525372       0.744808689474778       -1.02937294789970     
  -1.52085120740341       0.298072020367706      -0.331292939740834     
 -0.628254871839283      -0.666617235980976      -2.856257027836965E-002
  0.397567344136887       0.478848196955805       0.225284678404370     
 -0.173763496248655       0.427422142412162      -0.828887354777712     
 -0.222036129830732       0.693803318469606      -0.249836399001085     
  0.712122278459144      -0.809647922998152      -0.440166008372338     
 -0.257771971433347       0.281169172344909       0.181840175333678     
 -0.806595834359303        1.42146595104555       0.148237194186945     
  0.461744958094285       0.235949918682401      -0.479512612032576     
 -0.627802480690247       0.740160862417400       0.447188228292759     
 -0.426400580487427      -0.548215545071471       4.666442696798426E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   5.38881208474542        18.6563632404506       -19.0926503146437     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -21.5083128673398        9.89322864606813       -8.08957931926811     
**************************************************
     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
--------------------------------------------------
  1.407618650556199E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.84159018308190       0.217601884943964      -6.972988097522868E-003
 -2.470165979639601E-012   7.79746458901869      -0.149885436820787     
  3.641072945321040E-012  3.307338679663489E-012   7.92716038400534     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.16852770190366        7.77371467814794        2.46531991488825     
   2.37251318997953        7.74764929317338        6.34259198911919     
   6.06499771936289        3.88360741022860        2.37506694463675     
   2.39338983185334        4.09921933226107        6.48147499937208     
   2.12404322824206        3.61896559299920        2.54021694664841     
   6.25110607082575        4.08095148819595        6.34601526931531     
   2.26969436621037        7.60030687088822        2.56406717129940     
   6.07015234622632        7.69220243710575        6.25140630450448     
   4.25933707321334        5.89303303228543       0.444241935926618     
  0.382609326832974        5.68132190024079        4.46879720467599     
  0.420019695196696        5.66827388790461       0.502842049712873     
   4.23756513712228        5.81168714474189        4.37788290116795     
   4.25894863579888        1.95136462837690       0.505138465720266     
  0.272270944121627        1.77913721626308        4.67916062488495     
  0.204861356908705        1.72675558913264       0.486969187147846     
   4.20462991040413        1.97627574507645        4.52343641096804     
   4.34567607973869        5.98707173240018        2.43832124072941     
  0.214439568134227        6.05685318962273        6.39532805703141     
  0.261294087972606        5.33550541863308        2.50922676270227     
   4.16340206266204        5.79352676476184        6.38490899633989     
   6.25324940308404        5.69306219011978       0.481666476806949     
   2.29220527363553        5.90019743043557        4.48061977629806     
   2.30336573428156        6.07735844822461       0.554694595213461     
   6.17261058272727        5.95888551958503        4.33971770378920     
   7.57463014533673        2.15346315682174        2.45330983118195     
   3.93361501709872        2.01465217789021        6.48642338478253     
   4.52323043228240        1.95186918070748        2.58241966999762     
  0.430658352097157        1.58872875630439        6.52105555885368     
   2.34128263997667        1.52314041002524       0.991971195182047     
   6.27390072688415        1.90571578049847        4.92948775008637     
   6.20294544977316        2.36839987720394       0.204421319466894     
   2.25454240815443        1.80493853055539        4.25263845500453     
  0.231011212199393        7.59444384833815       0.897004846627150     
   4.24245321306084        7.78194995696169        4.53514773998211     
  0.508936696801432        3.75924394560188       0.347061004656216     
   4.22376066163097        3.87468221505126        4.33583269501559     
   4.05430349530693        3.82557110211368       0.575175902050362     
  0.362353441170942        3.76825986501644        4.94105770023646     
  0.392676247354995        7.57572951886930        4.08386557733087     
   4.66891257436479        7.86845756429963       0.362589098055725     
==================================================
     Total energy (eV)
--------------------------------------------------
  -277.610132745638     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.264217439669372       7.952195648954176E-002  7.184863785470520E-002
 -0.188054447800584       0.163634257359259       0.297335227106825     
 -0.158454990465342        1.01680625393579      -7.667704162810458E-002
 -0.290015038183292      -0.901797271905807       6.254437088572132E-002
  0.187678844161325      -0.181367612144533      -0.472642671600653     
 -0.369115806886514      -8.818469043632075E-002  0.565063534888968     
  0.169568995356669       0.357806072327307      -0.556560325018830     
  0.347270832098270       0.519758171468590       0.435168765491113     
  0.840276474839937      -0.627643822168425        1.08556719413288     
  -1.68058498079165       0.301793652356454      -0.831909554234608     
  -2.30879519548084        1.20084334910637       0.305902186962317     
  0.166262026878213       0.553783185451303       2.386583785449450E-002
 -0.301084944979973      -0.736586143311365        1.18337457669715     
   1.02385832843894      -0.110560223862389       -3.27365084309981     
   1.20431783651834       0.395884132650193        2.60576915388442     
  0.824037176449203       -1.38318841388484      -0.138787733594370     
 -0.507364867200192      -8.722603680145248E-002 -0.444232896641411     
  0.820259953138958      -0.348155181814254        1.02339858419243     
  0.614654859245735      -9.490329193922371E-002 -0.198117091053679     
  0.371495338201412      -1.901357630308757E-002  0.136124014403335     
 -0.140344700906467      -0.232183651969259      -0.371255496370656     
  0.106250319139901      -0.673106575692002       0.153859849970589     
  0.614612013110021      -0.289053872011762      -0.596609793188215     
  0.988126203015491      -0.501025577087395       0.534576368088051     
   1.73328941979983      -0.144001890803712       0.708503301501429     
 -0.422761923775608       6.671412358253107E-002  0.177963285376611     
 -8.037642739664322E-002 -0.430017481085467      -0.686298596250595     
   1.13499727159121      -0.836970360435112       0.932091519098138     
 -0.596212167521601       0.721927359224030       -1.07021015724515     
  -2.24861666457087       0.269214431071823      -0.211337005213700     
 -0.694639394633009      -0.469161191785893      -0.203505931616735     
 -0.267747796329408       0.315952166337959       0.232735915302273     
 -0.398845351019576       0.452263746384974      -0.939536149904129     
 -0.125036897348619       0.456058375139100      -7.263979039301270E-002
  0.759884261800680       -1.03498830165010      -0.550962349404440     
 -9.602547380467473E-002  0.474749612221558       0.175897948818525     
 -0.750543897543565        1.80791105174649       0.151966389387589     
  0.379547475222593      -0.498315203127111      -0.454845710971317     
 -0.610845188981613        1.21044104452816       0.575519130010445     
 -0.320948298773846      -0.669358147389722      -0.297591595978779     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   15.6887371863853        20.5006122113462       -22.6426017176357     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -23.2189773118596        10.5753327400830       -6.21586924549776     
**************************************************
     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
--------------------------------------------------
  1.407618650556199E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.83346996355669       0.215051951992141      -2.021360517421300E-002
 -2.545797932234000E-012   7.79898933147815      -0.157121435658544     
  3.566658236710508E-012  3.411882199826112E-012   7.93228988146918     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.16419541523324        7.78016743348593        2.46178011758336     
   2.37844952535197        7.75881478532201        6.33568830995057     
   6.05513853918858        3.87959149120071        2.37282120272632     
   2.38400671750624        4.09465798713996        6.48556001415625     
   2.12818093491513        3.63019085323293        2.53949697612597     
   6.24770180056998        4.07971195427890        6.31670027913643     
   2.28438274901923        7.60854631369485        2.57349701458886     
   6.06696857932501        7.68091634709558        6.23973691633052     
   4.24914346443906        5.90686889914267       0.429259668996605     
  0.377093845794542        5.68539912721691        4.46523977996066     
  0.407198528204521        5.65546620786148       0.495087805027729     
   4.23080813112259        5.80605978436087        4.38252078571980     
   4.24478624032096        1.93857744499749       0.499666513783215     
  0.272224710217260        1.77397401600391        4.68109659249380     
  0.210220985020763        1.72389006969678       0.494131263923378     
   4.19692132701614        1.96422529161576        4.52075607851518     
   4.31754423552727        6.01338327990945        2.45153022673862     
  0.233361846600930        6.00453480894338        6.39179217571490     
  0.325624999139229        5.33738596914665        2.52965103772422     
   4.15208737656810        5.79273879744204        6.35668142968081     
   6.24540530364825        5.64666537359801       0.462440525057880     
   2.31040096435265        5.88063764058861        4.50284023282794     
   2.30636066116333        6.08330183041429       0.556648652665351     
   6.16960930639104        5.94801637641552        4.26440299456127     
   7.56585392304385        2.15661433601101        2.46461247836542     
   3.91992529196251        2.05716433313940        6.46610875151847     
   4.51143070983767        1.92654352793167        2.54607365416073     
  0.445803118276368        1.55213765919277        6.54838402808337     
   2.36305844907242        1.52533439537993       0.976591941902060     
   6.26712661583758        1.89950219916288        4.91007732920699     
   6.18904609904277        2.32582638834540       0.194870368743452     
   2.28129998616332        1.83258607555358        4.26609654014969     
  0.259779589212445        7.59401074820942       0.897715633149123     
   4.23623218867862        7.79449027687652        4.51437412045689     
  0.512478468588350        3.74411562339793       0.365778294940052     
   4.16660134408593        3.87200321480481        4.30819343742897     
   4.01990858302992        3.82601056404539       0.575590017367947     
  0.380235034455266        3.79292581359916        4.94522037791383     
  0.387329515796746        7.57570518446830        4.08114599574383     
   4.66754757115601        7.86021470875093       0.376853941165444     
==================================================
     Total energy (eV)
--------------------------------------------------
  -277.697776961388     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.274925784295022       0.117522077182013      -3.166337474355256E-002
 -0.223282170550441       7.884233545605152E-002  0.336738216381555     
 -0.245488189777591       0.987792508506504      -0.148017934231795     
 -0.279361656697229      -0.851321848951274       6.435173184045617E-002
  0.284376313245354      -0.211976977511766      -0.466928082637098     
 -0.409083311146707      -0.254734375664619       0.719025574504592     
  8.740730130292107E-002  0.319536923039841      -0.635771102580853     
  0.435627393819856       0.554888055158030       0.440000199987171     
  0.821602350294312       -1.01755570986454        1.25208254046844     
  -1.14416959204992       0.246411470352581      -0.854006996025085     
  -1.70880708117767        1.37932045164983       0.499738609009430     
  0.302266983309164       0.580687712543270      -0.398818086992184     
 -9.637830641497892E-002 -0.299540753548039        1.01190294282153     
   1.30048652553877       0.128370686409212       -2.86500263525614     
   1.09753507613451       0.314086547511816        2.66254812493242     
   1.06652859308213      -0.876774289345033      -0.428766395309248     
 -0.438337582772720      -0.171788441325992      -0.874364309941328     
  0.470398817687403       3.798085155038541E-003   1.24093702498455     
  0.309492188649458      -0.108706622143606      -0.622134799279205     
  0.573587460906482       2.797728293610240E-002  0.719415842200339     
 -0.240957488619791      -5.986332967288271E-002 -0.316972677138154     
 -0.585541304221501      -0.436895642442435       0.119728829405905     
  0.409327370893840      -0.305425408851541      -0.685601048907888     
   1.02763840331743      -0.517219241577670       0.805751210739505     
   1.79194635015665      -0.190054718427406       0.624561573452565     
 -0.276962994361448      -0.136607175526409       0.492402160252904     
 -1.433099667444267E-002 -0.299929344123592      -0.305888223336470     
  0.942742403554622      -0.677470318705997       0.304937027084589     
 -0.919309166566074       0.560327802860831      -0.955035265061612     
  -2.24692904573752       0.267059416195983      -9.272380404458715E-002
 -0.576409985250833      -0.278806070953326      -0.274691123753799     
 -0.873534822346862       9.112651795803783E-002  0.152329884148468     
 -0.599097896390137       0.358635018174950      -0.934833050519046     
 -3.021372757800917E-002  0.125577729018222       0.111632341833319     
  0.700314898017621      -0.998767055840197      -0.562580150079228     
  0.127512739538258       0.379456386977358       0.140567273672255     
 -0.580420122935264        1.66072052206381       0.155437277271052     
  0.219268007571954       -1.08550589632507      -0.447608365900787     
 -0.510889998396660        1.29157020673897       0.635119151660591     
 -0.238550310895264      -0.694168045580256      -0.584923610191874     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   18.9008653720276        19.1434748666099       -27.1795788744649     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -24.6741295554177        11.4420163997477       -4.72376838988752     
**************************************************
     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
--------------------------------------------------
  1.407618650556199E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.81829293300037      -0.253941810729712      -0.127115006624830     
 -2.672962248506914E-012   7.84864161497997       0.144909593425255     
  3.223260658948896E-012  3.147821173268423E-012   7.84435883309380     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.93992317939616        6.97573249110560        3.09860961579677     
   2.03442360893779        7.11645895571100        6.77525941323306     
   6.03820428657199        3.24816990863275        2.83092726643445     
   2.09496456498340        3.33176839183619        6.81898782941172     
   2.15788207872277        3.25171340234585        2.94659526347386     
   6.23487048956642        3.22993174996199        6.88973505956835     
   2.03845216734499        7.15277603927145        2.88375773409124     
   5.95480226345684        6.98993284786669        6.96718175416370     
   4.10098741003863        5.16942701952619       0.939661731483388     
  0.278412492666032        5.34150035236269        4.99113734738279     
  0.207830643573083        5.34147956803771        1.06577983153832     
   4.13822938826888        5.07632550695768        4.92415317832624     
   4.07764341731648        1.33658192273811       0.807531293293061     
  0.219063702637083        1.40464521265356        4.92621329778743     
  0.248635729798175        1.49775938327001       0.968637183166571     
   3.99885882027981        1.25301300932135        4.73633813014459     
   4.05697991541735        5.49905211175899        2.90942133028793     
  0.215654204157413        5.21285500523399        6.89023231211845     
  0.130525209372239        5.47119636114631        3.10740265003170     
   4.15609847993453        4.95534640475131        6.84169393556529     
   6.04744581556661        5.43896221716005        1.07894772116006     
   2.23923627730423        5.42150367967298        4.98443625717483     
   2.17573028601851        4.87619602144580       0.875631627032369     
   6.05054125528666        4.90186304116653        4.82383507098943     
  0.145416584505346        1.42070468383826        2.87917175015906     
   3.78708961902097        1.40075192173439        6.73100665242810     
   4.20729661489148        1.06320312287414        2.78381514812727     
  0.427852590038108        1.94943208425617        6.85776870596378     
   2.14760922379436        1.70494347333057        1.14063978719519     
   6.09060135544311        1.21418627730938        5.15237478640679     
   6.12849899285152       0.918531069431578       0.686502712384079     
   2.09827231564140        1.15883468605557        4.51956160181054     
  0.623966626796043        7.34335707271542       0.987000844969677     
   4.26032147381286        7.06384702111056        4.95912570403370     
   7.66502162189191        3.12285977368583        1.06491355815379     
   3.89262120219562        3.15920718944917        4.57559373164303     
   4.36002226918122        3.28270021168263        1.03602256094679     
  0.429680787534400        3.30963179642308        4.72315898245042     
  2.946571081768046E-002   7.30483134303780        5.25739351869199     
   3.71308072881962        7.16487475578923       0.822873084036292     
==================================================
     Total energy (eV)
--------------------------------------------------
  -277.744100480497     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.589027805410840       0.952727014353150      -0.219659550313455     
  0.869476014422342       0.582484554937706       0.535770658260056     
  0.192042404535592      -0.415747895031658       0.870065969965102     
   1.89620298885818        1.09020179196723      -0.225790607381294     
 -0.469062268777975       0.538558371682971      -0.339929220799810     
 -0.878384549132718      -0.638183343669881      -0.584936138647040     
   1.09463201085460       0.410947621284670       0.373582834001617     
  6.688088979756644E-002  0.566642303166015      -0.622016389842068     
 -0.650667989598020        1.43456057337269       0.635172145087245     
  -1.20105982224749       -1.06685014530949      -0.446159185420246     
  0.467702708310102       0.333073295176044       5.980926182108097E-002
 -0.455148335036971        1.49955396555435       -1.25945892215780     
  0.133366171282597       -1.47774641690460       0.806155566294625     
  -1.08955128636323       0.544291236309145      -0.601160050652033     
 -0.684977529162861       -1.26802955846182      -0.326281579222236     
   2.11221595461281       -1.26370067746794        1.06456487459485     
 -0.417624760136524       -1.12826040541417       5.110930708343861E-002
 -0.167673341061460      -0.163897318605495        1.48832060180121     
  0.274880430511443       0.266867948130294       -1.72312651940669     
  0.477974161295985      -2.702261271405947E-002  0.147354883946937     
  0.426081348223990      -0.111045708100223      -0.272145997930099     
 -0.985864893680753      -0.106360546487883      -0.130257260965396     
 -0.732476751485885       0.353129671679784       0.571328071583431     
  0.841589316999251      -0.232884443955229       0.112106458835824     
 -0.788913909286919      -0.823055996085816        1.14221251422571     
 -2.415137502668577E-002  0.151082535982574      -0.320947616497120     
  0.500609068244057       0.243714401623899      -0.146151030530933     
  -1.46344771519383       -2.55895335442721       0.180317051038071     
  0.725689299447955      -4.871003401530746E-002 -0.494146510248226     
 -0.746568158386094       0.607700079242900      -0.488449111459926     
 -0.924687538379403       0.178654718449276      -0.200504593528557     
  0.368535365713241      -0.483287888991773       0.316140886244821     
 -0.835810498236487      -5.777786886266212E-002 -0.741847062098019     
  6.032946132400808E-002  0.579455292530794       0.851955209227078     
  0.256923498794018       0.852179817530246      -0.147704675200357     
  0.405060083114439       0.422664793567988       0.226937718103240     
  0.482848944519408      -0.971868762613781       0.145249757467172     
 -9.586434846491922E-002   1.27071438573533       3.121551395797836E-002
 -8.432767734099848E-002 -0.157120466464092      -3.889627799078767E-002
  0.451864762555735       0.109294985004588      -0.271690274481864     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   25.7653135349209        1.88134234325973        19.2433170123353     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   31.8592300226595       -7.54109254185295        14.7790329562819     
**************************************************
     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
--------------------------------------------------
  1.407618650556199E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.81130419323966      -0.252695116439503      -0.117948211629182     
 -2.663615643077730E-012   7.84492467711071       0.135274888675402     
  3.232008299463989E-012  3.152416224507239E-012   7.85137090817253     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.93598240215399        6.97615114565800        3.10470731962349     
   2.01045755683856        7.10017056688352        6.79985817284904     
   6.02029118250999        3.23882058156796        2.83634782947244     
   2.07401351434647        3.33052908101584        6.82180856580892     
   2.15827132040766        3.26084346021703        2.94408429142927     
   6.22657608354228        3.21669175336978        6.89367258733231     
   2.05381425492633        7.13753799727655        2.89379481744093     
   5.94304168764029        6.98684375049881        6.97833763206643     
   4.10108558645061        5.16500359316718       0.943900581649107     
  0.262056899490894        5.34179295731927        4.97627202097430     
  0.212584313858818        5.34271035102215        1.05436922684066     
   4.13047400664063        5.07794845342390        4.92840780734516     
   4.08128788763509        1.32924603593053       0.824349208357382     
  0.208101782397221        1.38963276453344        4.93073991381109     
  0.251134387196729        1.50345744524298       0.971044731626165     
   3.98457211149106        1.23665067576877        4.74080710063914     
   4.05950547496145        5.46829954105644        2.89053987381363     
  0.201553231819136        5.22511566395834        6.88283737857076     
  0.164659337998073        5.48863354202782        3.08563081995526     
   4.15545333134832        4.92240072223772        6.86631499731591     
   6.05014692319189        5.42740042116190        1.08839838961376     
   2.20943679823129        5.39660649497242        4.97930870358207     
   2.16215307039549        4.83300753953228       0.920671035947420     
   6.01997903125516        4.89881714014110        4.86269428314599     
  0.136566684870176        1.39977846636480        2.85889506024613     
   3.77816587317818        1.43021849573214        6.72842168475317     
   4.19798989283506        1.06166452720424        2.82638064127680     
  0.409770172647934        1.94317846122557        6.85585603739830     
   2.14776999217943        1.68549307832322        1.15394159098941     
   6.03451008981515        1.19048943811942        5.16477335815474     
   6.12226270015843       0.921983759933342       0.635462478003338     
   2.10790723608985        1.13064911697354        4.49958522696489     
  0.633013376305963        7.42552091809275       0.954782184284280     
   4.23166925274703        7.07270461964224        4.94094339881996     
   7.69561688805807        3.14512272958701        1.07582771350197     
   3.87999251113624        3.13930976051992        4.58963333479452     
   4.39258830143915        3.26813153178123        1.03984347044682     
  0.435954456632227        3.32860019765626        4.72802390352828     
  3.899715568505639E-002   7.30342055507519        5.25730289115079     
   3.67762586051915        7.14918645269066       0.838110468498408     
==================================================
     Total energy (eV)
--------------------------------------------------
  -277.800302785981     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.568220017299005       0.875210726366421      -0.251364548633846     
  0.970523877346188       0.609176377421484       0.333864183739870     
  0.347926466149396      -0.346012974902642       0.864224080289776     
   1.95103234342914        1.10674638398917      -0.187728099039624     
 -0.490774039036451       0.441788232310033      -0.266217183840682     
 -0.906863289852662      -0.612074477741150      -0.493129632329196     
  0.940533515719293       0.433480275540623       0.151896349737042     
  7.457605761500025E-002  0.449442475292779      -0.691828694576487     
 -0.756439791947542        1.05098211616519       0.500902005703327     
  -1.12423102824983       -1.11148826998994      -0.305148732644386     
  0.401969962310139       0.637508340795610       0.114292304640206     
  -1.02256602426999        1.23047603205097       -1.03686017816520     
 -0.144328959279575       -1.35637797300306       0.386866293639510     
 -0.960022060337293        1.02945951126731      -0.722478541099356     
 -0.609450444907325      -0.968300315588434      -0.667711415770724     
   2.23063900778621      -0.919052338801790        1.57208513273064     
 -0.328032096628889      -0.971385014260450       0.545882167742765     
 -0.128885680123821      -0.181917145353605        1.53897410413104     
  5.610918744822706E-002  0.255258990375191       -1.53168156522288     
  0.353109218283230       0.168218812114595      -0.303568814630335     
  0.313870072398954       4.664561663090293E-002 -0.289768907473067     
 -0.483916750948064      -1.162932964303973E-002 -6.452543426789133E-002
 -0.380578407672703       0.559617231977566       0.311867775984894     
   1.26432223298960      -0.204957032217456      -0.125627064893376     
 -0.881479388730614      -0.704153292960108        1.53761147207940     
 -6.646037504529394E-002 -5.816180566251716E-002  7.440434896226329E-002
  0.679367190659445       0.177173845805998      -0.834660007024079     
  -1.37251569047533       -2.51455351506424       0.202917712413556     
  0.877335268652760       0.150835403898777      -0.450433511017149     
 -0.194244684618792       0.644228687103115      -0.555786218037996     
 -0.921320550416387       0.305722744762637       0.126794420056404     
 -0.268308142777965      -0.334186763575421       0.407895975297306     
 -0.874094479279950       -1.11040142705174      -0.569734187659340     
  4.294866275039552E-002  0.226577427586330       0.900209062979510     
 -4.178415780319376E-002  0.559399141988928      -9.661706575380330E-002
  0.442853615569700       0.645007192572043       0.167939356789326     
  0.324088606677470      -0.858946751653076       0.131609755735044     
 -0.284279557641953       0.578233245620734      -1.545050537258583E-002
 -0.227693436284947      -0.109755006949116      -7.794048738031155E-002
  0.643390476764755       0.185394934376585      -0.332274212583147     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   26.8111838089111        1.93634611694654        18.9065330038939     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   30.7482546834369       -6.05736196799956        12.4032313376896     
**************************************************
     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
--------------------------------------------------
  1.427861084489412E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.70032185721325       1.246390249570534E-002  0.121670580096577     
 -2.878930356015344E-012   7.84302776931707       1.332539138375177E-002
  2.997389718044329E-012  3.867892246186978E-012   7.96723366954141     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.74024252574694        6.87885577031267        3.32974916425196     
   1.64197112138072        6.99804830505663        7.31593801065636     
   5.51837079686019        2.98050445726986        3.45518767230950     
   1.80818189645065        3.05655543146369        7.07909073722050     
   1.78821898069965        3.09030641737495        3.29442666094252     
   5.71746754944820        2.95091977797490        7.52144386049240     
   1.90237902031037        7.16625684733799        3.42244228530170     
   5.71698378454598        6.90873636317657        7.22396231652585     
   3.79509598231431        4.98198890052929        1.27610097934610     
   7.60232774679892        4.89994833897702        5.49782138440271     
   7.61009220109675        5.04380853356769        1.44000903897154     
   3.76731265901251        4.96433275822666        5.40578631991920     
   3.75108259243493        1.05555133085341        1.27410129419041     
   7.60092148596635        1.11442139205455        5.36104322577116     
   7.66409347940023        1.15035440887631        1.36307876356174     
   3.72260015695060        1.04210655149842        5.39519833536656     
   3.91080607264813        5.16443601847618        3.51904375205057     
   7.69238830137762        5.11616443228240        7.45746931573620     
   7.56269145030084        4.68285768515231        3.45824132119740     
   3.89428252077633        5.17711105085779        7.37148290389326     
   5.74566956196118        4.68040370791009        1.25425137355215     
   1.85534032093010        4.62515671938818        5.32736491581023     
   1.89921450139515        5.29765519929719        1.48859141756259     
   5.65158985604549        5.33197074700178        5.35848422718984     
   7.69371249788427        1.44975746400027        3.37272846871439     
   3.50130187735601       0.972200438123911        7.33011190185485     
   3.86784800990340       0.930717686815723        3.28215837894241     
  2.927247153074617E-003   1.13306599328335        7.20126993562774     
   1.91433156310474       0.785814948103016        1.29348023386992     
   5.69841425251444       0.736688096281625        5.28531649699468     
   5.69992801943592        1.26450589811366        1.13468804165573     
   1.77205575131449        1.67458208090413        5.20269019105076     
   7.44952041771280        7.00691274314287        1.42472712961114     
   3.42878321852340        6.96371402021487        5.44330987073709     
  0.186562210780583        3.10409849337060        1.12528647367954     
   3.90976923344266        2.99010973434469        5.61654523770113     
   3.52027851016535        3.05522456686762        1.35347278015754     
   7.22936638711362        3.08462864868499        5.57628333623486     
  0.203761039860494        6.96600317086135        5.27578093136043     
   4.01281844616982        7.04353993682886        1.30271019466666     
==================================================
     Total energy (eV)
--------------------------------------------------
  -277.513435548655     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.299577531673436       0.231674443257526       9.200130126083102E-002
  0.925294472544237      -0.189034795684986       0.334158442838473     
  0.575535690146209       0.126243708168894      -0.173466983519249     
  6.645762772758977E-002 -0.220426407337094        1.87112477711214     
  0.241421693926351       0.627493978881764      -0.835178164989337     
 -0.157264271739980       0.587993596984618      -0.860821141422754     
  0.129720951217675      -0.794952263999938      -0.563760618529600     
 -0.124938355309320       0.473975378435970       0.721234352591088     
 -0.458334757053352        1.46182387623159        1.92071296136643     
 -0.142236064351436        2.26915104106479       -1.76040575928456     
   1.52163177028653      -0.898353388243177       0.604346553792252     
 -0.293167973416574       0.796110385890391       0.284779248718122     
  0.960494701123572       0.595447107043594       0.700848771999720     
 -2.418967528138884E-002  0.688328276930444      -5.254278294276577E-002
 -0.155350386486251       7.258117794703575E-002  0.406393133761170     
  0.248529793759823       0.324731945116963       -1.05510733331394     
 -0.345019387409476      -0.824635780365477       -2.14128445648980     
  4.895581308092255E-003  0.194474508761719      -0.450283090534578     
 -0.332196207621923       0.791070827920118      -8.666748121562706E-002
 -0.554390191831255      -0.585721234992156      -0.534194862854608     
  -1.01878994635867       0.253259081832697       0.665414284473442     
 -0.456506586251187       0.563903653097859      -0.285867200515395     
 -0.411051875226664       0.111053298162705      -7.699326640781005E-002
   1.10084577945231      -0.184947101789569       0.292055231290524     
 -0.657159190121353       -1.01787613268097      -0.289613153405032     
  0.391425274388204       0.397457319282932      -0.619327454759829     
 -4.758648649655085E-002  0.684292827295486       0.736729599921410     
 -2.975739792857425E-002 -0.520823489569549       0.353083914248212     
  -1.96758615684689       7.633439644757450E-002  0.683683282557908     
 -0.752953720403368       4.330743006032741E-002  0.234545641123565     
  0.199047600154011       4.389356985513384E-003  0.768001279094268     
  0.797773616823973       -1.96953417950021      -0.168689146118618     
 -0.395335501581339       0.203687226731346       0.385553410418774     
 -0.368701144298003      -0.361887895869631      -0.173485851163565     
  0.275039012556766      -0.599637455006205      -0.101437060078641     
   1.15578921813476       0.564043397747869      -0.555025331796211     
  5.980061697466775E-002 -0.326719164970716      -2.570084549185675E-003
 -0.438995325164449       -1.35941651967372      -3.886656850642011E-002
  4.636205693409808E-002 -0.286435417485878      -0.455520438263921     
  0.725685912403062       -2.00415599338834       0.231783417428319     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   42.9043622209197        14.2422542257761        5.39506528062951     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   9.59787109171646       -5.72930862480068       -12.0868457341120     
**************************************************
     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
--------------------------------------------------
  1.427861084489412E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.70354406991206       2.562729068385233E-002  0.127715908070418     
 -2.865872155510400E-012   7.83808131266319       1.186022155778550E-002
  3.020265874073755E-012  3.874244851311255E-012   7.96747978719090     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.71631626096893        6.89597521918574        3.34900514333046     
   1.64272300204490        6.99706614124113        7.31504772449591     
   5.51293571471757        2.98198810554307        3.45961982996152     
   1.80112159399485        3.06144452538082        7.07108754404375     
   1.79821316349159        3.07739483554802        3.30496588585954     
   5.73008204905164        2.95716238214563        7.52396678395880     
   1.90472088349400        7.16466552764507        3.43136057412981     
   5.71654664604383        6.92665683863356        7.23008847429524     
   3.80612429644545        4.97646781351945        1.26159061616770     
   7.59542132471780        4.91739480963291        5.50287689531336     
   7.61475306613287        5.04857599220293        1.45196404273449     
   3.78199505903338        4.95704530844733        5.41402198417935     
   3.74979490506128        1.06600453485652        1.26638804560127     
   7.58484230426237        1.12754813448225        5.38211724105596     
   7.68538044336406        1.18187294761662        1.36565899806578     
   3.73211170274622        1.04085866442794        5.40229914277468     
   3.92670851786517        5.15144455224452        3.51890087683306     
   7.70299955367019        5.15292720133084        7.48435744519628     
   7.54831240417804        4.72968662914350        3.46667181101412     
   3.90994628115661        5.13846855993139        7.36651491245714     
   5.75934286872592        4.69250131469604        1.25242274968083     
   1.89384992533257        4.68310763441696        5.32611354021600     
   1.87046456602951        5.27536065497594        1.46780399924795     
   5.63153451238320        5.32997599431827        5.38035958164203     
   7.67978050080772        1.43026069862333        3.42402925458788     
   3.50193383777688       0.974751887848599        7.38313322027295     
   3.87020355202890       0.895777488541525        3.28985051614237     
   7.70209999373144        1.15472595944415        7.33396700994227     
   1.89002259543691       0.819941970004899        1.32115311291131     
   5.68198254644016       0.763229551289850        5.29859202685472     
   5.68928675770387        1.26128202965320        1.13254574001847     
   1.79020757740265        1.68773130159376        5.23670304690623     
   7.44615477519269        7.02782299838167        1.40716632374454     
   3.38998745816545        6.95100846001598        5.43527756404742     
  0.207200418626045        3.12725085104908        1.13274621018822     
   3.94905139364716        2.97627397996828        5.66934422391512     
   3.48154445789731        3.11385158230314        1.39472556433179     
   7.23518020149165        3.05983431511573        5.52258961666123     
  0.196316907037623        6.98140993760739        5.28984432122018     
   4.01046517650697        7.00137712749249        1.31050433434778     
==================================================
     Total energy (eV)
--------------------------------------------------
  -277.369271071868     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.117795891172435       0.170421871726063      -8.530986085990976E-002
  0.866326355937525      -0.209648669040566       0.396024043016848     
  0.612433350982795       0.133251255160996      -0.156146876413858     
  9.821597119761898E-002  7.865273189526009E-002   1.88133066826337     
 -3.261722941662495E-002  0.711224771123497      -0.708261520974203     
 -6.563352089395706E-002  0.612934927136037      -0.904557480323909     
  1.001519613949754E-002 -0.900120310809942      -0.619076293485942     
 -7.914407633125968E-002  0.379801647734757       0.858504576946571     
 -0.841984722171821        1.97933712475008        2.13742225545499     
  0.174667721725657        1.89097760216649       -1.51680900432402     
   1.50587330861902      -0.173329652727682       0.623259884285077     
 -0.556109925383788       0.684457595988026       9.369085441258827E-002
  0.744288225905247       0.196664177198270        1.64796817364422     
  0.551424632879774       0.637246872778284      -0.156188556229496     
 -0.916062859035168      -0.274361354372670       0.689934228093323     
 -0.146547117595100       0.263529607874066      -0.617441054846002     
 -0.326598085604179      -0.816280699631989       -2.13603642422250     
 -5.742812503540716E-002 -4.840988574750008E-002 -0.950867624945889     
 -0.247621928402122       0.634701059356968      -7.549910874647542E-002
 -0.496476681559582      -0.421178987022270      -0.351787531363497     
  -1.18646973704654       6.772520466919052E-002  0.628164398263950     
  -1.28426844983396       0.115407367950576      -0.227384406601504     
  0.109113193242959       0.296163266913824       1.492981894175802E-002
   1.73660997243184      -7.416453916524690E-002  0.247458403296053     
 -0.495480378271476      -0.831869366088124      -0.882395593848028     
  0.333336234212109       0.351684634620964       -1.94800427370472     
 -5.210623434885230E-002  0.891305322700270       0.816315423308081     
 -1.306218101456692E-002 -0.359318846226643       0.447024068642101     
  -1.22679836712628       1.542949655089599E-002  0.668118577408259     
 -0.508050606928912      -0.177646484750743       0.276798621721918     
  0.451620763357116       0.144002948363365       0.759332763003486     
  0.449412539497479       -2.16966101638620      -0.421725133974342     
 -0.411111277990292       2.544859704119782E-002  0.475076680263989     
 -4.700245218746801E-002 -0.165021714407233      -2.610262668953643E-002
  0.170879126741982      -0.974946952393768      -6.879166770654672E-002
  0.957417817791512       0.800541370795301      -0.717961633729542     
  0.297446932728506       -1.52841985561931      -9.355938113842094E-002
 -0.487064284678784      -0.359777675153308       0.268612166361192     
 -4.730722836122939E-002 -0.539809698551318      -0.439980228547330     
  0.568330792113839       -1.05407416300799       0.175060595278523     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   46.5006239658450        11.2762536350370        10.3607829381363     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   9.59415980827171       -3.22655165611939       -10.6573381508389     
**************************************************
     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
--------------------------------------------------
  1.427861084489412E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.80981401111430       3.045036970142341E-002  7.855767065775512E-002
 -2.745125187694140E-012   7.85403393420112      -8.257483025474726E-004
  3.386204753512218E-012  3.695476227012827E-012   7.87788629926970     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.63942254866230        7.16456514699512        3.69776893662203     
   1.73519447545617        7.11442562043610        7.72547234756293     
   5.72982757395155        3.24794158878397        3.67781535983668     
   1.91503796046524        3.16118613990895        7.50904942128289     
   1.76282148029848        3.09537795358533        3.68112535653406     
   5.77857160142522        3.24942348561463        7.63666070552623     
   1.68211115551056        7.09348726268506        3.62533985525252     
   5.61657295381763        7.29585861595224        7.60133432498864     
   3.63652325946477        5.10608963086095        1.66238538209988     
   7.54864568183662        5.14142414066795        5.66807975606252     
   7.57323597908199        5.11607896352113        1.61552060355825     
   3.70022935931614        5.02861279528044        5.65281234185241     
   3.80312199179703        1.32696663355212        1.64553482969131     
   7.71109560971444        1.20828285059327        5.72667656481786     
   7.72683679758980        1.21952050469792        1.73432726063016     
   3.77017196038647        1.16171887201897        5.59644675989935     
   3.69621157050883        4.66823908596801        3.57713124252231     
   7.77363120277299        4.86820443344547        7.53784392179094     
   7.43305356253052        5.24808489684385        3.75124731106597     
   3.23497552553612        5.12570766867800        7.59311150746185     
   5.59234465228108        4.73984604062463        1.72592667551094     
   1.74301325901275        4.82042995754612        5.44234217286508     
   1.79535506754840        5.24891519518096        1.85905195390040     
   5.61514529983266        5.44589916505259        5.81100016646578     
   7.41811517828249       0.980838490690511        3.72496270726818     
   3.65000669945458        1.07588318953217        7.53432546674603     
   4.08341145812526        1.44986831255581        3.61122827336968     
  4.911921901034728E-002   1.19475514699181        7.59378614468721     
   1.85093541622317       0.976831224969703        1.89246252661074     
   5.76913323958508       0.964523732131949        5.82548663245673     
   5.82378019757007        1.47823880102761        1.42061636358958     
   1.75001739631803        1.53792196642937        5.63241959454517     
   7.53897654269509        7.02833227838301        1.42135380186481     
   3.68857146366229        7.09191968325478        5.35359394881348     
   7.77072762835220        3.12897828831342        1.68881242294039     
   4.16994156854210        3.11903690249882        5.77128194070483     
   3.64783439410327        3.28026156657980        1.31352841309633     
   7.34073523242116        3.22446288534647        5.43216229686790     
  9.474849598532567E-002   7.05121467625763        5.75765520380789     
   4.06935782408480        7.07724948331669        1.90745781482074     
==================================================
     Total energy (eV)
--------------------------------------------------
  -277.631545980719     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.219929000328562      -0.347967289313194       0.294895799717996     
  0.146859915220738      -4.939819050378597E-002 -0.515268904269995     
  6.256139452865803E-003 -0.412260771493349      -0.331478758213406     
 -0.968507534502005      -0.443304952683922      -3.376307673704872E-002
 -0.128035236536596       0.354510602286849      -0.516289735638717     
  0.103344635305314      -0.412814903363493      -0.376448092251837     
  0.129935462447209      -0.674974315923014       0.516225597801664     
  0.240172722069013      -0.620130109828810       0.536141052298145     
   2.22048833174737       0.918784393493847       0.646488537778225     
   1.15406425728417       0.148548514739541      -0.383748839826562     
  0.146354905978421      -0.820320845155792        1.72399617977647     
 -0.397667846996190       0.946005535793162       -1.20667166933417     
  0.705741440849534       -1.32884865768948       0.684920159525416     
  -2.16295923041731       6.577088171025532E-002 -0.872321392457706     
  -1.27279449837205      -0.429160768635540       2.455856781806067E-002
  0.639219047656372        1.25570186450753      -0.279924889311668     
  0.346395724282817       0.759180151695484        1.14575195347266     
 -9.345117625056712E-002  0.181790041994711        1.19411565454375     
  4.787036557874109E-002  0.511514442048949       -1.63679021084757     
   1.30352053822055        1.43322758383205      -0.585182380796428     
   1.10519520171684        1.24850210544581      -0.962144401700092     
  4.202532316284843E-002 -4.743202500869561E-004 -0.117726449383330     
  -2.14864650344299       0.519841178487202       4.698061923340387E-002
  0.158762992224009      -0.203514326357922       0.304079361544183     
  0.939022825593984       0.398672477608542      -0.333993080152295     
 -0.453334892295206      -0.476121268383618       0.851273797093757     
 -0.812510480858452      -0.256969248357886      -0.120444460629974     
  0.324514239110324       0.401588753041014      -0.206587501791924     
  0.344351254787022       0.260671581013005      -2.356923529693306E-005
 -0.552850766798408       9.767059318926202E-002 -0.225875323380303     
  -1.31842523764629      -0.544011195123975       0.331943897207491     
   1.97331112184549      -0.318425666440806      -0.967989344806801     
 -0.322504152530087       0.590708080242615       0.441791594590610     
  -1.12341577532845      -0.732588577774189      -1.652587896636161E-002
  0.924142579763678       0.792298713010254       0.768779960995885     
 -0.855414978927251       0.154402995316229       0.162643300613327     
 -0.593832774986945       -2.48554115693176       0.187939511996058     
  0.429715262403171       -1.09417707289687       0.578167866461971     
  0.388491889850304       0.316628620979684       5.784480482357742E-002
 -0.843634722490070       0.294910307398602      -0.800164180235558     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   16.8149935763518        8.43803578184635        6.13649694341185     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.66513030151465       -4.44319650083304       0.591682837970435     
**************************************************
     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
--------------------------------------------------
  1.427861084489412E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.80859120567888       3.263317587537971E-002  8.512784117135629E-002
 -2.750190536302047E-012   7.85981945833709      -7.906104928987226E-003
  3.383818142985210E-012  3.691694363836389E-012   7.87233446761614     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.64870267095032        7.17417165455056        3.71993747665463     
   1.72977948305024        7.12268678291537        7.72403297867414     
   5.72241686714883        3.24718518234256        3.66333129681533     
   1.91585714919249        3.16356520242542        7.52193893756721     
   1.74923139352050        3.10454371462943        3.67649431984521     
   5.77355738109366        3.23720561826688        7.64544168522777     
   1.67620779104536        7.09519419571450        3.63177682857430     
   5.62736065891981        7.31221952954655        7.61644094573508     
   3.65075847352589        5.10035254609709        1.66423439063408     
   7.55833759077011        5.14611048007964        5.65587264794462     
   7.58743104022366        5.13617528405399        1.60887122200343     
   3.69696226384033        5.02987831823667        5.64593927595659     
   3.79712136417840        1.30699520724820        1.66341853103372     
   7.69630578878717        1.20287243358966        5.73306561009475     
   7.70852072950282        1.23143777814963        1.72968200855676     
   3.77016844012174        1.17554467950898        5.58840966478382     
   3.70209142457077        4.72619448880769        3.56621952910730     
   7.74060689636081        4.86427160433040        7.58102330056066     
   7.47229790015459        5.25177303841454        3.71532273784978     
   3.24148641045044        5.16287635580464        7.60308520264905     
   5.58275441317477        4.78330115648181        1.69522643589540     
   1.75597248960767        4.80610267138773        5.44223907202997     
   1.79118830937915        5.24972849512573        1.83748663006270     
   5.56257708268639        5.44057304257709        5.82559877703660     
   7.42371337206237        1.03950545217239        3.72937411752343     
   3.70188137648715        1.05391171350869        7.53478338325261     
   4.03984504318611        1.42720194210208        3.63196902621109     
  4.947581494832066E-002   1.27688412614420        7.57485313270201     
   1.88271380512108       0.983526890248714        1.84113968163575     
   5.73532140890078       0.950282763521969        5.83759558981954     
   5.82774624406158        1.47899356866936        1.44495410454693     
   1.72774832051459        1.55196035748945        5.60095364128383     
   7.54307786462750        7.05163888563313        1.42508947217099     
   3.67592310455386        7.10922395871911        5.35528544539676     
   7.77227825748610        3.14047533932471        1.69847030188197     
   4.15714868767976        3.12735908712200        5.77407146083361     
   3.63986121811842        3.29657406059504        1.29972470182042     
   7.31419042942900        3.23088149268414        5.46155921923659     
  0.118439260117120        7.04027734383662        5.74149410758216     
   4.09278547654831        7.07953489176204        1.91234179065102     
==================================================
     Total energy (eV)
--------------------------------------------------
  -277.893019249481     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.191272006692191      -0.331002816086073       0.210793148960972     
  0.279544744797519       3.091455368738316E-002 -0.548453133316156     
  6.641691500944191E-002 -0.337118510512284      -0.300921370319966     
 -0.984075445154656      -0.402474252520905      -0.155880692525309     
 -0.160177762807438       0.323182144282520      -0.612890061541657     
  0.125021442937869      -0.335819945020244      -0.461471726408629     
  0.222806631593558      -0.521589724682757       0.304090068548757     
  0.124619259541283      -0.844609321460316       0.539926021989414     
   1.73492786955771        1.70573506078930       0.468488786181022     
  0.638174547334445      -0.122253936076179       0.271486417078920     
 -3.544491662320359E-002 -0.906346294571112        2.04613347387839     
 -0.547710594154995        1.23164266733110      -0.903193136782598     
   1.01225113323326      -0.982502791607687       0.278195744840712     
  -2.11798746259556       0.323025278092077       -1.01352855674057     
 -0.416390201896669      -0.549083453556109       8.975378232974984E-002
  0.213562555524067       0.904870540172844       0.178606198480007     
  0.297190263723593       0.367786673742533        1.34674058455885     
  1.833613609034690E-002  0.324098005692028      -0.126396429420450     
 -0.110604364952431       0.474782364090088       -1.08302796363471     
   1.18800342010010        1.20160954700599      -0.861639810868332     
   1.35421322899553       0.953552197578953      -0.754567653511744     
 -0.257992635887559       4.003720024400892E-002 -8.323159306457624E-002
  -1.85788056957697       0.563118958537430       0.110740069073519     
   1.23181498532918      -0.120511685494873       0.125076998892737     
  0.762698937836805       9.986205070390927E-002 -0.350842383388755     
 -0.678424579004844      -0.298646528703532       0.829318696932645     
 -0.546767627313337       3.722184248066124E-002 -0.312206154956742     
  0.243889601896588       0.132961064573594       2.751559096814129E-003
 -0.479733333481481       0.106864414783052       0.209559546233094     
 -3.574674476862335E-002  0.162369502585608      -0.417603881077421     
  -1.54789514365829      -0.486607219172079       0.367588731992219     
   2.23300656872930      -0.350492371518882      -0.783213205257121     
 -0.297109835886372       0.755369524217457       0.435644765685772     
  -1.17598052916220      -0.730798663220442      -9.046651484716797E-002
  0.838001893013278       0.788151392954882       0.870034348522198     
 -0.786963016396471       4.803825368249627E-002  9.725998091957068E-002
 -0.407318045025633       -3.15868925674049       0.358378307369292     
  0.351165371536872       -1.10278206414472       0.397961581968691     
  0.214535716720633       0.629176994990217       7.843926578214508E-002
 -0.898814008565845       0.385839319483632      -0.750702703180031     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   15.7122936618170        6.94534971584318        8.63893811858767     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.28463773509328       -1.73223507308211      -0.673302959777522     
**************************************************
     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
--------------------------------------------------
  1.427861084489412E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.84277851845568       8.578984973384389E-002  0.130797555273268     
 -2.652758756146919E-012   7.92074577830818      -6.263249718167377E-002
  3.664570991011652E-012  3.594704667196135E-012   7.82582714771919     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.77075947288945        7.20168001291825        3.96156478531488     
   1.78172630540829        7.19384363861667        7.63346041056427     
   5.65953865182131        3.23910695596793        3.54811400352489     
   1.80233939215283        3.18036009769275        7.57355702702043     
   1.65312688768761        3.21046425572262        3.54759630966217     
   5.78063937391640        3.16799221842256        7.65771143702714     
   1.68310607319355        7.08897721883519        3.68547837856706     
   5.71353040174928        7.26355242610136        7.76024179841829     
   3.86448186076319        5.23590229511225        1.66185294633088     
   7.68987810692315        5.18952019929724        5.63477911175032     
   7.70427337041991        5.35925449572880        1.71700153272657     
   3.70287048841251        5.30080647869230        5.60896835739903     
   3.69163320244848        1.03194122210460        1.76067843480565     
   7.65040681255764        1.32373836761565        5.62094543248506     
   7.64973533985535        1.40146421721890        1.76959072062057     
   3.71229450953539        1.26394620824301        5.65252404908417     
   4.09628841946543        5.10286971467427        3.59537606177140     
  0.146276457844833        5.03893632794506        7.54019379618464     
   7.51170162186631        5.59795596236880        3.72052015856452     
   3.85021009812287        5.59602550256088        7.52076040734702     
   5.78869886180048        5.16726379243956        1.36966177376294     
   1.82970360707069        4.80056596359509        5.43970934691114     
   1.91063854521514        5.49917678933918        1.69956114644296     
   5.68545935830882        5.56648621291402        5.67168640852092     
   7.69059408964024        1.24985930671396        3.71879259462240     
   3.58408462384180       0.950734700649067        7.57874739854252     
   3.81284358488477        1.54322111002715        3.71934292547107     
   7.58820328097302        1.53791861634473        7.60706552252724     
   1.76638268950684       0.988756060351311        1.69463506446800     
   5.63123908070272       0.943076148485694        5.72459617443213     
   5.69293141570761        1.49225960543137        1.78214830938934     
   1.67533421214402        1.38033010887902        5.48793388267570     
   7.43032430583412        7.26517675359726        1.62849480001892     
   3.35289865898266        7.19817313845292        5.42046514729105     
   7.78116715575506        3.38713036761455        1.98395078027445     
   3.92041233756994        3.25456870097412        5.94427006026183     
   3.65838736431684        3.34498007082991        1.66861995769463     
   7.28018511395354        3.31618601473859        5.43322037292486     
  5.523169057002962E-002   7.14797089981653        5.68033046142225     
   3.87914821667079        7.13011635199500        2.01769273661465     
==================================================
     Total energy (eV)
--------------------------------------------------
  -277.772078865077     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.570511737919495       0.321833045829691       -1.30912808631458     
 -0.438671526592291      -0.297985622987196      -0.693432642744166     
 -0.227513597392787       0.118189573412771       0.349763362400013     
  0.429822625752684      -0.103456856933870      -0.107685529439661     
   1.00089893999487      -0.336603912399524       0.185409048026758     
 -0.602918002281746       0.514541473012930      -0.396893024086484     
 -4.473516508276951E-002  0.488709751415794      -0.431937529997016     
  0.110744015890233       0.100351963911781       -1.02374274253615     
 -0.939822262211836       6.343048663073776E-002  0.126372807269412     
 -0.729858812141084        1.76679701806359       0.976077850800766     
  0.166996584311121      -0.640272111136120       0.905207451982706     
   1.77966364939923       -1.60295074364183      -0.324959871729986     
   1.20398675038493        3.68855382380986       0.297632033559553     
  -1.39645199250376      -0.251129387465109        1.44488587992325     
 -2.088283090953746E-002  -1.68928290925837       0.101072139118402     
 -0.583345236368742       2.017836303489942E-002 -0.462446817715531     
 -0.661112242457392       5.305063926870352E-002  0.833072939252917     
 -0.128190565715470      -0.257259715949482       -1.40596983870289     
  0.736407496524225      -0.881948976268394      -0.590843635171741     
  -1.04510265222078      -0.209939150168018       0.488999024390744     
  0.168120602470832      -0.394542612782563       0.369994010053082     
 -0.658329876696283       0.330920538699354      -0.209369752798190     
 -0.977957987801128      -0.432315789334361       0.497168759403896     
  0.185242850826511      -0.304062577214453       0.782693612051059     
 -0.215426487993972      -0.378895289855458      -0.408878795746458     
  0.319506579825332       0.239635171911254       0.752009758099755     
 -0.434987407170024      -0.393502025633726      -0.165215070800249     
  0.526251182857365       4.749798276379227E-002  0.145355019198695     
 -0.309447405802278       0.300510265803623       0.202035442410167     
  0.474115987283806       0.527431737789949       0.411291193547624     
 -0.446262642099664      -0.254690317024670      -0.531561387356143     
   1.67562147230520       0.882983555600408       0.164524339988958     
  0.391082855563533        1.05102020420604      -7.481761150092492E-002
  0.298157657964205       0.256235361833729      -0.255637275615744     
  0.133408980890044      -0.221032627366726      -0.323337765869805     
  0.159728407114305      -1.872298275426125E-002 -2.356693779175249E-002
 -0.456448571684974       -1.55267073984476      -0.850096452804866     
  0.434385808650935      -0.824197879856398       0.256250614234224     
  3.905119471187104E-002 -2.244376959739059E-002  0.131667610687356     
  0.651000340730290       0.294570639217125       0.170576892177594     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   3.53259725805785       -9.21508279763428        8.75247787913175     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -10.3634092545229        7.77042232421652       -1.04154617751082     
**************************************************
     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
--------------------------------------------------
  1.441020965120040E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.85072587423975       8.813404759819933E-002  0.132141798921122     
 -2.658742792424792E-012   7.92327149289963      -6.865578487910130E-002
  3.657753769841606E-012  3.601142475633213E-012   7.82217710562173     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.77957171795424        7.19667890109435        3.96364943480743     
   1.78963332288880        7.19456593533567        7.61121648344191     
   5.65557781881192        3.23844112746159        3.54157418323890     
   1.79495801615737        3.17883349742348        7.57031562841115     
   1.66092762356134        3.20865895482070        3.53842614234567     
   5.78264385016180        3.17136113480195        7.64870780277585     
   1.68832964954494        7.09250457553777        3.68217084464299     
   5.72218444686232        7.24457134121876        7.75742859606906     
   3.88402714309555        5.24971273268812        1.65044057301252     
   7.69807613052357        5.20262151491421        5.64272958445968     
   7.71542399251456        5.37207330434064        1.72997873219512     
   3.72278287119339        5.32380844339637        5.60910677753749     
   3.67585561376173        1.03546644573259        1.75831607003720     
   7.66670404461712        1.33727490011059        5.61110512213992     
   7.66294426076461        1.40478158879184        1.78278619932627     
   3.69975560760959        1.25672130322971        5.66132450023856     
   4.13035832389911        5.09014803712833        3.61041343608445     
  0.213840330811088        5.04814039765818        7.56424140580711     
   7.52067056367946        5.59410981277960        3.69352641872950     
   3.85350494879647        5.58179323397968        7.51595655705526     
   5.79715582755859        5.12998706663064        1.38028312889897     
   1.84092509850872        4.81434694449922        5.42786233225360     
   1.85421801887278        5.50099282573577        1.70645357905077     
   5.65194833929128        5.59276945376455        5.65072663356511     
   7.69246892355265        1.21060278062935        3.69727768359647     
   3.56264858094370       0.978505423153666        7.58316382484331     
   3.81872237896241        1.56347785492255        3.73996124538964     
   7.56199330061976        1.49463320712926        7.59226498510533     
   1.79203347868630       0.996470927572423        1.70879468791795     
   5.60583140797745       0.968226834525072        5.74240027632832     
   5.66176887592930        1.48917751545407        1.77554559139053     
   1.66406148673982        1.39821581308175        5.54005272215214     
   7.44382138596564        7.27791131266249        1.63478827329634     
   3.39175752927093        7.23741010627835        5.44222527578166     
   7.75089833629838        3.38515308950454        1.95269698441424     
   3.93126718017066        3.26456962448595        5.96387924354327     
   3.65511030915525        3.35899420926703        1.68370521925287     
   7.29385437328002        3.33011846246289        5.39289434599916     
  2.495768607065842E-002   7.14449847921972        5.69373135416788     
   3.89056082787612        7.14854205972672        2.05597089876472     
==================================================
     Total energy (eV)
--------------------------------------------------
  -277.550591041254     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.534913371913080       0.594445904338221       -1.32989373172427     
 -0.576355265094048      -0.312830315035200      -0.581690936556611     
 -0.196473687897253       5.956379494620080E-002  0.324027824908370     
  0.525488101878698      -8.879462971572419E-002 -0.131511807675741     
  0.896176998387687      -0.164439953284936       0.170418213574478     
 -0.537740044267962       0.294032107496352      -0.380591214904094     
 -1.720910839417706E-002  0.351611377029762      -0.308673053364099     
  0.196316950187147       0.362352339026298       -1.01613747021245     
  -1.53808104830345      -0.211585791704417       0.647895280498360     
 -0.579627975950226        1.57686558545574       0.692821159645947     
 -1.044327941154053E-003 -0.792461748686545       0.701621731462426     
   1.26816810501310       -1.98842456325604      -0.505592361686015     
   1.98906130678213        3.86081702556991       0.548318613509214     
  -2.09531737801455      -0.345884535220825        1.43021822122434     
 -0.473910183211413       -1.74666386757457      -0.587692025447890     
 -0.179853880605778       0.705442222700286      -0.500729164785164     
 -0.857751461316695       0.293540706108216       0.495067546310989     
 -0.523166117648700      -0.163689946904930       -1.82970607808715     
  0.638662136116677      -0.782021961360809       4.741566730277384E-002
  -1.03880698411687       5.726483700617385E-003  0.703076594173831     
  0.206593205517393      -7.967865808193811E-002  0.247509275210522     
 -0.748375337970101       0.407985116393908      -0.219128375679519     
  0.113153397729880      -0.283438839579201       0.616113852297571     
  0.918957084732208      -0.437960120591558        1.02738209309567     
 -9.571830307531962E-002 -0.276292429857473       0.129176987357461     
  0.317097752448335       0.111211985774280       0.832246469260710     
 -0.646932914383504      -0.528118246583951      -0.351903320161723     
  0.567746650568593       0.197087726155524       0.437728545028891     
  -1.06631505046970       0.271709809954011       0.201012580811614     
  0.825819665372667       0.380744187489243       0.269163160552690     
  4.194873716457555E-002 -0.268078630354001      -0.532929719330202     
   1.86907608760777       0.821392630108555      -3.135423244974395E-003
  0.298616336973194       0.904077592006899      -0.157844677863674     
 -8.195520872711314E-002 -0.235096886289291      -0.471549208434008     
  0.397475064137778      -0.193252590380866      -9.573536896470324E-002
  3.250187599716647E-002  9.005383258529983E-003 -0.105716720756324     
 -0.523442411329692       -1.38683347853724      -0.894155037400454     
  0.532226910680550      -0.833756767636908       0.429985780819707     
  0.162419518428349       3.669346521442084E-002  8.966473000746343E-003
  0.514205215072478      -0.120744320111845       4.385655473082634E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   4.07643523696726       -8.65760178627078        9.93283545390553     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -9.72319263147005        8.13107933763714      -0.973171692524869     
**************************************************
     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
--------------------------------------------------
  1.441020965120040E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.89576348994876       0.419273656425715      -5.852048536134636E-004
 -2.861314992610307E-012   7.86760347938989      -0.150645863174934     
  3.957916173250385E-012  3.426677006566014E-012   7.83226622924800     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.57003313258161        7.39969019709164        3.60747289636386     
   1.66356784462586        7.19148900818976      -0.112187832451688     
   5.49360569026705        3.48400142934626        3.66569700585378     
   1.69565228288637        3.15787704483893        7.71580246133642     
   1.72802701873554        3.19264536624638        3.91157622778130     
   5.62790117112736        3.67332687517657        7.68794814638269     
   1.65453127980751        7.24014496214519        3.85800860868989     
   5.55694644383584        7.35150680174701        7.68843396409725     
   3.45223797840513        5.35334160055917        1.77731354958691     
   7.47161495462439        5.60730898608677        5.67874081339076     
   7.49904875288449        5.43424027455777        1.94752198596121     
   3.54890198676417        5.23672698765281        5.73146431195878     
   3.69835105300894        1.39723857214962        1.83606937830504     
   7.48134849534874        1.63503184064861        5.88616421730872     
   7.58240268206321        1.52058486017703        1.94341406960462     
   3.56604052416108        1.28416303561979        5.77711645493893     
   3.79488071277247        5.41495106698492        3.85587575274024     
   7.69263637836954        5.14536852218190      -3.896903308720373E-002
   7.14687800281079        5.73498001613195        3.83550784770421     
   3.46283208437172        5.12266650626936        7.63849272822202     
   5.55514309782252        5.27880941295936        1.57061201879748     
   1.52137693137003        5.00800321950637        5.64756050930673     
   1.46924939051568        5.29597980032065        2.19074812086334     
   5.52614145024689        5.57616142385749        5.99739195250854     
   7.68885841420262        1.36268978634190        3.82453108904472     
   3.81794489033571        1.69400535274621        7.71134666088756     
   3.50858038295440       0.921649806879497        3.86638185297303     
   7.59473366073324        1.99384216694334      -8.730116443248403E-003
   1.71273406692170        1.16712189318316        1.89978929689308     
   5.57541132458825        1.17316311288437        5.87582917440975     
   5.67287914927084        1.57865322168775        1.91694569981201     
   1.49306827535445        1.50141347695765        5.79632260384603     
   7.34851047496964        7.45004584793045        1.58185631477856     
   3.31429645875062        7.22288978688266        6.06067359310590     
   7.57986567783117        3.48794475937275        2.07884424830040     
   3.84021305696054        3.27177110983231        5.44423264293962     
   3.61910760561568        3.46540298614324        2.13849463313546     
   7.05407502283009        3.57114481353787        5.58944090240531     
   7.85979839461649        7.59905348310173        5.82900596954440     
   3.89510135838417        7.31334542702489        1.29337646252408     
==================================================
     Total energy (eV)
--------------------------------------------------
  -277.120642939313     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.574386933036909       0.608529542218054      -1.436504851386478E-002
 -0.681332592637317      -0.244307643984538       0.376419075108884     
  0.689086740223008       0.147374138541018       0.161612120497583     
 -0.287639929397369       0.246483919441617       0.305678852199598     
 -0.403225032868647      -0.205369579351543      -0.585167945949219     
 -2.650908001504340E-002  -1.13493859794809      -0.299219339018015     
 -0.164438196644982      -0.466462932669072       0.118402459863762     
   1.17186489261188       0.290568373632482       -1.20085910216021     
   1.88273960202213       0.103642464457042       0.848548785850886     
 -0.106722645348142       -1.45050358211622        2.59778963887223     
 -0.415598230913845       0.634768789245275       -2.43659678643875     
  0.270183608927948       0.908095132067947       0.209259221164898     
 -0.687796008900033      -3.143698147456529E-002  7.972192429651880E-002
 -0.656780046081842       0.385013743327434      -0.859331036400869     
  0.239116877399543        1.08137722926862       -1.16383768087072     
   1.05741290280696       0.803540736060050        1.32514087620268     
 -0.208284157266861        1.03917441160969       -1.43939195370848     
  0.181791817784889       0.939120638316405      -0.418938694096241     
  0.550154247902980      -0.493166193982667      -0.582138906206068     
 -0.859118032181029      -0.688022414137915       0.950297190880276     
 -0.563196040205616       0.505090964437883       0.862544269739016     
  0.783183737558907      -0.356579426142323      -0.476511086517432     
   1.39871595385046       0.140865753520297      -8.700601997684847E-002
 -0.281263365960675       0.487226964394056      -0.254579727447431     
 -0.526937055747785      -8.578940143345766E-002   1.34376122470720     
 -0.653070763586217       5.013728794112603E-002  0.303087321446592     
  0.279000250040818       0.622825323925442      -0.717019498526745     
 -2.404723386547423E-002 -0.911290497533158      -0.599822998285259     
 -3.060673299787237E-002 -0.136538959411086      -0.370472758118558     
 -0.124373944608615      -0.338701745413417      -0.646772112624850     
 -0.970485319750586       0.101233698383646       0.381909855173296     
   1.45903808986040       0.413654485374005       0.133250219933640     
  0.467010488444776      -0.464121700681848       1.736377857450733E-002
  0.192051867339744       0.139527436996516      -0.950837718157177     
  0.528033505247203       0.331389621687977       0.888025625398394     
 -0.690174616174626      -0.234540584487515       0.292311238056640     
 -0.979314249373183       -1.68305273409113      -0.407476968953691     
   1.01231686391292      -6.145397767528041E-002 -0.197404302675361     
 -0.141152800786933       -1.03073515140322       0.477575138920436     
  -2.11356828350836       3.876543586584008E-002   2.04881580579152     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.56636437278295       -22.5703435774550        9.87719415011711     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -40.4655323787921        13.1625913172161       -6.94141679109332     
**************************************************
     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
--------------------------------------------------
  1.441020965120040E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.90335445833572      -0.131578459655676       0.204303965704349     
 -2.592539718321613E-012   7.80884381037179       4.241299345801958E-002
  4.072190839544906E-012  3.471034146391277E-012   7.91807544156515     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.50881432576293        7.14832602454201        3.90830229010874     
   1.50773122706410        6.96310110441358       0.107649383519323     
   5.69441804414977        3.17683886486045        4.10191626720311     
   1.38686157808059        3.12595954031504       0.338831725472959     
   1.51293827604494        2.82485635439378        4.18978623083308     
   5.40431737454591        3.02753376707346        7.95099549857065     
   1.58830817218500        6.76354450059446        4.11477008727239     
   5.53936508940759        6.97720435295315        7.90009639990815     
   3.63465883375094        5.03882390212424        1.97842895538971     
   7.54915060951417        4.87870695882944        6.07575025702250     
   7.57163665964775        5.02506896650415        2.25044140826866     
   3.62714034066460        5.04072939015899        6.07168860127745     
   3.42049998815693        1.10493673730213        2.09866253628275     
   7.55004756601167       0.989781713104311        6.10809090194433     
   7.30798608573618        1.16424518305317        2.06265962178688     
   3.54176396684153        1.15598030882570        6.11394470957023     
   3.68863739469933        5.03533141491408        4.13781459286609     
   7.46761758205050        4.61851929955834        8.09599282441691     
   7.44125315269324        5.20629989674197        4.17656798221324     
   3.80051665605317        5.02980586185442        7.95480368449593     
   5.49933155735274        4.65619908635083        1.95316431841024     
   1.60785335210356        4.77628388504973        5.93950528959315     
   1.58651739255447        5.47437058351005        2.00501826130314     
   5.59038263558354        5.23565627697640        6.09803251090044     
  1.975158304583752E-002  0.943610426959001        3.91057501193984     
   3.68811901540043        1.23321731017861       0.156135646875309     
   3.05269413052622       0.821051290400358        4.03739485746332     
   7.35066131363494        1.25694529685132        8.07042957261458     
   1.48176780147787       0.924185417654515        1.68218162348554     
   5.60746699231047        1.04529350400240        5.66224160339070     
   5.44145339382839        1.40498880997504        2.46080303422461     
   1.56254356268923        1.25002321790602        6.24830876860336     
   7.09954204381532        7.05589393588486        2.01094720257522     
   3.32392450075528        7.03501798252941        6.34763867556092     
   7.80482446845421        3.01694365879083        2.56156323988182     
   3.74455838881492        3.07616695193415        5.88382613536588     
   3.14585591948183        3.20115510005048        2.13880185821996     
   7.46177710291560        2.98389406818768        5.78183894319101     
   7.83467017616962        6.84369087039122        6.29573120344166     
   4.05576047106498        6.99713568186127        1.93281004183898     
==================================================
     Total energy (eV)
--------------------------------------------------
  -277.081856855548     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -3.585203055259059E-002 -0.872605584518903       0.798560304672965     
  8.080612816788882E-002  0.276870958257815      -0.522366393681249     
 -0.907295780717204       0.317830755446400       5.919382131938419E-002
  0.737888134933493      -0.203907185877694      -0.951041529486804     
   1.31127883880878       0.682913366995359      -0.421114003878362     
  0.494395188845099       0.467018898647286       9.988404420883518E-002
  0.183499110295883       0.384008073066286       0.189950021545337     
  9.354899330678965E-002 -0.239378877049240       5.660457757336943E-002
 -0.881769342197726       0.611014775111917        1.96440356794648     
  1.139644105350845E-002   1.10705373826773        1.79686830842404     
  -1.98846189927325      -0.390958962597456       -1.55742610308269     
 -0.934926817376790       3.089672616768774E-002  -1.49553080397810     
  0.461689560412433       0.619052637835453      -0.207291811630753     
  7.742907216095314E-002  0.209615858270560       -1.20031835985433     
   3.11655439112676       -1.36779687834590        2.43250629520352     
 -0.594697927804293      -0.835545481027816       -1.37122292099392     
 -8.581982388952554E-003  0.779624376595696       -1.41454386693331     
  0.359308135020302       0.426054314095809       0.150709291395626     
 -0.234012908779242       0.145969877086110      -0.601577348292034     
 -0.704620258740269      -0.501842495406980        1.17811207488266     
   1.35345053386704      -6.386740060656033E-002  0.669157641781997     
  0.328559665522878       0.136674362510824       0.245723787224282     
  0.725481645694209      -0.337319895667732      -9.100234562008272E-002
  0.214972587408833      -0.142769002057850      -0.194167542390265     
  -1.33977760203929      -0.227648796363859       0.232867482950639     
  0.760490522104953       0.320555376947752      -0.312061043992816     
   1.39740710149783       0.769998975935225       9.247633251163251E-002
  -1.04334245235361       0.468386606494303      -0.477721900038563     
 -0.101736127458148       0.235548761806212       0.192075551668718     
 -0.733443017662552      -0.390557668448321       0.882089640715633     
 -0.868526736738597       0.349361655953243      -0.438902726855544     
  0.454081055250435       0.644498653367660       0.497557895557592     
  0.166065945291377       -1.16598923460740      -0.519248275612486     
  0.514979949861199      -0.676491028459361      -0.510304645632575     
 -0.444781207704054       0.781695994693701      -0.691489843258626     
  0.365300970074152      -6.398113053653066E-002  0.195921605025474     
 -0.105579879128882       -1.58241751934072      -2.127663783773217E-003
 -0.661358549764019      -0.695148088170158       0.510504743813974     
 -0.552765661401065       4.267660630096874E-002  0.506398058299825     
  -1.06471566835713      -4.974193494807716E-002  0.224301194983603     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -17.3015768671421       -3.34863681883222       -8.22313909947681     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   19.5384012979029       -4.06446109334944       -18.9330030767635     
**************************************************
     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
--------------------------------------------------
  1.441020965120040E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.90288415550533      -0.156758170123739       0.206502796861319     
 -2.599721941755419E-012   7.80088526791423       4.065054135025933E-002
  4.079734501881181E-012  3.467525949655099E-012   7.91628290924547     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.50582444969661        7.12961132200555        3.91758642853175     
   1.51517026854743        6.95479555035510       0.106392366041246     
   5.68680367605219        3.16343579845818        4.10388434503700     
   1.38575300255097        3.12624619384119       0.339794982039710     
   1.51966848176994        2.82150601948756        4.17912707415906     
   5.40344376408783        3.00641886810946        7.95671448257162     
   1.58374617185094        6.75323031401262        4.11482478700181     
   5.52815423326125        6.96447131891290        7.89377395622783     
   3.63148356594957        5.03128204605638        1.97975838324392     
   7.53663685161478        4.85551020290298        6.08031659266234     
   7.53881662677780        4.98919721508246        2.23509568965989     
   3.63337860193503        5.02855970525145        6.06768375796250     
   3.42361997550159        1.08899259860746        2.09715040053308     
   7.55951620724196       0.968307683774643        6.10942293896902     
   7.30013098473614        1.13511215884872        2.05612438013552     
   3.53954096363510        1.13249957167827        6.12179044491820     
   3.69964080105698        5.02987374045319        4.12893161828612     
   7.48129215329962        4.62027595875172        8.09250108465154     
   7.42015683269200        5.17034992369670        4.21507321018845     
   3.83650577313709        4.99871215432450        7.92579545471060     
   5.51236135348429        4.62357619665578        1.95896628810891     
   1.57238376449763        4.72733186567616        5.97465149152041     
   1.58192124979196        5.48862491124063        2.01926968807130     
   5.59734409318409        5.21723038090999        6.10994869794617     
   7.88990056686003       0.783388642443735        4.10250845675254     
   3.66847634359513        1.21199702942141       0.166628372493530     
   3.07217936099722       0.807422852209169        4.01530381873578     
   7.36299693770890        1.19716576345989        8.03911173500554     
   1.52686172646259       0.882229858662715        1.68677542475113     
   5.60032728737650        1.00865173546581        5.63565642228046     
   5.40635837913003        1.39592509905383        2.49581421879997     
   1.52779492431599        1.30101377047607        6.29169306163045     
   7.09792132447512        7.00047281434365        1.98554396462628     
   3.35915255189451        7.00415351196358        6.31003792975807     
   7.85221829860347        2.99060221475728        2.61342742322668     
   3.70106374499191        3.07268495683902        5.87908809172901     
   3.14152176450209        3.19445724694641        2.11957954603729     
   7.45288464850601        2.95176646486207        5.79252877357669     
   7.83823293892077        6.85641262830771        6.29198905891013     
   4.05007309030437        6.98219238881467        2.00362455501045     
==================================================
     Total energy (eV)
--------------------------------------------------
  -276.968348347316     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.111254289598999      -0.862766995167588       0.811456645062069     
  4.027756321363966E-003  0.212340647677201      -0.564899398629783     
 -0.846531482871578       0.196150743883612       0.124843330916957     
  0.693878248242817      -0.265341179914216      -0.942945249032757     
   1.34210573772152       0.575877258260780      -0.168510214123676     
  0.462405445037110       0.333534911762626       6.403285944499350E-002
  0.165114078923320       0.425570991113569       9.034743969082934E-002
  0.117967828575541      -0.185637701663351       0.176204505591246     
 -0.758497987437544       0.514314157449878        1.83051177197910     
  0.173113932701300       0.995528455161652        2.00606454988077     
  -1.28224300896994      -0.228250314792559      -0.859345897415365     
  -1.08243560197890      -0.212165752734831       -1.84503393566921     
  0.534874696380528       0.673550407360963      -6.490065601697111E-002
 -0.518358739704745       0.455669718375894       -1.55011703864271     
   2.89527816117738       -1.33345531654847        2.69333427154918     
 -0.616219834708513      -0.318076173009656       -1.79109324143029     
 -0.137101536167777       0.699429700194652       -1.28552526310918     
  0.245617880989213       0.252423084465464       0.332583070273529     
 -0.117109381894192       0.233054834042128       -1.53392704274110     
 -0.831572278783218      -0.350008853437089        1.88517058640891     
   1.08316300048521      -5.016632715824922E-002  0.625037206513134     
  0.808200439386358       0.442323486952431       0.126766912179887     
  0.499258812006167      -0.510061171001075      -0.179299495510255     
  2.763982473092818E-002 -0.132109688923431      -0.231832068645117     
  -1.03212986814857      -0.226688022882280       0.346725349483412     
  0.991905308367501       0.251662397874156      -0.435246147155493     
   1.06996791049134       0.780601128128814       0.551827217807309     
  -1.21848037549656       0.621273112415750       6.226579311504583E-002
 -0.577114706402369       0.386545124205888       0.241830817826055     
 -0.580828012442792      -0.244038578961601        1.13431424872792     
 -0.343359988420749       0.311222746375128      -0.705800423684713     
   1.17264753056172       0.408366337253486       0.283228857953611     
  7.218328210597744E-002 -0.696443658291329      -0.443398041013581     
  0.164808642073589      -0.283225428991023      -0.295504938041024     
 -0.946905700779742       0.552417775061141       -1.31492106529619     
  0.550216150040273      -0.565048050961170       0.213603890523055     
 -8.122120066330742E-002  -1.61992051025593       3.119357701537217E-002
 -0.748288723686453      -0.458968020122481       0.449855439046761     
 -0.498658880782998      -0.681942013203758       0.491501098341591     
 -0.968294421016525      -9.667783529361171E-002 -0.366204679071314     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -18.2577988566583       -4.31987968710080       6.002753923428852E-002
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   21.0753842337650       -3.85533478515496       -18.3068113397413     
**************************************************
     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
--------------------------------------------------
  1.441020965120040E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.90169142534301      -0.179802247726976       0.207504178713318     
 -2.600463896787620E-012   7.79382880942683       3.874481081553714E-002
  4.080896847464185E-012  3.477227851223561E-012   7.91601171140325     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.50138829191001        7.11197993721536        3.92743109722821     
   1.52400981755345        6.94782454603364       0.102842482961682     
   5.67688269887309        3.15299484556530        4.10578461297711     
   1.38613177416684        3.12598344653344       0.338963175703741     
   1.52985719791503        2.81961657893320        4.16884229816263     
   5.40497787040266        2.99003183713366        7.96074897818803     
   1.58022487311338        6.74608231477402        4.11825394087434     
   5.51785923404862        6.95208584839650        7.88935418694931     
   3.62626060221062        5.02733250343410        1.98483897366932     
   7.52338770404288        4.83577677080681        6.08907997521555     
   7.50269415400287        4.95427556714751        2.21610764166835     
   3.63865356177764        5.01864751398927        6.05985906595942     
   3.42729736875751        1.07616128088155        2.09426723067162     
   7.56609921631561       0.951506903165653        6.10806992223902     
   7.29824921018865        1.10563970344486        2.05468107130159     
   3.53450453478383        1.10889776094217        6.12835206685362     
   3.71116738634020        5.03730091593449        4.09664084558610     
   7.49740928922928        4.62877077988538        8.09564463342875     
   7.39750807771628        5.14409993403051        4.23132892950217     
   3.86103511130624        4.96578864239523        7.92530395080170     
   5.53690484073489        4.58765632404420        1.97406371162214     
   1.54753772969416        4.68763886306971        6.01019470290791     
   1.58664668377969        5.49421632486077        2.03226073266679     
   5.60304804307746        5.19545524400177        6.11787029265617     
   7.84364676070238       0.757265136210382        4.09254515353100     
   3.66047302937034        1.19534986021399       0.166618348377398     
   3.11291428633932       0.805390693019442        4.00214871124816     
   7.35896248163546        1.14770976894044        8.00937019115853     
   1.56480593696136       0.846111313598165        1.69367672885603     
   5.57861442846095       0.971591978843232        5.62863382185409     
   5.36745004328459        1.38976162750347        2.51942898539095     
   1.51115494789994        1.36074135409431        6.34113074066694     
   7.09593480519254        6.93259645517263        1.94991948871731     
   3.39740563222235        6.96800627169765        6.26656641781777     
   7.88216391159277        2.97798853680196        2.64395276679978     
   3.66873269758615        3.06490010748117        5.87758378360124     
   3.13615653873920        3.16702926332186        2.10197279371865     
   7.43390250798638        2.91756554437065        5.80992868858531     
   7.83445452922327        6.86339552266310        6.29442885851809     
   4.02828482158619        6.96313999170739        2.06999626756448     
==================================================
     Total energy (eV)
--------------------------------------------------
  -276.953334516962     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.244527568443668      -0.848999968860752       0.829360433144638     
 -7.025881582578689E-002  8.892892128015310E-002 -0.610990827721742     
 -0.805308152873969       6.924248227982353E-002  0.241490765169367     
  0.661810564512882      -0.249002421749956      -0.935182013472882     
   1.32329018868756       0.512100506777245       9.389954677416064E-002
  0.403616338801832       0.222552167343221      -1.226074157899277E-002
  0.193965929409664       0.464364464387128      -4.255449863068657E-004
  0.125214218330311      -0.147711469432895       0.201943972550346     
 -0.526729316615413       7.479282930751766E-002   1.78171107695258     
  0.417000154947559       0.795770970558818        1.86359163928396     
 -0.420786151155591      -3.314643481750802E-002 -0.309676626983932     
  -1.10817232275232      -0.616808094522861       -1.76401815089332     
  0.596452259471330       0.684744641964417      -2.975109193737358E-003
 -0.971894827424532       0.699653780746791       -1.66055146402755     
   2.52351292406702       -1.32698564703375        2.63636400734408     
 -0.509882359952646       0.141066247968703       -2.07386845855052     
 -0.231150320641809       0.531552254686415      -0.810989253231377     
  0.127319294813116       8.511949106830105E-002  0.448835565564193     
 -1.314011444301715E-002  0.279932013055686       -1.89085997351440     
 -0.945412258802062      -0.178912107679273        1.73430068387419     
  0.436278013778795      -9.735041712054585E-003  0.526915372507621     
   1.14714181589879       0.689359482728136      -3.452458447642456E-002
  0.256189346460668      -0.614141959190004      -0.273253291219009     
 -0.275792609327505      -9.527260091686732E-002 -0.235453688204925     
 -0.679231615943174      -0.211599618915045       0.359815319600901     
   1.11013065187186       0.120476447774223      -0.437894348638122     
  0.573375869146381       0.687380102581611       0.961330431966936     
  -1.34389292093282       0.691642537481803       0.680906523565912     
 -0.970502601872831       0.490843419487747       0.337838254416931     
 -0.333142372421503      -0.116241658656924        1.24868452558255     
  0.282925167435078       0.234306293148499      -0.951155889038728     
   1.49359193565774       7.694852045980763E-002 -9.644266388530246E-003
  3.918982682278818E-002 -0.132160596980508      -0.289594285574589     
 -0.184686874781039       0.121360616971017      -5.225578186933333E-002
  -1.30587799308471       0.291780798599733       -1.71614037809515     
  0.674509235321037      -0.745787104940119       0.174685597296522     
  2.824966809660599E-002  -1.27940010200750       6.508994828789830E-002
 -0.760388670331584      -8.892132006226301E-002  0.341890157880268     
 -0.380296581092077       -1.27898251477012       0.436178311668440     
 -0.819175450828631      -7.626101686562904E-002 -0.891192243205179     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -20.6005053161842       -5.19398741294802        3.19692739003071     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   21.6311152530607       -3.49561269810436       -17.1872544271143     
**************************************************
     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
--------------------------------------------------
  1.483266046309811E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.89963169007567      -0.201102785066688       0.204182751056984     
 -2.595597635556690E-012   7.78813464090612       3.700656262480543E-002
  4.082275565248889E-012  3.475737925305133E-012   7.91658163945806     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.49688428520674        7.09403678505967        3.93723174800534     
   1.53249836594451        6.94185434268161       9.684440157359438E-002
   5.66307160396178        3.14431218753123        4.10487708218153     
   1.38887794497144        3.12481449521606       0.336453914521167     
   1.54275420061992        2.82018454217690        4.15903112745135     
   5.40659566831460        2.97652240540985        7.96205186113019     
   1.57726844396224        6.74303187710377        4.12121865110327     
   5.50708353166258        6.94012285993634        7.88495840014551     
   3.61990200631002        5.02607332106747        1.99289703230834     
   7.51178809862369        4.82126898650013        6.09896946117260     
   7.46420750217738        4.92167178543048        2.19242487224829     
   3.64184374217207        5.00990721536319        6.04764955403100     
   3.43261020161544        1.06625035918230        2.09155725430550     
   7.56764219726410       0.939053492475333        6.09855667917445     
   7.30163218951737        1.07661835493790        2.05606312012831     
   3.52724617816339        1.08689936894955        6.12917721197859     
   3.71891688880818        5.05527385323080        4.04868612365254     
   7.51371766033182        4.64334421642494        8.10118063288091     
   7.37783081325606        5.12616698755385        4.21838010758391     
   3.87027939026925        4.93029030187788        7.94884274976644     
   5.56503272924763        4.55271555907878        1.99517118954434     
   1.53829304107417        4.65549093236606        6.04374901052714     
   1.59776343462599        5.48722634919223        2.03902248046319     
   5.60264239057145        5.17108331296615        6.12015594440377     
   7.78897983382274       0.732891412455218        4.08417930294698     
   3.67073018815234        1.18546747780392       0.155757961261737     
   3.16207210352869       0.810542559235135        4.00499099851760     
   7.33823801990817        1.11277318446839        7.98916877884290     
   1.59152661114415       0.818133963416587        1.70349046903147     
   5.54607037858959       0.935538285955012        5.63646979115569     
   5.33120389555167        1.38998050842031        2.52485746688089     
   1.51618237563854        1.41898799422564        6.38531014403657     
   7.09431833168954        6.86185897276870        1.90671347190775     
   3.43339791853174        6.93286799314117        6.22187274576950     
   7.88963251475813        2.97649389592699        2.64690892450233     
   3.64366782157897        3.05215447436480        5.88292487380204     
   3.13230898821652        3.12566529128355        2.08747722602966     
   7.40136436837542        2.88229211000044        5.82723470615343     
   7.82704834277460        6.85211939210634        6.30067198900089     
   3.99544937956797        6.94375862136867        2.12226122664396     
==================================================
     Total energy (eV)
--------------------------------------------------
  -277.085960927172     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.321863886857101      -0.801606946042174       0.782257446326073     
 -0.121246912257744      -1.290474456037226E-002 -0.597418020125572     
 -0.774728783299250      -5.792279218875179E-002  0.367978970159084     
  0.652095356143430      -0.188030202610399      -0.890716334457512     
   1.17445073598228       0.480173776072926       0.250515807659555     
  0.346624091331215       0.135060517229941      -9.065530696170560E-002
  0.221450948957445       0.472811167078492      -9.609985713665155E-002
  0.136131763714341      -0.104995455023391       0.177084917962917     
 -0.490102698803957      -0.455829379484474        1.69498677072444     
  0.651858802375942       0.555888100160608        1.34628363030840     
  0.611448455798099       0.178000200885099       0.132772292983728     
  -1.13601973937098       -1.14186549715387       -1.27779667960492     
  0.588073349090006       0.746263411579778       5.903737607466964E-002
  -1.13946482123471       0.746187490655428       -1.37848987258794     
   2.17946666985910       -1.27066967314796        2.34948820509569     
 -0.362307506176087       0.519681698285043       -2.20474526838095     
 -0.269005573300061       0.275633695709435      -0.139574039566472     
  3.507928218917829E-002 -0.105563410894409       0.385884632503292     
  7.357704400739604E-002  0.254578046780822       -1.56191367139456     
 -0.975316303987277       2.824631283289844E-002  0.977195708329081     
 -0.369682158838412      -2.130626365956222E-002  0.362882720521292     
   1.15443100116110       0.876263246012610      -0.242173905524502     
  5.829789236344850E-002 -0.647890463069912      -0.332490852262315     
 -0.444417974636305      -5.088004649026065E-002 -0.218829684704519     
 -0.325885788068191      -0.173435396225012       0.250612391172878     
   1.07238516213175      -6.339795370861347E-002 -0.185362859922392     
  7.745908648749336E-002  0.591142363653024        1.06378011101498     
  -1.31581512359506       0.709771157493282        1.08888468049930     
  -1.41392450506711       0.499420552968166       0.372140170037157     
 -1.612890842761845E-002 -2.414532921073257E-002   1.23630504282634     
   1.00832545489473       9.302000330048091E-002  -1.10273921623790     
   1.24619055363514      -0.369367982178915      -0.356736445947024     
  3.091325218883681E-003  0.365317643000685      -8.832666318910846E-002
 -0.482283857402699       0.441897017688171       0.183087438962223     
  -1.43368258036316       1.444388131999678E-002  -1.79871546985004     
  0.785531258651532      -0.623410972390918       7.190907838765558E-002
  0.159665711020476      -0.687098509184065       0.129491031138472     
 -0.657843889414778       0.323211303761908       0.228395736624443     
 -0.245530098866841       -1.41898026203751       0.328510839242018     
 -0.582929179794034      -8.769620817963344E-002  -1.27093542353252     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -21.3017257655999       -4.76558866677659      -0.178800608952664     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   21.9878751052172       -2.50897892361962       -14.7152476697255     
**************************************************
     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
--------------------------------------------------
  1.483266046309811E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.89711916232390      -0.219770768309867       0.198542308481760     
 -2.595856004341595E-012   7.78301495463865       3.392842076970424E-002
  4.090691529685094E-012  3.463713200060467E-012   7.91649531978854     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.49239168616467        7.07550345252289        3.94424107209293     
   1.54125624227835        6.93681206401677       8.882055762914369E-002
   5.64821243384531        3.13681454210122        4.10166434406370     
   1.39363957396837        3.12431862119738       0.330306226434435     
   1.55899702799751        2.82418041552042        4.14994723409334     
   5.40959482538933        2.96585601732213        7.96015701859509     
   1.57345946095900        6.74174941444502        4.12158596693699     
   5.49650317643300        6.93178362802981        7.87724091288461     
   3.61357837112805        5.02558443777701        2.00355201369171     
   7.50187304869589        4.81163226237575        6.10864810326307     
   7.42594899273560        4.89234870687286        2.16586494636075     
   3.64244380535413        5.00034047564596        6.02930239334259     
   3.43956445367659        1.05725922775472        2.08831450542064     
   7.56437084160245       0.930834112211610        6.08213386253808     
   7.30848650193705        1.04610100663002        2.06089583548442     
   3.51879722558613        1.06759937200107        6.12413367639033     
   3.72152072085918        5.07973587360094        3.99562290067781     
   7.53004899835898        4.66657199220517        8.10781822015828     
   7.36009550419108        5.11737874999888        4.18100357578472     
   3.86580576073779        4.89604738342136        7.98204087295159     
   5.58319629954946        4.51782926776248        2.01635564178052     
   1.54486661103909        4.63603742730698        6.07315142037974     
   1.61147572502692        5.47187196260820        2.03978387582368     
   5.59428959602598        5.14693127152977        6.11847579067609     
   7.73017936706506       0.707645761304928        4.07836229041138     
   3.69566494207056        1.17829269319255       0.142677398435322     
   3.21125289484423       0.824813869453975        4.02291172927414     
   7.30071814213576        1.09027970627476        7.98083018607847     
   1.60076958491052       0.796699465654999        1.71371004193948     
   5.51051238903815       0.903222809765904        5.66367875915880     
   5.30962015928650        1.39313233823615        2.50890443931030     
   1.54359216738280        1.47059720075053        6.42069731415062     
   7.09043323383306        6.79403885024077        1.85970735361762     
   3.46227633719162        6.90147959731081        6.17646354865482     
   7.87609311103525        2.98279726873193        2.62132509623845     
   3.63016624051102        3.03523109435283        5.88905235625008     
   3.13092255424921        3.07474608312738        2.07072403582554     
   7.35682937338609        2.85280868192200        5.84431271778375     
   7.81493698047714        6.82352104753357        6.30680809869883     
   3.95507739629646        6.92244874591740        2.14793651343861     
==================================================
     Total energy (eV)
--------------------------------------------------
  -277.289279780885     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.314967638219029      -0.793902958715998       0.591506465007043     
 -0.166863896923050      -0.169670497694220      -0.474090683120663     
 -0.746953898737108      -0.127394131518544       0.394217235772515     
  0.653152755884523      -3.145108321138925E-002 -0.707568545449274     
  0.875377590107725       0.511090724294545       0.192756822106862     
  0.313829945840290       0.154195256095417      -0.101327563787907     
  0.188180488429050       0.413917682807535      -0.247452505657852     
  0.172664099893928      -0.112900262874418       0.224836713897085     
 -0.636435080527439       -1.03998898246013        1.28076401628336     
  0.812998262270803       0.302124110000614       0.690682448107094     
   1.54157673327494       0.338480788711233       0.447890654066348     
  -1.22963825831141       -1.59073567029304      -0.657107675600472     
  0.341427058318574       0.727940768996392       8.992022104056654E-002
  -1.11360645219014       0.506831773249302      -0.720901258067716     
   1.87917131418797       -1.06081686685691        1.77697603203913     
 -0.120247096597927       0.844462341077654       -1.99796655649633     
 -0.303750850271343      -1.702591146408459E-002  0.390351432691967     
 -3.302137450557580E-002 -0.339790285866649       0.180435196223044     
  0.134300647656717       0.187478069345447      -0.873830147780911     
 -0.978101903973581       0.223709851279670       0.337362216001148     
 -0.917704854698643      -0.157878031451806       0.186700195237933     
  0.818894857804537       0.995323679036044      -0.459977964537820     
 -0.142887816611397      -0.570652326201039      -0.345927019934661     
 -0.299958267373429      -2.597613527819284E-002 -0.193712879049177     
  2.038121781379360E-002 -9.914348618236504E-002 -0.173805806987484     
  0.831715838814738      -0.289885195741122      -2.229048065661756E-002
 -0.305523590178813       0.491345682532898       0.880668552623743     
  -1.02994750635911       0.697471200996870        1.48928588817464     
  -1.75571809548489       0.485422120177150       0.355463761520882     
  0.146073098475708       6.962309316731931E-002   1.13878638228807     
   1.80790616354534      -5.635042085714192E-003  -1.01826172180258     
  0.643786648965998      -0.917522071129569      -0.775264678865027     
 -0.115259881500089       0.618905797999327       4.906696233905429E-002
 -0.690699982269087       0.506826533320613       0.357094358596526     
  -1.23431546619284      -0.185916069237760       -1.48345370101799     
  0.893355500050829      -0.210404178018109      -4.742486865934227E-002
  0.186626109013609      -0.425748154522526       0.268960484119153     
 -0.441446788843948       0.596678054317089       0.138985281605387     
 -0.107205651458107       -1.00734549782710       0.179879268110780     
 -0.209166870600043       0.504715795687346       -1.34124445756167     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -21.0876074927537        6.17158465220949       -11.9462053495998     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   23.8931133215447       0.242018137003191       -11.0538373688807     
**************************************************
     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
--------------------------------------------------
  1.483266046309811E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.90118147456762       0.107419869971757       0.189249044425770     
 -2.727545676420901E-012   7.92877557038156       0.114756708688689     
  3.937146313120696E-012  3.521477184502138E-012   7.84859272633987     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.52877740551890        7.36365269140379        4.58316270386260     
   1.45118442575471        7.35303352354408       0.378189776062046     
   5.46920529312298        3.46398978235671        4.10485692047002     
   1.30543879814539        3.42680671481212       0.310655210023605     
   1.35948142896218        3.25886694468447        4.02804557280497     
   5.37903146753256        3.27181654331310       0.338665872960083     
   1.67933668430702        7.23667928859477        4.26530053800570     
   5.36895792671377        7.27663625698708       0.372014513369313     
   3.41536234786834        5.21683217261301        2.24443716811882     
   7.28541402392319        5.39402865043069        6.29982452765082     
   7.27683601115230        5.43546357091087        2.38243265931205     
   3.35811135821646        5.38600305465177        6.19252884896243     
   3.44576403734854        1.26583133966121        2.23919244903481     
   7.37051324614470        1.42776256764768        6.28489082440627     
   7.34176163380041        1.45104778689485        2.29287520010763     
   3.48749595295078        1.46217352797232        6.07485887826495     
   3.60763921787857        5.58246183176349        4.23686424630257     
   7.69527606289536        5.37963724040536       0.370909739121703     
   6.98405212967270        5.45142057462192        4.43642676371589     
   3.22012402402216        5.17789067337275       0.283098021062631     
   5.31531630563412        5.22472909397958        2.14925500156176     
   1.46053100705648        5.48756842437514        5.88134415636966     
   1.42324627226779        5.22861203452059        2.38164596678617     
   5.29883108124858        5.23929600290096        6.39801358487625     
   7.00233063019986        1.46074741361958        4.24338424722994     
   3.64510036348351        1.42114217440054       0.292152282009019     
   3.55543479435231        1.21338741923351        4.20410281426106     
   7.68847889490113        1.39239702157570       0.298174437443476     
   1.46000430994476        1.08771272922348        2.19489470946288     
   5.46570989029395        1.49854502103816        6.42151155418144     
   5.34630061696134        1.46814339787622        2.05588294192758     
   1.40066177091591        1.25979877750460        5.64538538781292     
   7.19244582983368        7.42054278331588        2.29280447363681     
   3.48849581137914        7.37057693470023        6.40689011589953     
   7.42289551628097        3.38387949311717        2.31349216493650     
   3.42920152888273        3.43794569297430        5.76192938646644     
   3.20418160827914        3.24500375468091        2.50998914278446     
   7.41132448195038        3.36746649928685        6.45278285150106     
   7.28852879138288        7.36657667816078        6.27484704519284     
   3.48753673835137        7.26884098507723        2.09464813277247     
==================================================
     Total energy (eV)
--------------------------------------------------
  -277.595716642460     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.845443583896957       0.422052107594894      -0.927527920480332     
  0.221010051205672      -0.435037690173872      -0.213192310224391     
 -0.801709289574946      -0.286433808652262       0.590947585864560     
  0.623944677237719      -0.437363816460740      -0.148473605208238     
 -0.105539844297016       3.176972011342821E-002  0.805754863520219     
 -2.978996924316986E-002  0.411866348535303      -0.271613791004879     
 -0.453283561344720       0.364210316244443      -0.586129776811199     
 -0.113461538253457       0.333118192391163       0.269017691938192     
  -1.02085356879550        1.46817792640870       0.952367006877614     
   1.29377152387053      -0.351497175468000       0.909684666147184     
   1.08353962911667      -8.817323764433334E-002 -0.123653618868762     
  0.770134829104174      -0.892367325098955      -0.824678995119067     
 -0.459896235776851       0.971133558535870      -0.182830715500760     
  0.776051238314765       2.589724345613244E-002  -2.00528183126703     
 -0.113709284554119       -1.62647944390641       0.198555840143851     
  -1.12639489487407      -0.426042830439043        1.37630146963938     
  0.160303472550182       0.146326797409213      -0.356829020307332     
 -0.843848407570072       0.598176769544546       0.719766409343410     
  0.612925865716171      -0.629983532697073       -2.05397443664637     
 -0.249703688359320      -0.509275417732355       0.125181526453650     
  0.918204937300900      -0.384292240260663      -0.585653600964007     
  -1.09977944512638      -0.657643689473237       0.299602714010827     
 -0.447511640530513       0.535634477875046       0.280095570928890     
  0.785170007189051       0.215038205717702       0.738179727990274     
  0.418689825735128       0.281198097715685       0.312015483552532     
  -1.41203989038629       0.618725245091235      -0.780942325235511     
  0.462280508397555      -0.566809033375851       -1.11703147149550     
 -2.841614544394759E-002  9.659872961319613E-002  0.931294744796641     
 -0.339261893298217       0.407115853053695       0.406178787884808     
 -0.860934849201121      -0.218797783165016      -0.197439234280614     
   1.34721974779188       0.342373453639577       0.339494966935800     
  0.644129930343934       0.323159248121149       0.881918037599506     
 -6.177179174871245E-002 -0.642076508432773       0.152206067744537     
  3.382990432092212E-002  6.836898796508395E-002  6.546516214393512E-002
 -6.421368034129037E-003  0.809480861852393       0.102200698515774     
 -0.406287691447359      -0.634276232093792       0.610287687122794     
  0.690053672443420       0.137451725807243      -0.646438802072758     
  0.194176569616651       0.733623155870536      -0.404866156025140     
 -0.114465572879788       0.194595322642381       0.409298057986816     
 -0.100266864367240      -0.744254318764365      -3.590048968223090E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -23.3513384884234       -25.1108167202277       -7.10241753955981     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -10.8052371778085       -13.7932251315441       -11.9317948506806     
**************************************************
     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
--------------------------------------------------
  1.483266046309811E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.89593364581341       9.093147272734721E-002  0.195816304180679     
 -2.737472883040052E-012   7.92582864052615       0.109503215907026     
  3.939738323697970E-012  3.520547692960253E-012   7.84861468337458     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.51229769468690        7.35245057504790        4.58420718254113     
   1.45240863579252        7.34954701120910       0.370454770208426     
   5.45753207890237        3.46072417309119        4.10576694638183     
   1.29912993219626        3.42107198062602       0.302540354274573     
   1.35408802766846        3.24866548347652        4.02462578550912     
   5.37722545529354        3.26073308093553       0.339576989916989     
   1.68554811811827        7.23546583152386        4.23302189540490     
   5.36017871657973        7.27115297779108       0.377831151668574     
   3.39585598942239        5.20660899377316        2.22032070169211     
   7.25566891607381        5.37952538326975        6.32318629161172     
   7.29262398746118        5.43289375648717        2.38800639896873     
   3.35666907459541        5.36325457437402        6.20125807400699     
   3.43621635573352        1.24480071119204        2.23722525135081     
   7.36098016397589        1.41272032976590        6.28715350141750     
   7.34487279637069        1.43226813022868        2.29699189291389     
   3.48008074105350        1.46108230503993        6.07758850121747     
   3.60441064533508        5.55338332029245        4.23251174183668     
   7.66533950973570        5.36254234236592       0.401501752636314     
   6.97594908576237        5.41590628411171        4.39715591334219     
   3.22923682793381        5.20975357462088       0.327434052310264     
   5.29878415391701        5.21483201350424        2.14006879787502     
   1.43018441494817        5.48361225991712        5.89000906718280     
   1.42604669494890        5.18980391153129        2.36471437596610     
   5.28705369384892        5.23337537768696        6.37679048110155     
   6.99734552238816        1.46815383210100        4.23961378403251     
   3.65527046506090        1.42658677761319       0.351220867703803     
   3.60165537330665        1.20388034203897        4.23880706597025     
   7.67628677134230        1.34906545446713       0.330312593291664     
   1.42530248337916        1.12174129947566        2.21008562532727     
   5.50151176488318        1.47347737966496        6.43059581345116     
   5.35504968673471        1.47827862372220        2.06155842476693     
   1.40280639592366        1.25371072633318        5.65978105395526     
   7.19712198200328        7.40415025610931        2.31288978102066     
   3.52354749137165        7.38746889657030        6.44234430049119     
   7.43681102829754        3.40129659729105        2.36994294822967     
   3.38699675985368        3.45381461257023        5.79782709210648     
   3.20483097308144        3.21657101546183        2.50140515989812     
   7.46873229654949        3.34826516462864        6.43452240034196     
   7.28872180417538        7.35752118058219        6.25241835956855     
   3.47234052994302        7.26816969115926        2.08373322100936     
==================================================
     Total energy (eV)
--------------------------------------------------
  -277.544398391139     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.697354585749036       0.263432569189665      -0.896815135631185     
  0.219897775785774      -0.425045178631306      -0.374013994743345     
 -0.812185831167125      -0.259957004240222       0.476281408639497     
  0.609743517538742      -0.385294634262654      -0.155587404362373     
 -0.143709991299596       0.102160461460892       0.909924750815664     
  1.314802610496883E-002  0.442120255771276      -0.179811346731600     
 -0.492717684441713       0.148632383002368      -0.205164357018389     
 -5.368420206658447E-002  0.309069879732883       0.258847126160593     
 -0.552549730615832        1.19461477182058        1.95672760185855     
   1.72658314510474      -0.259975246569742      -7.533742776500320E-002
  0.495396919978934      -0.368003798044055      -0.103097259627830     
  0.191676951191692      -0.158464341261271      -0.916593939170460     
 -0.200250521202221        1.53308701806985       0.455629819696901     
   1.44062995264674      -2.474841221518768E-002  -1.72844446535334     
 -0.519026294024133       -1.02413857062140       0.469739827783898     
 -0.973102022523343      -0.502684057809630        1.86472272817462     
  2.491980998973977E-002  0.237565291093320      -0.237274033229206     
 -0.730018841352500       0.579830558942513       0.421866334919664     
  0.640258383818469      -0.443288729919769       -1.01842471967156     
 -0.355946359151674      -0.595944430135037       -1.04001415187321     
   1.24746841840609      -0.322675602504016      -0.540542830498435     
 -0.585773680250225      -0.466452973070930       0.369693099308642     
 -0.585548156250967       0.726651462639963       0.323344582792053     
  0.679907488751815       7.326698007312304E-002  0.838037267447865     
  0.477063215304905       0.151814478622367       0.465026903338384     
  -1.46083818348467       0.634595848474266       -1.71527358596672     
  0.322292022189002      -0.509390880066547       -1.65160511414447     
 -4.989686054493674E-002  0.263476286873170       0.284326746897914     
  0.238761932244598       0.173327188405553       0.413641107052430     
  -1.88567890170096      -1.541846122415277E-002 -4.928156363599268E-002
   1.16797438876476       0.200916337313972       0.403543467096575     
  0.845996712083644       0.199608803239579       0.777860038734692     
 -6.481801887439215E-002 -0.612984110676716       0.156509586182778     
 -9.110379132296080E-002 -0.225143535436257      -6.061762525855349E-002
 -0.109357565941685       0.262578858685527      -0.159641970511953     
 -0.265715579338546       -1.07393775266431       0.565501428989789     
  0.672538751891344       0.435993223307892      -0.589003232241364     
 -4.248447967172170E-002  0.885739252958530      -0.248260335860928     
 -0.148829556739247      -8.299988728407308E-002  0.446562351428192     
 -0.182749712326102       -1.05822161259296       8.626194078302125E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -18.0416731252322       -25.8827285121087       -3.99364710771915     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -10.1241793447745       -11.9140884546516       -12.5350697172273     
**************************************************
     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
--------------------------------------------------
  1.483266046309811E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.88862949263406       7.504169595532055E-002  0.201046733641919     
 -2.740157417587846E-012   7.92280558970798       0.101037497345932     
  3.945170952315817E-012  3.534977582871714E-012   7.84916777983373     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.49157674730041        7.34234048594609        4.57907490754156     
   1.45366784206489        7.34376823452601       0.359078447467468     
   5.44137817156476        3.45751820542848        4.10678534262555     
   1.29458458034778        3.41558917734134       0.292068820370795     
   1.34881656293438        3.23919455560951        4.02211317688576     
   5.37162703337564        3.25032557009742       0.337212809793785     
   1.68890063708121        7.23705594287011        4.19635626085636     
   5.35111335623397        7.26799696629316       0.380792077159001     
   3.37524224684913        5.19980828158904        2.19874591166135     
   7.22865185946440        5.36495156054832        6.34437427002375     
   7.30801151509793        5.42937374849353        2.39222281574645     
   3.35483624244742        5.33875940446375        6.20600487817130     
   3.42571389616258        1.22614084737659        2.23552736703728     
   7.35142197220097        1.39750519795380        6.28334259233309     
   7.34509523096198        1.41193560075522        2.30161285554641     
   3.47156741939693        1.45811300378209        6.08473398282596     
   3.60113623187562        5.52813786687833        4.21975178293182     
   7.62049574835952        5.35289155213334       0.433853157399115     
   6.97503742919030        5.37841255123999        4.33929014204622     
   3.23078414125455        5.23326458049148       0.353850818499577     
   5.29316532953391        5.20225358525919        2.12218975988990     
   1.39108576403874        5.47296987404539        5.90090213808306     
   1.41688252606310        5.16345048496121        2.34766594396557     
   5.28221550799589        5.23212935344219        6.36375098969902     
   6.99875065915184        1.47775068432915        4.24353797346224     
   3.64087861799474        1.43999434343300       0.385689825233655     
   3.65175142556164        1.18341059851136        4.25530573679034     
   7.66237257495272        1.31102563802837       0.365552096186378     
   1.39540439406441        1.15959574351911        2.23393307261005     
   5.50926368907228        1.44635482819178        6.44106314730808     
   5.37840977971267        1.49105121828211        2.07093685268197     
   1.41493416701263        1.25059774409798        5.68507454837437     
   7.19914459300647        7.37704073151648        2.33113881529757     
   3.55387132889090        7.40165732156961        6.47417324301526     
   7.44710522169398        3.42436703125683        2.42006593693110     
   3.34027505652438        3.45678099547488        5.84155922326525     
   3.21485953197906        3.19181463939125        2.48184944428191     
   7.52365524529150        3.34664448221321        6.40726081463839     
   7.28227822733986        7.34897096348911        6.23340133966173     
   3.45762770804548        7.25538492283352        2.07092694020533     
==================================================
     Total energy (eV)
--------------------------------------------------
  -277.445248131600     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.507589840868114       8.622191219793700E-002 -0.853377487241169     
  0.208789612241008      -0.398681932181796      -0.520174740382151     
 -0.771848825829994      -0.254419815466506       0.322874888178768     
  0.565603299744023      -0.324196806913914      -0.161548883007789     
 -0.138716970805437       0.176535330391593       0.961256442113188     
  3.322115712233742E-002  0.483980180290723      -5.817589108656047E-002
 -0.528940115279230      -6.836163375967164E-002  0.176694286334513     
  2.845924844413135E-002  0.258364094462044       0.275935891827828     
  7.112659758900119E-002  0.865717936319238        2.91418523763873     
   2.17079320525899      -0.150170097123607      -0.839652921092541     
 -5.141684585530218E-002 -0.700320306057961      -0.135701152365292     
 -0.315448480953302       0.584825722265636      -0.868514892795287     
  0.158153873905431        1.93632359396825       0.923481705780160     
   1.80341760031791       9.039646137096272E-002  -1.33918744259859     
 -0.865841879003747      -0.472322497477109       0.782613224283460     
 -0.849734757771446      -0.568413906168886        1.96658844343631     
 -9.894825311230367E-002  0.241254058455794      -5.595658154400993E-002
 -0.511689103095772       0.491993127568656      -0.160320578930603     
  0.537832343030359      -0.187045582007709       0.277178063630242     
 -0.454542616644391      -0.624629141051610       -2.12212758421215     
   1.26695303959449      -0.267690396170131      -0.490705689798355     
 -9.917183620778380E-002 -0.236149345016240       0.317378645157602     
 -0.558033229001825       0.879038103930362       0.350958059545310     
  0.520809748188780      -6.545664849996823E-002  0.792931923765162     
  0.487359571157604       2.445346877413396E-002  0.572649005813910     
  -1.41046711547211       0.595585242553791       -2.29371258722010     
  0.107574146665389      -0.397334258160961       -1.72094364564301     
 -6.848261142943041E-002  0.407598113500244      -0.466838511684653     
  0.869192110577513      -7.241078051219885E-002  0.410781528631159     
  -2.14696972578840       0.193693009470047       4.493579234330064E-002
  0.592962179447716       2.495877767990308E-002  0.324085077058341     
  0.814164098794109       6.457270035447948E-002  0.639953040187061     
 -4.012528570987444E-002 -0.242794307271277       0.162124513148315     
 -0.246672649557637      -0.464997819712393      -0.212415230503081     
 -0.211034445942956      -0.452332323072149      -0.435836784342111     
 -0.129781568440360       -1.45136062461136       0.455598063550388     
  0.558009823690434       0.702394811893342      -0.442494011260494     
 -0.341626761649947       0.713016256323636      -9.310533190479708E-002
 -0.183677116163755      -0.319617125483901       0.445510809671126     
 -0.255202768410169       -1.09811318170223       0.152214838256039     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -12.3792798126029       -25.9639089012235        1.18347428091621     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -9.38023310624644       -9.70171344405875       -13.0228872828798     
**************************************************
     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
--------------------------------------------------
  1.483535685031151E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.91754401014289       0.170013008284460       4.083250205257565E-002
 -2.661599355659653E-012   7.74255851265460       0.210381062806714     
  3.959624227090896E-012  3.281050161013597E-012   7.82276793636177     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.94712780962478        7.61860415160318        4.37300404652122     
   1.01461145942961        7.52752322159219       0.263577889717273     
   5.07270352417716        3.87813769175860        4.18470953261973     
   1.14785698135977        3.70856525768407       0.330023554772844     
   1.03623757291379        3.66497715052636        4.38758359275227     
   5.21731717109058        3.59524185073291       0.193354169298087     
   1.08383654960686        7.59821612326499        4.28512636057265     
   5.12425883844601        7.72695380028095       0.564379767518270     
   2.97464103199201        5.53547013320909        2.35378814551366     
   7.04750173080589        5.71393406413711        6.22044463715013     
   6.99718242823617        5.78376215993931        2.35645207916220     
   3.06132525527774        5.59482300510478        6.30120025760322     
   2.93590446449690        1.83143709778938        2.11710870790005     
   7.05038538245983        1.86429262714050        6.14280023538397     
   7.05223553472116        1.87637855607671        2.29247672323023     
   3.10595310776368        1.76250858555936        6.11754840626814     
   2.89141910793969        5.94188734955219        4.23913006537855     
   6.96182583277550        5.92413846095831       0.363731066738417     
   7.27272773617459        5.47188364152947        4.24429989672803     
   3.07991494984208        4.99777318420975       0.315035638469384     
   4.98166542511938        5.45658619913225        2.49273644208896     
   1.10685944814107        5.53853079148379        6.25072984498319     
  0.979611692519339        5.61132478623385        2.33373706971821     
   5.05048978388836        5.59588227302071        5.99506615478443     
   6.94030467841885        2.08915285452017        4.24772090923745     
   3.29212321695331        2.18042844952628       0.176740260649813     
   2.92222100266763        1.35660789848455        4.06412566126139     
   7.07747381646372        1.55921998570638       0.262803035230767     
   1.05851901256883        1.45978345892337        1.97368362583781     
   4.99190512715249        1.75652150446160        6.25328227641094     
   5.06489160850730        1.75164595214821        2.27054550919518     
   1.21392260102128        1.73961369697912        6.24071566843982     
   6.93607364164327        7.64246363709470        2.60754818543193     
   3.26258684670604        7.55154910585068        6.68452540613359     
   7.23755864636457        3.80788268135444        2.13767784466980     
   3.15172434539264        3.68749518670655        5.75908656140781     
   2.95258076256572        3.63740691784556        2.62414435538207     
   6.93471564108357        3.74870654555145        6.40080669392724     
   7.02372724744745        7.59299457751656        5.98685681788498     
   3.13841891449957        7.49254029551292        2.02556064130368     
==================================================
     Total energy (eV)
--------------------------------------------------
  -277.652185931471     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -9.204125341447870E-003  9.436744576081077E-002 -0.213494630661722     
  0.424713788559560      -0.392435407745712       0.562820278666319     
  0.106612202600958       -1.10671200845303       0.460676843935795     
 -0.999906834505997      -0.601306790840402      -6.255984317220201E-002
  0.492652533254450      -0.140637111280675      -0.536013707752297     
 -0.327732398292248       0.793638607382837       0.986332341434065     
 -0.524891258727958      -0.695821591396296      -0.230694517654985     
 -0.310532420138093      -0.279919195136898      -0.201024967045039     
  0.662948098558492        1.44807463509051      -0.982636757269002     
 -0.871504410674565      -0.391300236102574      -0.151294567626643     
 -0.250805589750144       -2.10828279234096      -0.427502587740285     
   1.07042414876463       0.179226639887659       -1.49956546295148     
   2.39859301591530       -2.57073182894448       0.486468327895199     
 -0.390266458893777       -1.69098681517996       0.309853074399751     
 -0.726520948386408      -0.295736695486968      -0.906377707280948     
  0.227448526103222      -2.942167137646802E-002 -0.648255418535087     
  0.289102382174281      -4.266828143816909E-002  0.991185211105202     
 -0.192665902756027       0.147363562379166       0.123845817191831     
  -1.06205438262722       0.298922971767178        1.07867896044501     
  0.606679675694338        1.32664933757788        1.00360332718102     
  0.319007156126877       0.815415026133441      -0.775459530754437     
 -2.129621303615262E-002  5.903379120581796E-002  0.484253271304059     
   1.52621216271585       0.416811135973250      -0.892359761812188     
  1.249746905117712E-002  0.200941246065318       0.403209924656945     
  0.586003601226170       0.186253271626744      -0.882952795179131     
  -1.13786228799901      -0.489500850956814        1.19278310552679     
  0.211602593259342       0.551356044020152       0.838976297309181     
 -0.425049745251488       0.393108058245137       0.457756728828227     
  0.148787224691624       0.476130249521031       0.344257537463263     
   2.35594126591326      -3.774593595434737E-002 -0.755875629905546     
 -0.602060323055807       0.630939986081023      -9.127512069335135E-002
  -2.09635489642029       2.675498572266486E-002 -0.213766320384273     
 -0.329372746896956       0.771518461071329       0.470595396058669     
 -0.797704513529814      -0.565706358277723      -0.187391226752209     
 -0.350980743608202      -0.204999472696497      -0.378761235329002     
 -0.415129446732090       4.843649286083645E-002 -0.138941844237723     
 -0.522266547886245       0.369642987975880       0.320442836856053     
  0.917845991905032       0.776983156639368      -3.536264917449598E-002
  0.246341010123810        1.28157881163906       6.438758314697324E-002
 -0.240453713866754       0.353548895194871      -0.369231075449475     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   18.1840989428345        46.4346248102749        1.72881759072730     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -11.9643683801966       -20.2881810391199       -10.7319354484898     
**************************************************
     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
--------------------------------------------------
  1.483535685031151E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.92058012510637       0.178399873767295       3.179882553079839E-002
 -2.655760638591459E-012   7.74030944503185       0.217080762308378     
  3.960710105540668E-012  3.280805020183450E-012   7.81388672000896     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.94818184421533        7.63493673666183        4.36791211801063     
   1.00788550747327        7.52075360909117       0.269406760925832     
   5.07611592035986        3.88225851565492        4.16265953894490     
   1.15532905391998        3.71531996487836       0.311996135300941     
   1.02603087364462        3.67002325058113        4.37302835583310     
   5.22334477022890        3.59604192883560       0.195613063457931     
   1.06781863463523        7.59808296228247        4.29233455112402     
   5.10574709697855        7.72114141269397       0.563907408259463     
   2.97938863128084        5.54837577234785        2.35418368126733     
   7.03814199109943        5.71072647086190        6.21743951825794     
   7.00638408795460        5.80799284236996        2.35852841258209     
   3.05436900397129        5.60900425657785        6.31026250017861     
   2.94237746679702        1.83647427529947        2.11350985262138     
   7.05016131427274        1.87569980965014        6.13012630389512     
   7.04372052968449        1.89123623811053        2.27800825856898     
   3.10933839288543        1.77100575968244        6.09005441359227     
   2.88781682064465        5.96605238529442        4.23414899594478     
   6.93635395119033        5.94204502010773       0.431474510966090     
   7.22964033427834        5.49026687843049        4.21898469614876     
   3.15214874284378        4.97294589921282       0.311125840977440     
   4.93549024462279        5.43978241074485        2.50043207511277     
   1.09183026677359        5.54297555618407        6.23704042221514     
   1.01193228586873        5.58831592719461        2.31841475444246     
   5.06518495389055        5.67040715691442        5.98848318165787     
   6.95522752011762        2.08830542614135        4.22972553106250     
   3.27288124958953        2.20437823023633       0.166182037698934     
   2.93239988356212        1.36084822861110        4.00299564957833     
   7.06563970634149        1.60747119565118       0.241811870365502     
   1.08601213380811        1.49349369625417        1.95844442312650     
   4.93716645841876        1.74311189625957        6.20894713381619     
   5.05850937199070        1.77328527311759        2.31195350077711     
   1.22981370672634        1.76099176319480        6.22500476259733     
   6.92312255502715        7.65769326282308        2.64937445594146     
   3.28289190290692        7.50789720972329        6.69599629855171     
   7.22639637472987        3.81629967924862        2.13162416803758     
   3.16525114674399        3.70440601476031        5.74265669780233     
   2.93167800504979        3.68191599112812        2.62633717726560     
   6.90922825950090        3.76616793410452        6.39265350049900     
   7.06961637894671        7.62820467966918        6.02838866162699     
   3.13835176383417        7.49861256056536        2.01257887423606     
==================================================
     Total energy (eV)
--------------------------------------------------
  -277.385193624188     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  9.584337126285640E-002  7.608871477487318E-003 -0.137309815862830     
  0.307445902877171      -0.207708793994001       0.502746826143320     
  0.129741926210717       -1.12966934320676       0.678005406978316     
 -0.930166289445811      -0.547782740880534       9.585655012087380E-002
  0.422855876524368      -4.439292833797576E-002 -0.553023157024483     
 -0.338119210107513       0.750014757948143        1.06545203089161     
 -0.493596793188846      -0.575826379282012      -0.227993456083068     
 -9.365026490560120E-002 -0.197109961957847      -0.205386106845691     
  0.695673948692631        1.65644302260359      -0.972791804602155     
 -0.864531433717489       0.389290791242912       0.101523771240216     
 -0.414088018032036       -2.43183261554025      -0.323233117110599     
   1.40006953132012      -0.306278832573382       -1.71892135252278     
   2.51518544269673       -1.95445544842578       0.127047782442631     
 -0.315808028359294       -1.45235465386012       7.411163800253996E-002
 -0.326538132120247      -0.339714425241981      -0.870475055116050     
 -0.526126425524418      -8.657152476772101E-002 -0.487297170972659     
  0.185971155328929       1.222902836096719E-002  0.992757735227870     
 -9.136340764440082E-002  0.160299510577630       -1.18060635195917     
 -0.717264363953165       0.118192618203881        1.78986228607490     
  0.103247388479301        1.45073037093601        1.04881319279659     
   1.12936662456754        1.10538584692108      -0.937738950906121     
  0.240648842283013      -3.191506525841754E-002  0.577136398621605     
  0.564150695041083       0.549004864822963      -0.862438285435749     
 -0.282804213416790      -0.111274401782653       0.356517352236285     
  0.567506364751558       0.262115971961835      -0.839984105881901     
 -0.930108921618462      -0.556269518031024        1.25676432905544     
  1.166932123981655E-002  0.382351494586631        1.47122337069936     
 -0.417763124790644       0.112401133382712       0.975099053768310     
 -0.489679180467181       0.330355590958526       0.258389870768160     
   3.61150316854467      -7.916241037094299E-002 -0.692385249594417     
 -0.667737710660935       0.644788685474164      -0.317780439162513     
  -2.51406302555175      -3.196299090703324E-002 -0.247597105297352     
 -0.174606777159890       0.975460109186295       0.289668383663867     
  -1.07709702182974       0.156304642298325      -0.228321531921904     
 -0.268550102821969      -9.915850027929074E-002 -0.394762602198625     
 -0.459626026793586       8.499681266097135E-002 -0.184750332397592     
 -0.462587953360174      -0.605125085875649       0.302678123707646     
  0.934307505635120       0.619311027528019      -0.190454310403144     
  0.195697095909603       0.681940482217912      -6.975047533220390E-003
 -0.262252467518011       0.341162779894593      -0.385214269348741     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   24.0105528438265        49.2650274403773        10.9000210890096     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -15.1827899636090       -24.9039157066822       -8.87055455454049     
**************************************************
     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
--------------------------------------------------
  1.483535685031151E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.92435913322919       0.186276215775052       2.249856818746645E-002
 -2.658739729263718E-012   7.74020642424069       0.221000794840632     
  3.953130676145733E-012  3.279314839307586E-012   7.80655281282592     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.94925195951511        7.65284932809080        4.35997608605723     
   1.00211724942252        7.51553562810033       0.274620335951619     
   5.08056698621536        3.88534849774340        4.14194144625704     
   1.15817051174861        3.72059489137346       0.295334238552088     
   1.01752067411244        3.67607645304900        4.35659948336652     
   5.22759217145179        3.59910378366813       0.197185206556281     
   1.05164572509328        7.59868839186696        4.29717841589711     
   5.08801707946292        7.71799912443216       0.560437723742899     
   2.98612370038922        5.56715752432128        2.34961156948031     
   7.02757258647681        5.70894631499625        6.21218056483636     
   7.01438525259850        5.82691163852134        2.35812331912889     
   3.05064014317104        5.62429807890669        6.31390139273781     
   2.95622266528467        1.83679063486847        2.11034339918528     
   7.04967287800093        1.88384759119368        6.11874630029540     
   7.03619657219534        1.90540748386218        2.26107312450094     
   3.11119963924259        1.77928599530607        6.06106693905696     
   2.88790817778547        5.99425178818500        4.24163936838550     
   6.91200339901034        5.96134189247531       0.479824097976390     
   7.17757350162118        5.51114636422530        4.21566154989068     
   3.22525805063528        4.97664862271318       0.321085300946394     
   4.90772708454951        5.44075093115156        2.49182743986238     
   1.07499527975586        5.54586035452706        6.23237982850923     
   1.05705270926134        5.57466156752372        2.28690760290550     
   5.07776702864099        5.74270802647486        5.98600691811591     
   6.97776918458203        2.09086686340013        4.19919093746728     
   3.23763026607686        2.21792565909478       0.174947006954239     
   2.94438670090742        1.37380261223741        3.96392234845602     
   7.04678760325745        1.65577008054691       0.232827286880626     
   1.10364126452696        1.53453066244734        1.94309746841229     
   4.93599316703838        1.72878410529519        6.15586897244651     
   5.04243967086737        1.80516959655158        2.35066770678606     
   1.21655387883663        1.78351225704851        6.20763494951083     
   6.90912476617416        7.68850945937977        2.69118311032388     
   3.28643517793140        7.46900298850013        6.70406454825919     
   7.21161011908034        3.82273624780440        2.11975696969356     
   3.17443081807969        3.72570575929715        5.72493391811551     
   2.90750809063965        3.71879229503278        2.63384052124798     
   6.89767202078184        3.79490887300374        6.38284553182557     
   7.12014742225962        7.67387897530317        6.06916587494854     
   3.13179801330977        7.51054252414104        1.99053055839900     
==================================================
     Total energy (eV)
--------------------------------------------------
  -277.382668356015     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.150067824734000      -5.193528655208261E-002 -8.145095162873864E-002
  0.231166591133186      -8.867895299370201E-004  0.461377143153669     
  9.560262704864543E-002  -1.09753462567296       0.770861356675452     
 -0.711611024996120      -0.484524044062660       0.214171682471713     
  0.379331293550836       2.693619728207022E-002 -0.529099772170584     
 -0.394343641638036       0.643263789992420        1.05474115111449     
 -0.401436448206051      -0.418417782305556      -0.210416971991891     
  6.152250272724314E-002 -0.139886844878505      -0.244099226398273     
  0.846893967080328        1.67236424632957      -0.820809106038002     
 -0.769467070703707        1.29065141254230       0.260422355693197     
 -0.368671186638301       -2.35583713480021       3.049413950578053E-002
   1.48453506454367      -0.840176246909572       -1.90873119331301     
   2.38302858501185       -1.25226719026700      -8.086716099326174E-002
 -0.303581696966172      -0.860905448279486      -0.284293499144492     
 -9.326186834017236E-002 -0.279619353222543      -0.835117610565650     
 -0.862983754348474      -4.415376635535096E-002 -0.121608518074740     
  0.108379896581325       3.228520907421748E-002  0.726960434186279     
 -2.175450624407996E-002  0.205472886363685       -2.01920946009836     
 -0.322906994649641      -4.681393970399747E-002   1.77107732369364     
 -0.427824662632601        1.43362748755640       0.995148916327795     
   1.66623844007596        1.20324320193603      -0.881860370588747     
  0.531332431043527      -9.161994053955611E-002  0.631221595676732     
 -0.611017480763771       0.650284776028271      -0.745931042293370     
 -0.501537640654942      -0.357417565740323       0.357132663313077     
  0.562715228203709       0.326699958867665      -0.428619092401211     
 -0.527368611083166      -0.561013221083306       0.739583688391900     
 -0.203878578026928       0.154667585020733        2.04213655809039     
 -0.390303313805560      -0.129481558295926        1.18999815106323     
 -0.989389653964131       0.120312027377396       0.214347360933560     
   3.41182204809286      -9.415795448054831E-002 -0.508013129396348     
 -0.458592753975168       0.607665395481176      -0.508385862971548     
  -2.11024007805087      -4.922455027968856E-002 -0.251688734279769     
 -1.876729314797341E-002  0.754211507390894       4.671459887995560E-002
  -1.22397642028914        1.04986123624080      -0.155513338615691     
 -0.186243611371388       3.464581378375962E-002 -0.370934048907188     
 -0.450383746699608      -7.533614788790909E-002 -0.117190623571339     
 -0.342539200204804       -1.38224223121268       0.253253970616370     
  0.882159147749768       3.826771024640035E-002 -0.269106609877264     
  0.157291475143480      -4.716694055853570E-002 -7.299742155573373E-002
 -0.262449907485075       0.425225730281183      -0.311963754399129     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   24.6246522555391        49.8763496294757        17.2831668905968     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -18.8597682541315       -28.3018677466247       -7.10394701558373     
**************************************************
     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
--------------------------------------------------
  1.483535685031151E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.92782697629751       0.194020603732798       1.435792542138521E-002
 -2.652645056151568E-012   7.74259154842519       0.222143624916861     
  3.956846242773206E-012  3.271001281591591E-012   7.80033727590444     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.95059549184848        7.67332628755665        4.35045260804968     
  0.997168637294683        7.51301100603853       0.278029085109222     
   5.08538250466340        3.88691198169672        4.12241977292069     
   1.15835822483862        3.72443229711741       0.277896516090815     
   1.01164368504689        3.68237136630329        4.33746306410157     
   5.23110067463919        3.60469261591113       0.201086931030545     
   1.03488173285692        7.60004679742838        4.29911435019360     
   5.07063117855265        7.71859056758962       0.554200452529828     
   2.99662310357681        5.59229945829280        2.34281341502350     
   7.01476824676896        5.71230496495912        6.20732154869963     
   7.02012918526408        5.84271125748407        2.35720731309639     
   3.05134161911938        5.63853120119523        6.30975469500780     
   2.97568198356465        1.83505019396112        2.10903512012625     
   7.04826034283431        1.88949785645513        6.10826913246644     
   7.03020837025098        1.91888242762010        2.24318612806951     
   3.11152720151289        1.78649303797195        6.03303049120844     
   2.89027292300019        6.02386647773257        4.26154411629399     
   6.88683619997897        5.98762354065941       0.498704890280161     
   7.11777791947677        5.53133683328718        4.23617887185811     
   3.29240947580257        5.00716209718598       0.343769462633635     
   4.90351575384733        5.46483774153292        2.47119175691288     
   1.06481999200048        5.55013982428925        6.23731327885217     
   1.09818682176080        5.57017948101970        2.24159512879213     
   5.08303025317038        5.80924198712051        5.98932669048653     
   7.01135764009571        2.09799775711266        4.16373564140569     
   3.19251650099785        2.22292194306285       0.194088328662297     
   2.95363129027394        1.38993437842466        3.95079693104208     
   7.02077110451421        1.70044015746336       0.240829331165929     
   1.10765679837179        1.57923901288636        1.93079962837194     
   4.98466989419903        1.71538998682795        6.10017692294174     
   5.02065920528615        1.84566547548656        2.38261198818035     
   1.17702510176065        1.80454541398981        6.18717083780713     
   6.89539752979932        7.73008723646140        2.72994372655818     
   3.27156881704830        7.44915656601681        6.71240951077438     
   7.19213056682420        3.83430229576236        2.10515549333863     
   3.17779903416601        3.74440213857446        5.70811760304438     
   2.87590075280638        3.73610725861024        2.64710083218832     
   6.90008154380607        3.82798862483882        6.37152919893785     
   7.17004840538449        7.71789024656041        6.10847461826378     
   3.12431187308756        7.53251101423262        1.96129716368092     
==================================================
     Total energy (eV)
--------------------------------------------------
  -277.681195172328     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.153802257371401      -0.118186521382721      -2.817456856527373E-002
  0.217178283995747       0.171063538089158       0.429677771967232     
  1.586147056544165E-002 -0.978410469840370       0.741918140872441     
 -0.501540520612425      -0.413983233401426       0.325868551666999     
  0.328373819408081       7.538812739836817E-002 -0.460784699583857     
 -0.459255695060701       0.553751539461896       0.956528204758603     
 -0.284854472561105      -0.264203833279614      -0.165038040909513     
  0.172945049295347      -0.127928984753853      -0.335652456664626     
   1.01640566380249        1.25977553482308      -0.590323480172095     
 -0.540095431451116        2.10561638449088       0.484390276118425     
 -0.327319875439822       -2.01687837774896       0.333388064263888     
   1.46430531879209       -1.27979147618012       -1.84418111316301     
   1.84108240643073      -0.724257973197824      -6.011251575608548E-002
 -0.364243838482946      -0.151651925826471      -0.509412613235243     
  2.887388381641686E-002 -0.111875314734417      -0.761354153572747     
 -0.607627074530988      -3.330604971416995E-002  0.364669229353988     
  5.337004563509056E-002  4.731873097809354E-002  0.305722875406097     
  8.101044567418775E-002  0.191643280504969       -2.23983684916276     
  7.247810749428646E-002 -0.127365581570252        1.14173638347805     
 -0.859598385518182        1.32614145353707       0.708778606090055     
   1.88629532066005        1.11039954470709      -0.616985803553262     
  0.575844972238288      -0.136171961733107       0.606283476340868     
  -1.56903087446038       0.738463035627985      -0.586455599385384     
 -0.580308808117066      -0.524093314045305       0.368324561037277     
  0.553173104820363       0.373365772386589       0.247152617871958     
 -7.475371456884958E-002 -0.543352849684957       3.958033586921139E-003
 -0.367013078495878       1.312960227676261E-003   2.26982332712580     
 -0.354891032907181      -0.314356001306257       0.880715199260939     
  -1.14497119321790      -8.649459523300461E-002  0.222887474225660     
   1.90475402024607      -2.654191531368093E-002 -0.291791237890679     
 -7.841201960851214E-002  0.530578857821486      -0.643675705258038     
  -1.05699516285574      -3.972316651144309E-002 -0.234106951936806     
  0.121218390613900       9.236815911714621E-002 -0.236198997695317     
  -1.27494723962108        1.81823613745867      -0.104089672038895     
 -0.141844840531375       0.261329327394265      -0.327064592683260     
 -0.392868835877661      -0.268359845479986       3.063769874148470E-002
 -0.105687487033139       -1.39677339764741       0.167668554641544     
  0.746733784163262      -0.648736279518694      -0.243991233582617     
  0.106055263784398      -0.730800049610798      -0.169535064453886     
 -0.259279655775612       0.414231657699093      -0.138421630944853     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   17.9588780674144        45.8614817926005        16.4743195106291     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -21.8973960237982       -29.0186872732811       -6.04825655409046     
**************************************************
     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
--------------------------------------------------
  1.483535685031151E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.87817613789359      -0.229210502156562      -1.899490745249189E-002
 -4.294024389836862E-012   7.78662353665347      -0.135931057491391     
  2.641552864794756E-012  3.509071002136485E-012   8.08964933161688     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.88732274372292        7.43422646567887        4.26503052851476     
  0.811144671519769        7.53703798740204       6.677968009198136E-002
   4.79190498401389        3.53941031227052        4.13211851409786     
  0.787209652739534        3.59457172035177       0.269196881283672     
  0.886294184964283        3.51596094737519        4.36157453932460     
   5.05878259074059        3.71108505826492       1.948049827064308E-002
  0.997139213142704        7.60182119151544        4.19512591484617     
   4.63641953939738        7.56884154682796       0.378642102814370     
   2.81748016087103        5.58630804716184        2.21719803966294     
   6.79106852806290        5.43575087848438        6.11562707862798     
   6.69808224247392        5.37338382077747        2.18804930818100     
   2.86884772965712        5.53566678960438        6.17496511323727     
   2.87614977345339        1.69929336234508        2.23212759793994     
   6.95134397619708        1.47408166681574        6.37435772277628     
   6.82758581099375        1.57649387575541        2.25234105416508     
   2.94741349262346        1.75741223505463        6.32506930636287     
   2.94187710314154        5.47609691227436        4.15096888101190     
   7.01520411803760        5.30346130216417       9.376144765506093E-002
   6.72770650427106        5.45469271226265        4.10723526147511     
   2.87025747439595        5.46255108075419       4.838182394808593E-002
   4.79660710914252        4.86634163667698        2.07471059530352     
  0.895954055355959        5.24974022988604        6.20708254449584     
  0.852876271586963        5.81026103366796        2.36169388238242     
   4.92425682382554        5.68336198027466        6.18649217022109     
   6.73077618868821        1.40168374123168        4.34682679070510     
   2.53005287130128        1.52631023475958       0.304634184919355     
   2.90615369010566        1.72721034668494        4.40566600615168     
   6.97010695398172        1.68171093632307       0.247385024972648     
  0.815749928165414        1.28932634760646        2.30939581134784     
   4.99494840342343        1.23131718135308        6.51025283767701     
   4.91173357202276        1.94857348556439        2.09024602181624     
  0.990924241945598        2.14494610874138        6.44604829190132     
   6.47393645146581        7.36230672266642        2.04014449177696     
   2.68748045845860        7.51840590051794        6.13076691922175     
   7.29062368217608        3.44406468290806        2.38696214761729     
   3.37500030730330        3.64437410931364        6.29772710298865     
   2.50047363607390        3.62135178171167        2.48099382970813     
   6.47619868934123        3.41501872477080        6.10553638942203     
   7.27409768924342        7.26129200305810        6.22864543848837     
   3.19892317112715        7.55516970453478        2.31895286967570     
==================================================
     Total energy (eV)
--------------------------------------------------
  -277.071270835237     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.136821996021229       0.194738395647699       0.150739564431515     
  0.361533334369190      -0.527840745274767       0.831840122777365     
  9.031388716721610E-002 -0.160243867296116       0.420072642828558     
   1.24567768828704        1.15148329251521       0.390483983198424     
  2.016447700585955E-003  0.623894556459952      -0.260109604331175     
 -0.714981478804057      -0.814869076028002      -0.158234080841126     
 -0.113337460534983      -0.423090867657675      -0.233650261464027     
  0.400084889178568      -0.215749925403270       -1.19136292598948     
 -0.314849601719988       -1.59254879382107      -0.664976073739289     
   1.47490292808218       -1.97942949252517       0.785818870913240     
   2.06575649712842       0.480548441574910      -0.833883044115911     
  8.605086166680441E-002  0.400266493377605       0.341832210708334     
 -0.838721280293271       0.488359238696203       0.771508136332235     
  -1.87506079068738       0.654389224359956       -1.12291679229576     
 -4.859416207686427E-002  -1.31859509331228       0.423395654000520     
  0.191206743920833       -1.46231792249328        1.15437082004242     
  0.289719285041183       0.406770561405952       0.879349612134309     
 -0.662400482409200      -1.659036607751047E-002  0.335735383800539     
 -0.409239389723038       0.346337260223010        1.02062955989717     
 -5.126769093769202E-002  0.565200745647697        1.30699749284210     
 -0.167090064083889        1.70538042996499       0.276055143451221     
  0.512756307022207      -2.373151661847971E-002 -0.373566412679774     
  0.475850902685533       0.746812623514905      -0.448464116697154     
  -1.18081742078886       0.828492089562517       0.235808933894539     
  0.358986128706809      -0.101348128928263      -0.624253675266693     
   1.33264551294105       0.485636566824972      -0.185112662367519     
  0.174383140932724      -0.100056930566434       -1.01967070512478     
 -0.356343793584105      -0.346472265327654       0.499344724443608     
   1.17266604599915       0.290252861899735       0.440232185917855     
 -0.910250399984849      -9.145292123813537E-002  1.435489442434728E-003
 -0.920811360816073      -3.294335020213845E-002 -7.219345914454420E-002
  0.201342903346071      -0.690777090613892       -1.01364558443153     
 -0.570702507358721      -0.383861742079436      -3.741388290186947E-002
 -0.333252068156156      -4.177221728977237E-002  8.760943389521544E-002
 -0.873767819582718       0.311225428382602      -0.326606936349296     
 -0.531351874978932      -0.457634174566908      -0.202567788522084     
  6.737206899650434E-002 -0.540321276105890       -1.07211240562019     
  0.588870554900532       0.400243186122576      -7.693745671918219E-002
 -7.824448173525485E-002   1.75462091125087      -0.392981665236168     
 -2.444716059145897E-002 -0.513699645274433      -3.113835115164398E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -46.3708309434305       -21.4882948608512       -51.7949499606456     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   23.5586823789493        14.0541498468011       0.926192044772067     
**************************************************
     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
--------------------------------------------------
  1.510403714707946E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.87840159781932      -0.229751796346465      -1.563846038160836E-002
 -4.295358589187942E-012   7.78395606786487      -0.130156895725388     
  2.643431185218198E-012  3.507861199929054E-012   8.09641812164818     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.89021242199651        7.44116970097503        4.27759078013686     
  0.820186289620075        7.54828903433155       8.818970045971973E-002
   4.79264392672210        3.53068956319091        4.12844233206381     
  0.780823334040584        3.59144341975247       0.254497967521535     
  0.888708502938446        3.52476778406371        4.39048194710398     
   5.05988225199499        3.69819958452810       3.556793000593401E-002
  0.987168911021723        7.58478741301188        4.20553014006864     
   4.65613461775797        7.55964615950647       0.377640141096081     
   2.82414605060403        5.58191710189257        2.24015863060811     
   6.79659002872931        5.43511658968314        6.13123122693456     
   6.70161143159986        5.37730855714174        2.18661052276172     
   2.87288879541420        5.53308576303875        6.20051280134847     
   2.88028419066450        1.71227434068814        2.23586951252254     
   6.94907855387980        1.46664803285129        6.38274982617200     
   6.81952058035358        1.57359508740129        2.26224665677950     
   2.94166972179995        1.75339705587107        6.33366427468044     
   2.93297722830858        5.47634042710268        4.20980914925524     
   7.07077078933570        5.32178595022393       0.133083815609514     
   6.70405040942058        5.49103559559664        4.12740148669867     
   2.88715358606516        5.49047613995658       6.784161781448492E-002
   4.77449325624770        4.79733792830258        2.10180877587466     
  0.927670152713561        5.25081494387240        6.20299406298984     
  0.875771369007833        5.80859740803311        2.36364701628931     
   4.93480941529366        5.70956807703722        6.24335084487374     
   6.72850493420720        1.36323858512826        4.35658136390776     
   2.54119936514665        1.52773140833243       0.349399720948767     
   2.89406212513418        1.74868244398029        4.38898803920940     
   6.98239550417263        1.63569910452458       0.254158316954436     
  0.874217173467903        1.24891447032308        2.34898336867282     
   5.00057483359045        1.21801681433540        6.52485114366720     
   4.91596948115463        1.89860378436850        2.09661125456251     
  0.976012258294755        2.12094868501017        6.39833912709432     
   6.50403168495523        7.35144652819100        2.03153414673928     
   2.66484106057126        7.51545515299285        6.10470078278228     
   7.27616997732132        3.37910060592000        2.42209203718646     
   3.36398524455108        3.63157264666027        6.30847569367479     
   2.45824250379457        3.59437288830009        2.46422090253963     
   6.43318497905938        3.39521211193256        6.11469026230300     
   7.30344654604913        7.23803866199059        6.23998854238580     
   3.21803557820395        7.52998038053746        2.28497427364374     
==================================================
     Total energy (eV)
--------------------------------------------------
  -277.042472579473     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.233725110372926       0.133869065448522       0.124816298683462     
  0.364221504082952      -0.547253071350708       0.862122100944640     
  8.752720480841153E-002 -0.242450353083427       0.653434803529441     
   1.23543832591447        1.00140855751023       0.421561258883091     
  4.705401473493200E-002  0.528926842530638      -0.512850839768893     
 -0.703755352083258      -0.738613329768226      -0.262988432648617     
 -9.525029856124081E-002 -0.350038374234805      -0.223442090099932     
  0.421550306437348      -0.241274637423710       -1.20963407948372     
 -0.308025490227718       -1.82879292376923      -0.646193738154147     
   1.42425001482643       -2.06221654811305       0.760612240259477     
   1.90610308509581      -2.827416262484569E-002 -0.407714084914325     
  0.276435413999902       0.518732265385029       0.367496892536660     
 -0.881849459460061      -0.276980954258017        1.18988058587412     
  -2.00576180483195       0.410386369754786       -1.28272794969342     
  0.720345307291175       -2.33632967753504       0.488979736787096     
  0.208525311588985       -1.57845026540423       0.844646803495053     
  0.330774957483972       0.231519176622002       8.427465435177151E-002
 -0.925384729964694      -0.279206289246035       4.346609282262104E-002
 -0.357805098543245       0.159588645056658       0.773069306478976     
 -8.268926637813251E-002  0.449293308167416        1.30656171911249     
  0.171914998737990        2.13449067666739       0.151602701371691     
  2.773160929662881E-002 -0.155578652561301      -0.224147204655252     
  0.146890392265578       0.589553168999123      -0.339377871411514     
  -1.15285124017497       0.713639050806342       0.286004389252066     
  0.331193399413717       4.780748475261097E-003 -0.669971258246713     
   1.18087585941755       0.528162039247763      -0.982084997830809     
  0.294542561560678      -0.151281824914285      -0.753347410124321     
 -0.225441077331839      -0.137142308285769       0.627458863242506     
  0.408800967835290       0.588304146317142       0.241369837138080     
 -0.844324207652980      -0.117718515057412      -4.898551140077595E-003
  -1.13710014250863       0.211668180990197      -9.700118250331913E-002
  0.253216972826439      -0.558642130022764      -0.509272064804248     
 -0.650832094477934      -0.277364404882946      -3.403400234321366E-002
 -0.170523674447581       7.040450438418068E-002  0.303693317454007     
 -0.610605849917688        1.49322435931567      -0.366318502798613     
 -0.423745682148664      -0.251207097067760      -3.231976764112407E-002
  0.173375934382059       2.399513631257768E-003 -0.910386580592725     
  0.877541086631562       0.663505176183668      -2.680101756521975E-002
 -0.132615404075448        1.97658005358704      -0.289054839313380     
  5.970933685737956E-002 -0.258021824509747       0.261037709790730     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -49.6794326392420       -18.9049187233309       -51.3706969406313     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   24.1632608785909        12.3130530476762       0.252170695331318     
**************************************************
     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
--------------------------------------------------
  1.510403714707946E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.87705447572200      -0.228752328827976      -1.172160069065135E-002
 -4.287487472536523E-012   7.77986643680193      -0.122020915542307     
  2.645246628197112E-012  3.509804691481050E-012   8.10265697523438     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.89056942783977        7.44825769309065        4.29371189343622     
  0.829604146124180        7.55714456416942       0.114892747344763     
   4.79137834811266        3.52281037639144        4.12616955849796     
  0.776682557283394        3.59160375154191       0.243326753162708     
  0.890349426647201        3.53647525160520        4.41900045086391     
   5.05763331437511        3.68267167303926       5.132706072340337E-002
  0.977436500534044        7.56528550379801        4.21682370891675     
   4.67539500146583        7.54984141758988       0.375221442232897     
   2.83024235240996        5.57330731516277        2.26515340576083     
   6.80496448692714        5.42955512533647        6.15136924163659     
   6.70800789215927        5.38139128912920        2.18656143667873     
   2.87719404985274        5.53032055634448        6.22866897663105     
   2.88266979031994        1.72409223785206        2.24487205227926     
   6.94070721889318        1.46170933936600        6.38956193677274     
   6.81185532495273        1.56640419695660        2.27489800460445     
   2.93541012643227        1.74772581102350        6.34447143743722     
   2.93123036424978        5.48200828653689        4.26967156076896     
   7.11369903677863        5.33736754710652       0.174267998927307     
   6.67573619636678        5.53069245737236        4.15653025389304     
   2.90214662108892        5.52618758253389       0.107933376882111     
   4.75370634361614        4.76050286278259        2.13067758298545     
  0.953793436469382        5.25145998864096        6.19568209220034     
  0.899529611096671        5.81863432952001        2.36253517338419     
   4.92942538067679        5.74425299247856        6.30366061512698     
   6.73010227845080        1.32056562678400        4.35737398478847     
   2.56784522689565        1.53791080087641       0.377989414064567     
   2.88670623714785        1.76729269328167        4.36079180093917     
   6.98990952613989        1.58914585615022       0.264986094638744     
  0.935464916131647        1.21681713661447        2.39271175005055     
   4.99337883061553        1.20311681924254        6.53998962910255     
   4.89887377627510        1.85046152468896        2.10407106482937     
  0.968059412648328        2.09036196642938        6.34559872874294     
   6.52180042594529        7.33530722912214        2.02721000227356     
   2.63760031265847        7.51501673109705        6.08828108728209     
   7.24936276705462        3.33294731490430        2.45116692694570     
   3.34569679353638        3.61671791980552        6.31720269811494     
   2.41612751152457        3.56835806970908        2.43366624773030     
   6.40160462649725        3.38864472322908        6.12380409384914     
   7.32786083312398        7.24454027387380        6.24852119975378     
   3.23746391648429        7.50188833113954        2.25289495129548     
==================================================
     Total energy (eV)
--------------------------------------------------
  -277.051395567305     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.323908012737800       6.078944470980736E-002  0.100164940113480     
  0.385598611982740      -0.521256471950199       0.815730950075066     
  0.130940190721004      -0.317915577837449       0.870102459228025     
   1.19417263693084       0.788661151054756       0.388926923098920     
  6.915143917707968E-002  0.411875335911990      -0.794442671835212     
 -0.716434452070037      -0.638118637490879      -0.278545145558172     
 -0.110509473425703      -0.277758866065251      -0.126456815525415     
  0.443787558749239      -0.278904677212301       -1.21064704620024     
 -0.272292153143812       -1.85235221653419      -0.716010677996810     
   1.10415431685975       -1.51516911054039       0.765613967604030     
   1.71253334206552      -0.386740318848845       0.142222604068166     
  0.530670360442302       0.709689658253301       0.546496621228146     
 -0.916132047480760       -1.05534882946366        1.46916494322474     
  -2.01920551494248       0.196690102255672       -1.32180976518549     
   1.00076947140058       -3.15000905280609       0.566124130734692     
  0.297771942829418       -1.75168800668819       0.460607136771800     
  0.349125901646802       3.740705786129345E-002 -0.649660934926374     
  -1.09135408722279      -0.499098000569218      -0.230511530926024     
 -0.259841160429610      -6.490775565113154E-002  0.372662851834390     
 -0.157455336569458       0.279498095284500        1.07878784411640     
  0.394564706314947        2.34108433159900      -5.045873965150700E-002
 -0.493628173972462      -0.243553033649303      -3.136258758119666E-002
 -0.127179695283674       0.437014511722001      -0.210605894596583     
 -0.760478973938558       0.502477388575462       0.295054481382907     
  0.288387092200853       0.175478763077260      -0.478936167039857     
  0.917422645063018       0.505681114360657       -1.53456603657774     
  0.401495497535385      -0.169456549380819      -0.352899617260786     
 -8.095762904430510E-002  8.180051425132669E-002  0.428219233103750     
 -0.180401909822950       0.819570702405081      -6.629944867862093E-002
 -0.704604936322448      -7.328620474157705E-003 -5.552271518899445E-002
 -0.996263917138123       0.432256182021103      -0.118828473553632     
  0.171631981608682      -0.340770129620779      -4.878606799770437E-002
 -0.640558774959874      -3.670373746325443E-002 -2.752864668063339E-002
 -7.076081664699246E-003  0.161382695954813       0.501730492639418     
 -0.304181217088773        2.40032920594380      -0.335706228666308     
 -0.293771382988645      -5.181410631677742E-002  0.146227359352369     
  0.205798056657531       0.540411348411834      -0.717262322567628     
   1.05056154285718       0.765290714271816       1.004063224840359E-002
 -0.289278597011322        1.53629853322395      -0.134500258006696     
  9.712136187740596E-002 -3.295589402153054E-002  0.535008204048068     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -50.5108156395178       -15.2098837817339       -51.5822130156600     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   23.8087710807620        9.73163866850851      -0.118139410639169     
**************************************************
     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
--------------------------------------------------
  1.510403714707946E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.87479644166500      -0.225389732397177      -9.242192406898057E-003
 -4.276934878917458E-012   7.77408329571017      -0.111026578679074     
  2.648582513495090E-012  3.510676631440895E-012   8.10880265096022     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.88996041791292        7.45435561420642        4.31161540082583     
  0.839325394574048        7.56046887571540       0.147046527707226     
   4.79059459185514        3.51513916056845        4.12706956890388     
  0.774752333309698        3.59485304384714       0.234811152472643     
  0.891437841185026        3.54980465844873        4.44537981813478     
   5.05312795722618        3.66612332645142       6.624243707646897E-002
  0.968804613699498        7.54361680970982        4.23049515883360     
   4.69578638325019        7.53766376609989       0.369978944308316     
   2.83676867183394        5.55961932378126        2.28995142607739     
   6.81545637529788        5.42152641572635        6.17532335101991     
   6.71819878927989        5.38462452910993        2.18890794405777     
   2.88293927820228        5.52837173882740        6.26072347105381     
   2.88421445820898        1.73333085940488        2.25808630971317     
   6.92709022637668        1.45764038647432        6.39278904435173     
   6.80594392027167        1.55260428598848        2.28700012741210     
   2.92839137735900        1.73960485744335        6.35616030025149     
   2.93367006237275        5.48880608958583        4.32108885265490     
   7.13996661290119        5.34477678169466       0.209875031348684     
   6.64256131627373        5.56740242155858        4.19368792052774     
   2.91437627622819        5.56714281115089       0.163736833007735     
   4.73950464472672        4.75663061647332        2.15492711326460     
  0.971903689078195        5.24874968885175        6.18945969445274     
  0.920270136258743        5.83916469568092        2.35974075556392     
   4.91100438593912        5.79008884084202        6.37137602276361     
   6.73523541750858        1.28204938893556        4.35051347808371     
   2.60333102372999        1.55663670962127       0.382523162571706     
   2.89068984042706        1.78628013524758        4.32693976420285     
   6.99659797845562        1.54601473954056       0.279215709485923     
  0.989718539949618        1.19317027758062        2.43568342653481     
   4.97642447013626        1.19130310995057        6.55517945488507     
   4.86590791271893        1.80787964190162        2.10975033487364     
  0.973026002675340        2.05816536649390        6.29413815021913     
   6.52908312533924        7.31651092558790        2.02477015845156     
   2.61212415062605        7.51459817863287        6.08113570058627     
   7.21604069282518        3.32104427994327        2.47499431743462     
   3.32296743918804        3.60121900852070        6.32312752700229     
   2.37540770739383        3.54987406632792        2.39634984752109     
   6.38200439881384        3.39728663310829        6.13163103669245     
   7.34614512809771        7.27725160574043        6.25580893412273     
   3.25671810377963        7.47553714166822        2.23136030172227     
==================================================
     Total energy (eV)
--------------------------------------------------
  -277.173334368708     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.423501038207817      -2.959991840422145E-002  0.102159189704514     
  0.430958313759754      -0.470450118204249       0.695831110105410     
  0.207427247837786      -0.326044160432542       0.991738425038012     
   1.13697527603547       0.550404965238728       0.332697287860757     
  7.178538328336684E-002  0.287709553507849       -1.04472959204435     
 -0.737411143512757      -0.537029719475937      -0.254794219883251     
 -0.131607140188454      -0.228221662045004       3.636136048382193E-002
  0.405330266352621      -0.300047943145233       -1.17912110469913     
 -0.247166179156295       -1.57241984060701      -0.868622184055575     
  0.661689794695957      -0.651956395297325       0.792608637474211     
   1.52603136579948      -0.618714249450847       0.676257155352299     
  0.723093523465842       0.881508116178792       0.732177413155682     
 -0.972044998299673       -1.59236108157306        1.44047933242322     
  -1.77722287165956       0.150805076009891       -1.23451388687205     
   1.03474004317799       -3.17092397214369       0.623096797779911     
  0.405174527877788       -1.88961209512209       0.166751514055515     
  0.369090969900825      -0.127001112559922       -1.12633516578693     
  -1.13294707919065      -0.625662275788926      -0.477239817269650     
 -0.117610317234832      -0.261361436668964      -4.060052385619163E-002
 -0.269006704163095       6.998149272657789E-002  0.703883494725051     
  0.483552341655838        2.27191339510261      -0.193492844670739     
 -0.900870909680026      -0.243050583675876       0.164771921705849     
 -0.305366560490203       0.278309635956612      -8.448623684085936E-002
 -0.219671868126182       0.201830043159322       0.215622908626261     
  0.222074999636554       0.364769784650480      -0.181327640236200     
  0.617053373473648       0.431368898107404       -1.67215863334200     
  0.488371615219666      -0.185234345187043       7.187189084333814E-002
  2.184480895499272E-002  0.295882658962904       3.412805063730253E-002
 -0.684435147821674       0.968033523247474      -0.409267683654243     
 -0.491351248779932       0.154528001842764      -0.117986474191716     
 -0.439478272673314       0.636328396176318      -0.129605472082423     
 -0.177211955238960      -0.116508476165450       0.296649818037353     
 -0.562709441070453       0.263740136927031       2.684491184160354E-002
  0.131932979071137       0.238912543408246       0.652281411294326     
 -0.181189967710197        2.46896798896674      -0.326047711890963     
 -0.124987844370476       0.137558126335184       0.297027490672586     
  0.257453222569464       0.869572035105554      -0.581579818031370     
   1.12342896296612       0.679561303646161       5.995206507517448E-002
 -0.491458084614745       0.664529640614872       6.484404234302413E-002
  6.585526237799254E-002  8.376208641213247E-002  0.747211118575069     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -51.3545996052784       -14.7616675184606       -53.7623085545541     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   22.3026307534845        6.85313912023290       8.352029078523135E-002
**************************************************
     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
--------------------------------------------------
  1.510403714707946E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.87164887798645      -0.219705325252543      -6.417884711321114E-003
 -4.276452564741077E-012   7.76880841011577      -9.894288610534760E-002
  2.648017955724388E-012  3.513503212279522E-012   8.11318047369383     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.88765521080200        7.46258194867321        4.33208992593496     
  0.848197216585166        7.56109879565704       0.181822943473944     
   4.79151121629047        3.50942878400387        4.12950005483808     
  0.776209835787534        3.60086236470652       0.227667505021426     
  0.893365882962614        3.56497966168627        4.46923424730005     
   5.04583085872388        3.64946289941017       8.144340256493447E-002
  0.960295145295435        7.52227474011834        4.24478980386936     
   4.71846201011465        7.52659349029002       0.362599856965187     
   2.84274963193019        5.54260443436417        2.31356410558824     
   6.82502013781226        5.41518386438112        6.19988157747444     
   6.73110811736082        5.38927206167170        2.19478201726996     
   2.88942479206658        5.52887293489079        6.29510401816389     
   2.88413131355120        1.73904161656240        2.27369215680362     
   6.90856757468851        1.45613553917485        6.39303282779317     
   6.80232765669227        1.53214058545754        2.29987073325703     
   2.92113032350393        1.72897496405855        6.36753794893383     
   2.93985751645583        5.49531969881067        4.35445300074930     
   7.14799888577070        5.34481108224192       0.236553410326320     
   6.60702486557127        5.60364073140818        4.23157643307610     
   2.92185299625598        5.60877736043592       0.227251057076198     
   4.72908930405663        4.78610379961940        2.17591159777916     
  0.975517049345726        5.24157057461724        6.18528176612958     
  0.932934178641286        5.86959170265516        2.35871654237346     
   4.88640342197863        5.84164027711480        6.44480564104712     
   6.74405903041161        1.25175151248221        4.33774669629867     
   2.64911170667618        1.58136833549890       0.362327064807857     
   2.90715048586147        1.80282656741511        4.29531721195609     
   7.00308477857422        1.51205592446659       0.295518294421885     
   1.02961263138166        1.18245358774786        2.46670081866925     
   4.95063819261275        1.18153345640959        6.56671940305188     
   4.82730782476319        1.77416995771067        2.11732931626161     
  0.986004393055030        2.02687404906190        6.24798002079721     
   6.53101750545823        7.30197548141601        2.02347277990722     
   2.58850557235023        7.51773298435564        6.07943500886327     
   7.17844336256851        3.34955774665177        2.49468829953833     
   3.29993164188053        3.59068692341472        6.32955190937862     
   2.33930214958357        3.54737946388185        2.35767263255958     
   6.37848158921152        3.41673234486832        6.14386228943427     
   7.35530718271721        7.32472125500769        6.26158393688982     
   3.27341883678662        7.45073576499498        2.22464878449510     
==================================================
     Total energy (eV)
--------------------------------------------------
  -277.391895087560     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.543585025105315      -0.146613191586696       8.317534704020173E-002
  0.489968891715092      -0.426076177404485       0.549805350557852     
  0.305446285085862      -0.242598004798125       0.985266982283057     
   1.05882960055429       0.335339645914971       0.307321900468231     
  5.433340902622946E-002  0.166580515723252       -1.29957823712614     
 -0.746630574095449      -0.426090370483390      -0.153164944329511     
 -0.143117858587250      -0.185777290395155       0.152461246984554     
  0.272884491921129      -0.302635088923418       -1.01000675045522     
 -0.264374440513511       -1.03172658575542       -1.02324731126574     
  0.253392830832067       0.153480753968897       0.784243227337745     
   1.29789859707146      -0.692237799797831        1.06487278160482     
  0.729988882923424       0.963799915555661       0.734272528725360     
  -1.03165147608627       -1.78692998488560        1.01431133627119     
  -1.39284467299697       0.312770261200024       -1.05608033692124     
  0.995068238123106       -2.25809751783597       0.623678561046135     
  0.502784552105543       -1.89415671911166       5.301321166044402E-003
  0.365682128186596      -0.227297434530798       -1.20157777249326     
  -1.05892060079396      -0.644562974969163      -0.721622807192469     
  4.519169362192687E-002 -0.416746799110255      -0.242637258828239     
 -0.403512328122984      -0.133182583783894       0.235366511294634     
  0.565559929795418        1.90365677956472      -0.259522413806512     
 -0.915896567245757      -0.136445471811056       0.350350770835030     
 -0.399328673790635       9.947584868544057E-002  6.301985621083781E-003
  0.140938285841318      -0.141557111964359       2.882009501338646E-002
  0.138977331869605       0.548394542938190       0.103027462106496     
  0.326783251603642       0.314853761979548       -1.39871831620126     
  0.538459452165361      -0.171482148400884       0.433199842855026     
  4.429663821441688E-002  0.491082268806301      -0.338164710171311     
  -1.17647295536177       0.984577937497327      -0.656064494659994     
 -0.228052757768447       0.359887743226528      -0.202299180260361     
  0.411738966065498       0.804244788012633      -0.110844802842711     
 -0.613700779217737       7.811481769165105E-002  0.509473897153536     
 -0.435581984818596       0.533919089398897       0.108772276440183     
  0.248272077919592       0.156750700530444       0.754617071911512     
 -0.228687892036966        1.55366065543037      -0.360590564212545     
  3.448960594112117E-002  0.321766813456461       0.381970880549115     
  0.323233139978743       0.931754173427786      -0.427899652128089     
   1.06061864877602       0.425185161286886       8.732269379280143E-002
 -0.625677024957824      -0.279923309603371       0.284110679514687     
 -5.652331686838061E-004  0.105516802347687       0.879105801211373     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -51.2211083508971       -16.7611583941826       -58.1452320779447     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   19.7909609684777        4.92590862356948       0.166574286744690     
**************************************************
     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
--------------------------------------------------
  1.510403714707946E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.86689116903177      -0.212181609669440      -3.652228710270971E-003
 -4.264609322587163E-012   7.76424932441825      -8.714658045813022E-002
  2.649757071809026E-012  3.514904180687590E-012   8.11596305180892     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.88343784826040        7.47196027758787        4.35203540053268     
  0.858562507819802        7.56086133723034       0.216888612672196     
   4.79239402011163        3.50502729453295        4.13542125862504     
  0.781415184536873        3.60983001351190       0.221562507768083     
  0.896416087085571        3.58170632848103        4.48845286473014     
   5.03483363183126        3.63267781168400       9.535253800364620E-002
  0.951359355086996        7.50031953181979        4.25917305904116     
   4.74116805696577        7.51664342841760       0.352361477659733     
   2.84735891166218        5.52437882448036        2.33451498336503     
   6.83382249416775        5.41173193089853        6.22511051189954     
   6.74490911409352        5.39645696854451        2.20215812608155     
   2.89695884581862        5.53224320137264        6.33145844704615     
   2.88142247151926        1.73989716230233        2.29072142302172     
   6.88617902717598        1.45713752933414        6.38918204678365     
   6.79962985716407        1.50762044217880        2.31389232367322     
   2.91424198080468        1.71615303211119        6.37874199531895     
   2.94991969707021        5.49699900622208        4.36843706284633     
   7.13995456061221        5.33919209845047       0.249008543059958     
   6.56932347191740        5.63876319500325        4.26380036742035     
   2.92435736504200        5.64732033271175       0.291124111345735     
   4.72266257923292        4.84432839178466        2.19372655606046     
  0.963505144850400        5.23446325085993        6.17913307007651     
  0.941505861823820        5.90137976534875        2.35636909567456     
   4.86260803240778        5.89266275979297        6.51700889854437     
   6.75650526982105        1.23270290362698        4.32108155503646     
   2.70132331772001        1.61370504544204       0.322097757039141     
   2.93410054509290        1.82046948415145        4.27138168835990     
   7.01049104857438        1.49131493381110       0.310310563394295     
   1.05075862925951        1.18701011065246        2.48838357756721     
   4.91469912271121        1.18162356251857        6.57418145320660     
   4.80031604049857        1.75238482104097        2.12861657425371     
  0.996565191511512        1.99812033270377        6.20854503189037     
   6.52563904880779        7.29352305207930        2.02343384695831     
   2.56663264118881        7.52125226964554        6.08506403364178     
   7.13406023038645        3.40356817213932        2.50841439266874     
   3.27633980493014        3.59123475706783        6.33883672822884     
   2.30415014583573        3.55754935541643        2.30991155143537     
   6.39282091819973        3.44518676436967        6.15436103132743     
   7.35474749088518        7.37018782381175        6.26994430042995     
   3.28786495310617        7.43098750905983        2.22798248639566     
==================================================
     Total energy (eV)
--------------------------------------------------
  -277.579625839950     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.662222144689945      -0.274809861449640       3.333995516065333E-002
  0.520424468690842      -0.406985290988591       0.399546695025183     
  0.433848492373528      -5.646691212306600E-002  0.870328964466550     
  0.951076412848339       0.176776599002817       0.294573724685353     
  2.664428901071333E-002  2.799693980234753E-002  -1.54868556524998     
 -0.721978229397983      -0.322765814887688      -2.197674564967506E-002
 -0.140288227589154      -0.135389376784101       0.218513374673699     
  9.884982356351453E-002 -0.259202555440653      -0.702417229016963     
 -0.229071511794253      -0.349954948574835       -1.12793418483112     
 -0.151326141373200       0.815909409454518       0.701393948525422     
  0.934300300418369      -0.632975152785690        1.32381350428160     
  0.447819122702801       0.986420784546857       0.523319135722420     
 -0.893371418757073       -1.71863976899017       0.344755220783273     
 -0.982562488916073       0.642026333065771      -0.825832158743478     
  0.861226557082539       -1.13537588367186       0.461542047226923     
  0.432133155824843       -1.70085003577971      -8.563749603652347E-002
  0.323847486696062      -0.271777648315180      -0.933370521723727     
 -0.888347845040247      -0.555052640295159      -0.938078622750450     
  0.224752032924806      -0.517329245799494      -0.183144897365114     
 -0.525374252074832      -0.304789209920946      -0.303341130406433     
  0.737700672292602        1.32843062584301      -0.265973866759997     
 -0.643872314457980       4.145166085600405E-002  0.517837248349778     
 -0.536771680675342      -6.047938936738325E-002  6.822169707095870E-002
  0.439953292654000      -0.506431732796493      -0.247447443593548     
  3.540453216936992E-002  0.685886372296215       0.250230469841432     
  8.422993436991055E-002  0.153182804652619      -0.885456500288148     
  0.517317239358636      -0.157771918946095       0.736143762454778     
 -2.677487792398730E-003  0.638954372167733      -0.475036745180417     
  -1.57178910507065       0.875583786401999      -0.766781800676594     
  1.306516519097377E-002  0.568393602514403      -0.324817916942286     
   1.08445600376166       0.932767469532452      -7.182935907823591E-002
 -0.804976834261926       0.207725291554524       0.650594699001833     
 -0.261261036994678       0.438537298161449       0.178746180237182     
  0.353563653297596      -6.391165982708585E-002  0.778672478949543     
 -0.203006822343742       0.628303887604088      -0.354665901177064     
  0.197603493067562       0.428773523025552       0.374133836978979     
  0.421880968040098       0.787952980022098      -0.192139392079516     
  0.831968225612063       8.712006680799730E-003  0.106344963736399     
 -0.622400715235361       -1.03644704445035       0.452901905675588     
 -0.134533798637229       9.083219992371058E-002  0.969915522951572     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -51.2552743191566       -16.5365338964690       -63.4244699920679     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   17.5772811267607        4.79873797076910       0.102528937088318     
**************************************************
     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
--------------------------------------------------
  1.516388488651947E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.83267118567799      -4.141174203417944E-002  7.282220067114600E-002
 -4.423141914202717E-012   7.92826322540802      -0.178498720647366     
  3.003556190114283E-012  3.257457920720645E-012   7.92847442638008     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.35367680422084        6.86783023550811        4.21352141717588     
   1.28314446753483        7.11365275655545       2.349157113991978E-002
   5.19603639035528        2.89716553010911        4.27461254394785     
   1.09624474751457        3.13124762532956       0.204384991931817     
   1.18595725147101        2.90443236346387        4.08075768755082     
   4.92265125977709        3.15368957397388       6.445082254538748E-002
   1.42718318126605        6.91863469066300        3.97232913608393     
   5.05310906587863        6.94107885135167       0.227373835523006     
   3.13946559755066        5.01550096829045        1.96308428620998     
   7.17002164893743        4.98967760860270        6.22140624014564     
   7.10193191286577        4.99628974275627        2.22390584869500     
   3.15101872973738        5.05120422918284        6.05183733849972     
   3.16102006068678        1.05977803564241        2.10282845381092     
   7.14089348001451       0.968771810124167        6.24125924636249     
   7.05907842171192        1.00532997082884        2.27284668880524     
   3.22257600155645        1.04393004950657        6.08633283642186     
   2.61482517159268        4.72100629742462        4.10549977861081     
   6.81243602586730        4.72052717821983       0.200474068535464     
   7.27600585375480        5.12698693153185        4.24384559174248     
   3.53606551861002        5.22556183349004       7.709584479888848E-002
   5.00068055800204        4.75644571178980        2.29971863162183     
   1.29199738798979        5.16257841602103        6.54077950738331     
   1.19345262742498        5.23023855380096        1.83293955003627     
   5.17754367159703        4.84065986982985        5.90460196049408     
   6.87797828548667       0.822944048108018        4.21727351034852     
   3.10649894721800       0.875389609986565       0.119966297095405     
   3.47656849268589       0.935470044974777        4.07306041871056     
   7.25774228753114        1.19763419276891       0.360531252078500     
   1.20782394194122       0.799249567333060        2.34745092707091     
   5.21124836626130        1.24066159611642        6.38314170981116     
   5.11019899738845        1.24536810209817        2.14920226216429     
   1.33615113308055       0.753056900267990        5.84026678542166     
   6.87715213207276        6.97900250275108        1.83150029412531     
   3.20370186725679        6.96784594380868        5.84321156921814     
   7.29259331627948        2.97506596153428        2.54813091041842     
   3.16874785044339        3.10198875345381        6.19765532032617     
   2.92389173831625        3.09887478376911        1.81369617135950     
   7.47059205017293        2.96015730777192        6.00108517902322     
   7.05910154307005        6.99198104025202        6.30385393107572     
   3.26187369992980        6.94698901457966        2.01538842556036     
==================================================
     Total energy (eV)
--------------------------------------------------
  -277.935653010562     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.672933801814625      -0.115365254372297      -0.296393119174556     
 -0.469984371075708       0.145831998234882       0.334162427830636     
  0.108342399916368       0.182124238980412      -0.414994537810312     
 -0.282684766843975      -9.872521187071061E-002 -0.414197247933362     
  0.372800928976992      -0.545352745883976       0.322877146127769     
  0.588230659911893      -0.663156937909171       0.585375854270495     
 -0.361875783272093      -2.243798539539357E-002 -0.219598905306017     
  0.937048948013393        1.00708679635953      -0.586338301875519     
 -0.743081352905776      -0.403549841219829        2.08045816898986     
 -0.172975635903118      -0.495871086695698      -0.758520344025508     
 -0.926164683599529      -0.567942356509197      -0.817099869287906     
  0.325284344255064       -1.02583900871461      -0.617561988938599     
  0.462544864902610      -1.387505322445231E-002  0.570137541892421     
  0.730741065763893        1.20189915518219      -2.702764301785082E-002
  9.925278051776178E-002  0.115712862202605      -0.391896038846454     
  0.323299367365895      -4.901518190260690E-003 -0.216350946695169     
   1.51284722758405        1.27926727028537      -0.442626041838151     
  0.320527344614366       0.165515535716810       0.549811829956550     
  0.368715830505647       0.469761285054819      -0.485113626363576     
 -0.616009653940237      -0.572489517263189      -0.275098623369188     
   1.51491095068757       0.107804687247782       0.760650177984525     
 -0.960757405513820      -0.261244503668905      -0.259290034418879     
 -0.239249810012213       0.110110049475445      -0.343263848941918     
 -6.595439394580677E-002  0.180330173643638      -0.283643296407348     
  0.207820499883405      -7.932749220115519E-002  0.647152269760681     
 -0.277331655997637       0.219186579059796       0.434229830750364     
 -0.369481069124104       0.635348998140852       0.742075548792212     
  0.355647968766612       0.124906753392656       -1.03898863467750     
  5.171198243014387E-003  0.167153612939811       2.024886756669181E-002
 -0.465097603640216      -0.214989278729756      -0.247604095473460     
  0.185550720795116       0.280201328413103      -0.742173467533947     
  -1.09517123499878       0.782525470437374       0.446343647695897     
  6.584970362078373E-002 -0.604345791245669       0.670078667771274     
  0.882600228970732       0.154631925340975      -0.226484097286780     
 -0.353857852004595       0.536155180840794      -0.639210094808263     
 -0.431274727140536       -1.07782714991422       0.156726644567777     
  9.548666196562130E-003  -1.20367873797831       0.264085828348603     
 -0.666637630670595       0.139199842828357       0.392824336902012     
 -0.517082629824331      -0.803827242886042       0.254634061876458     
  0.309093266354448       0.770110747729176       0.510405215258141     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -4.09016255259851       -27.3624051024412       -40.6698478782893     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   12.3550516620759        16.4809516694602      -0.736700045460768     
**************************************************
     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
--------------------------------------------------
  1.516388488651947E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.83252378062648      -3.509516150755697E-002  7.668205370725797E-002
 -4.452216356067371E-012   7.91872223779124      -0.168124304353776     
  2.967853534373856E-012  3.272187638217106E-012   7.92174184532791     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.33557592738023        6.84234951963671        4.21318356358569     
   1.28972921626836        7.09993844022094       4.603409062959418E-002
   5.20115577856793        2.88304920467549        4.28064950458334     
   1.09545694791936        3.11051598962257       0.233480864126419     
   1.16325606283803        2.91438397262340        4.07829498705780     
   4.92073372777887        3.14792948383184       7.116727015349820E-002
   1.42451104625300        6.91957506299039        3.97979847293778     
   5.07440276342635        6.93808556427832       0.225600295159661     
   3.13602176660989        4.99310853265672        1.98232363698287     
   7.17263338416041        4.98588773129311        6.22333781848052     
   7.10253520421304        4.98654715470940        2.22957648894694     
   3.15540395691260        5.04858560001474        6.03972895935231     
   3.16485125055661        1.06502232125331        2.10845819971199     
   7.14840113234957       0.973177792952992        6.23081714208822     
   7.06278252518579        1.01191209349136        2.27365934420732     
   3.21813890190341        1.05511558686814        6.06209638363858     
   2.57594607515914        4.71704230877182        4.10196636291942     
   6.82241500901582        4.71750610703891       0.215557219721658     
   7.28985063189723        5.15255516791632        4.26990437328010     
   3.48453500872003        5.22153081611503       4.897288602579709E-002
   4.97356205336805        4.73734997660378        2.29285910852143     
   1.26043973699047        5.10677565992776        6.56857097161184     
   1.18436967218524        5.26828756293061        1.83367886646975     
   5.18089745103901        4.81580884871987        5.89946253050754     
   6.91908459914617       0.810080483885534        4.23935044740100     
   3.12111761619683       0.902302447195024       0.175088243318659     
   3.42553163772311       0.928590742044267        4.08105021583283     
   7.29613067909714        1.24502218040942       0.328321823839227     
   1.23284867277992       0.812942079185030        2.30392737105091     
   5.24699553369863        1.23112623950535        6.32326696965661     
   5.15509119553049        1.22045187782374        2.20334244038048     
   1.39969853771249       0.758174427508136        5.81627552401104     
   6.83483060332009        7.00074110511524        1.85255358439164     
   3.17428850245611        6.94564171360136        5.82428481019818     
   7.26245118715320        3.01733822062810        2.51352936567896     
   3.19819759782825        3.12080360758312        6.18587806694327     
   2.91990990728488        3.10266555494741        1.81769464911986     
   7.52238794515653        2.97044252037591        6.02829451855192     
   7.03549868174507        6.95970243503074        6.32433249620804     
   3.25716039467423        6.93863690418647        2.02148639583351     
==================================================
     Total energy (eV)
--------------------------------------------------
  -277.741290421109     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.524878568373961       6.803633141359698E-002 -0.336483572845116     
 -0.362878481461614       6.689456058836833E-002  0.216356559260245     
  5.905294602046950E-002  0.179491732296501      -0.439066655496968     
 -0.222104984188531       8.531717384477877E-002 -0.551800307106161     
  0.350927490934605      -0.639619488228631       0.206458491501548     
  0.607802155728612      -0.579455733447638       0.506412529324611     
 -0.435287313412294      -4.348272517980589E-002 -0.420074730477276     
  0.508128309954227       0.697986011366388      -0.551105459947942     
  -1.24542808859766       0.332805411641232        1.56071401330084     
 -0.168455060653264      -0.616849625917390      -0.538402234555266     
 -0.992444591486402      -8.093850109598645E-002 -0.800113326153421     
 -0.364776756529240       -1.16370773066591      -0.541782266855519     
  0.687863406706722      -0.114279808040565       0.837276879698945     
   1.25444724490426       0.948438859895019       0.112670906630085     
  0.497009978340445       0.273883475026776      -0.594945340230457     
   1.24722478261822      -5.667042159788015E-002  0.508718500741529     
   1.70031721783541        1.33535650382422      -0.714143589104156     
  8.919909982053803E-002  0.168298852434477       0.479958698168362     
  0.323277672934499       0.342636573289650      -0.729600933344329     
 -6.755122564310702E-002 -0.332475881594701       0.605207560698224     
   1.90408535011292       7.897676054207402E-002  0.841049628108659     
 -0.343650362506737       3.758173835588238E-002 -0.408149708177992     
 -0.156183572891700      -7.763310474162395E-002 -0.219484252085422     
  1.416088841146106E-002  0.254383422931164      -0.298044849314506     
  0.238156396209480      -4.697832590710600E-002  0.168953557079490     
 -9.917867071393904E-002  0.146419830597169      -0.667524042136383     
 -4.476386733576556E-002  0.699369260489944       0.484738519651787     
  2.095287340552887E-003 -0.247204911950257      -0.473647800742506     
 -0.412146395762237       0.161446046654537       0.157233258139482     
  -1.04000638243469      -0.101496567909953       3.231056009930919E-002
 -0.524440246989588       0.430434973342323      -0.754350468246025     
  -2.40344988139070       0.802279247955486       0.591470359388883     
  0.313489903915756      -0.973586532458925       0.685256534126686     
  0.983459577689345       0.452677233625681      -0.136539836938967     
 -0.102716192563272       0.145560902771027      -0.307390954134239     
 -0.442332639174368       -1.50858156342766       0.127626647271889     
  4.664747573295612E-002  -1.39876906883453       0.370619704333710     
 -0.912911732848539      -7.447852901465697E-002  0.244888688298542     
 -0.363266896503856      -0.222069478380678       0.236794138797334     
  0.401592766753073       0.570629298493334       0.509023875377658     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   7.34435998236893       -25.5525446809522       -33.7418295898566     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   11.9619925510809        17.4243660139876        3.39768860345314     
**************************************************
     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
--------------------------------------------------
  1.516388488651947E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.83320735405100      -2.876603354325825E-002  8.088541091238269E-002
 -4.443908713341897E-012   7.90867356179927      -0.155834852267539     
  2.961122453068934E-012  3.269661183432917E-012   7.91295856951607     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.31714060592655        6.81651308556074        4.21088767827942     
   1.29588997318035        7.08611831833018       7.018366555762875E-002
   5.20668387273110        2.86830424215309        4.28363800065510     
   1.09355690194728        3.09081163709483       0.262791164543516     
   1.14099158383772        2.92232897085533        4.07699173621386     
   4.92139009170076        3.14116617793848       8.034151978522416E-002
   1.42140365782672        6.92094231062685        3.98809445553792     
   5.09902465486984        6.93648848590142       0.224544455457620     
   3.12964179117805        4.97044213357926        2.00575466171946     
   7.17641580911137        4.98267203826565        6.22328556837123     
   7.10154735356032        4.97712270024690        2.23448213641624     
   3.16011790881193        5.04137491343928        6.02815251478190     
   3.17101391636014        1.06865222633484        2.11621097334083     
   7.15957901940675       0.980986832650257        6.21994165123039     
   7.06950531340596        1.01795969234670        2.27090693011096     
   3.21688014014516        1.06665061372661        6.03999171667615     
   2.56543257205916        4.73473132298286        4.09214641411171     
   6.83675941390913        4.71605977105418       0.238366510100468     
   7.30904835718619        5.18286969694014        4.28704074926981     
   3.42846925597080        5.21392081916393       2.616822765329105E-002
   4.97162476417112        4.71940664503749        2.29902222135171     
   1.22575663529011        5.05233020860767        6.58695087454335     
   1.16932500016668        5.30325771234681        1.83074386165102     
   5.18340822485192        4.79861226821386        5.89145021693528     
   6.96838938420270       0.795005606487365        4.26544001297072     
   3.13022421023767       0.932910210066424       0.219364554451461     
   3.38002786765673       0.932720804006643        4.09736097289823     
   7.33560882631904        1.29067994396625       0.289602563041596     
   1.24993542811507       0.829858608633167        2.26417996128143     
   5.27500399428568        1.21819683851062        6.26774039974662     
   5.19000555670306        1.20061617410824        2.24597006575143     
   1.42530255348912       0.776168055824729        5.79959700736468     
   6.79757214701552        7.00709778469988        1.88390172144129     
   3.16064112974526        6.92983347512086        5.80746080851607     
   7.22898166917752        3.05795147873624        2.47483176370316     
   3.22305364698669        3.11685985332834        6.17262109295337     
   2.91700844369641        3.08254498550671        1.82657202676981     
   7.55905473379602        2.98088942180940        6.06147500191992     
   7.00509937186423        6.92259009208950        6.34818964597107     
   3.26213314369732        6.94330280785159        2.03642828871184     
==================================================
     Total energy (eV)
--------------------------------------------------
  -277.508827207967     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.422550557811184       0.238590523338105      -0.391413831404190     
 -0.233406588311535       3.233184831798466E-002  9.175475994766832E-002
 -1.048846679078350E-002  0.198171598902097      -0.481955609426529     
 -2.872174901012845E-002  0.293881123651943      -0.648429703782310     
  0.437198037694231      -0.578900683881967       0.110231850316395     
  0.575861718881040      -0.482134396391756       0.466835916665115     
 -0.459062294851614       1.947548340707270E-002 -0.583059876588680     
  6.756900591121805E-002  0.421692890789503      -0.478283824181125     
  -1.22877549505793       0.904125069971415        1.20852998665098     
 -0.308484032859298      -0.730985581438079      -0.251000436576128     
  -1.05165229702879       0.518218707111334      -0.749439205780350     
 -0.779080236760734       -1.22071937795738      -0.530662874209615     
  0.836019839397810      -0.240891494550161        1.16355728902368     
   1.54560401363242       0.667982676104369       0.276185786251040     
  0.846810831858829       0.335954875965563      -0.564286612031135     
   1.75197739428058      -0.162974371976840        1.13880729534313     
   1.64487349413963        1.03659079182659      -0.864521007703933     
 -0.160803543564210       0.161464385041769       0.268179284584865     
  0.271456486773432       0.150503762400195      -0.868575853578212     
  0.358294454513788      -0.137578048194363        1.36126306199186     
   1.68635365043645       9.350353550799768E-002  0.791907146751394     
  0.328109891548690       0.370082697075194      -0.560714430522201     
  8.444201691244987E-002 -0.294152059881492      -5.770176004574585E-002
  7.353091941224478E-002  0.279087684424247      -0.275561602609734     
  0.239216622033778      -5.394921195972047E-003 -0.348183921832270     
  4.659300972488435E-002  3.734453044332801E-002  -1.47760008810806     
  0.227900796201630       0.763054973788780      -5.667511770058597E-003
 -0.404055199180074      -0.698552090464446      -1.149331405599932E-002
 -0.751090419381551       0.141154283488019       0.259014073385229     
  -1.50544214135276      -1.448939265351030E-002  0.281584289321339     
  -1.09900146363767       0.554980243810588      -0.742691339093071     
  -3.01767314243654       0.700892307112146       0.691144282032454     
  0.534375014716815       -1.17409685690335       0.624776597138764     
  0.969652317798229       0.576581517211238      -4.634979168696090E-002
  0.173618938729152      -0.378347835724220       7.046270835355840E-002
 -0.468176151925808       -1.54576917463729       5.391857669670846E-002
  9.754586153442052E-002  -1.26116580735663       0.479378628304985     
  -1.10159532846782      -0.223702945777529      -3.283823730235237E-002
 -0.206784804993856       0.356009161703321       0.209474023906804     
  0.439824102686628       0.298411143803092       0.424465554915081     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   14.9393344757742       -19.8254152050003       -22.9118247704283     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   11.6953176460354        17.5518365251991        4.61724062783442     
**************************************************
     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
--------------------------------------------------
  1.516388488651947E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.00987121300095       2.852483925383422E-002  0.131184777977126     
 -4.258297920931783E-012   7.83551215323922       0.139582788905333     
  2.815717483923477E-012  3.476768137919198E-012   7.81084613932170     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.19745271539275        6.81466087776011        4.18664855176269     
   1.33825790223777        6.82293600356011       0.156500313471660     
   5.27209841401993        2.89074312053920        4.15681035476735     
   1.25950159408242        2.96154430628546       0.307497735197764     
   1.40820285559626        3.12712112090089        4.30685562645392     
   5.24902562088678        2.92836994897287       0.389441030464159     
   1.20879623251645        6.96847392106392        4.23130918221450     
   5.42570916129328        6.95822511914802        8.01065331617178     
   3.30651958999189        4.95446485068173        2.26021266217892     
   7.20777934692131        4.94807868757875        6.19510443840631     
   7.33579837047468        4.89112568328841        2.19451015084682     
   3.26081701575150        4.91500224577101        6.36006861337373     
   3.23644744808358        1.03463896264578        2.24190767599699     
   7.18640824371720        1.04749763987186        6.17056993100691     
   7.24673053024570       0.980364967547970        2.25456668729387     
   3.20011643368337        1.00801551192333        6.25252092359372     
   3.09331205171848        4.71043279618315        4.30775258750885     
   7.11262218694246        4.83958568592734       0.320017378724305     
   7.33892523366021        5.20510661257851        4.20371217350722     
   3.59708359905576        5.40550625910804       0.374755390857423     
   5.29956549202567        4.59169487342032        2.41484998232765     
   1.15355562646787        4.51946274567664        6.53934820146682     
   1.31755215599161        5.11387177876618        2.02499727310089     
   5.22876629034218        5.06833567008871        5.92900766006388     
   7.53325094301679        1.04279473770425        4.23593413217649     
   3.53354093238000       0.663934152076017       0.421288556555250     
   3.00355377436115        1.12585414076785        4.24434133744139     
   6.96011487604476        1.19483870377150       0.232522767437895     
   1.32413175373837       0.905944658640916        1.95000793946167     
   5.32319325755390       0.735596248454738        5.81846918338505     
   5.29291121782330        1.02427559239471        2.64749088665295     
   1.26533428513099        1.21662290967015        6.37410807866035     
   7.01952184984052        6.90224965207104        2.14920407700718     
   2.99822501101595        6.88603133741507        5.97947674061395     
   7.27550700206374        3.01193446163864        2.36764588122514     
   3.53937943141983        2.94583480459717        6.66711176283403     
   3.22426491985148        2.98216280943196        1.94100263762515     
   7.12245057175352        3.01441804292432        6.07388819564936     
   7.38290967629076        6.85379835149590        6.31229852724831     
   3.29870922786828        6.90084894790075        2.63268552764739     
==================================================
     Total energy (eV)
--------------------------------------------------
  -277.453721487796     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.173795829043577      -0.202087030349993       0.118016476647666     
 -0.233963457019944       0.331972623498802       0.560156884720529     
  2.932924263677795E-002  0.348389219651608       0.874983379764062     
 -0.270469661967282       -1.06872074611541        1.11607627792564     
  -1.28666551078512      -0.968087593246636      -0.117488441492868     
  0.702032465900495       0.464655626185958       0.627780893934821     
  0.298006100276688      -5.714134714104275E-002 -0.422231159455725     
  1.600440217999636E-002 -0.275101281594514       0.287734945583902     
  0.309223246608768       0.310444327977698       0.801640421380231     
  6.267226581625993E-002  -1.08976176996173      -0.381371925902049     
  -1.06441160832053        1.58010109693112        2.36091728010803     
  0.176709431393719      -1.477969604659339E-003  -2.00731892671028     
  0.619415036100497       -1.07902623590231        1.31359856496696     
   1.57101836179470      -1.742593254773797E-002  -1.32640696297559     
  0.500496577352095       0.879036415219851       0.119649909782418     
   1.21353064294357      -0.335225895683294       -1.00745539209528     
  0.231596503231220      -5.541662916777364E-002 -6.060309437996581E-002
 -0.643714952747232      -7.638909138853649E-002 -0.356850269334200     
  0.676402633743213      -0.406727609757086       0.120881854359321     
 -0.692420807109993      -0.769864584925431       0.127971221326958     
 -0.402327246596074       0.923376390367471      -0.180032667325342     
   1.35932306886550        1.91077872512178       -1.72928964509245     
 -0.291512875886747      -0.309232393890698      -3.596133229932909E-002
  6.751286364883634E-002  7.004979008266796E-002  0.570425177935657     
  0.265925449894586      -0.277870804470759      -0.411911987416069     
  0.116034821594341       0.315605753710605       -1.86083991447585     
 -8.060800099113215E-002   1.06745984340716      -0.117303930578088     
  6.634920450500963E-002 -0.326427628378747        1.49960617050793     
  -1.07143469092676      -0.190328884455796      -0.210022349814239     
  -1.51884269516976       0.316768823881228       0.598531040796313     
 -0.641649335677152       0.352528129395671      -0.920047589785049     
 -0.281305764639360      -0.176493718737203       0.131119757748612     
  0.396045723895170      -0.318522285315149      -0.128346822652765     
 -0.126805367946007      -5.762554740911758E-002  0.498224971035958     
  0.824272851279520       -1.41752035174957       0.110399266528945     
 -0.930739597218054      -3.022940252318443E-002  -1.04015948331444     
 -0.287359175465449       9.954467351673184E-002  0.210386534401321     
 -0.537954745243564      -0.198893726232914      -0.367850304109880     
  0.650881522160614        1.02800910201299       0.460536160041420     
  3.747161460980214E-002 -0.292901913735793       0.176054679479367     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -53.6635345639386      -0.517916849028545        1.87251788533186     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.557030277743324       -15.5462648216844       -4.54787406604035     
**************************************************
     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
--------------------------------------------------
  1.516388488651947E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.86581479356520       0.237257683160901      -0.125585060421064     
 -4.627429485854092E-012   7.88113127758243      -2.727788680518354E-003
  2.185115983372557E-012  3.855463705957996E-012   7.81690500137397     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.16582522819923       0.565470312251350        3.69249050772657     
   1.05173775434656       0.155463395209480        7.54005015566661     
   5.04691548236564        4.51115552752310        3.55653605769256     
  0.937957219041119        4.15071870339697        7.67017844653334     
   1.07839340298547        4.12452267477691        3.65305041950043     
   4.85090165136530        4.18634730811085        7.46279015112411     
  0.995035035415174       0.225959061059521        3.76160373769617     
   4.97172335952249       0.172171714107833        7.49428140996383     
   2.91654862849333        6.30843705277118        1.70142074948211     
   6.90358095336938        6.25173399713913        5.42728771493010     
   6.85967683660232        6.25173342301601        1.63461269960217     
   2.97949796350536        6.15221163976671        5.51921893510593     
   2.97920177795178        2.28598842700179        1.65370082526262     
   6.93310821660215        2.41840243886867        5.35107720575156     
   6.82171344097616        2.38462574583345        1.53930453401801     
   2.88331448835609        2.36942115985758        5.48241643113717     
   3.17998066485725        6.10692794172897        3.59709531379232     
   7.24324155385399        6.24122624775486        7.43135996592932     
   6.63840153514413        6.42592923653617        3.55483316334816     
   2.75053742400781        6.34528426622411        7.53271895812862     
   4.87441000707361        6.08928453154108        1.56174080717461     
  0.923167263501111        6.26498165762374        5.53387223542794     
   1.00115823772742        6.23550556536132        1.85714375790552     
   4.97135118320003        6.33567134653555        5.63858546955422     
   7.19688390959212        2.32540959187758        3.45391300307930     
   3.10145751336009        2.11111113120196        7.63085910921610     
   2.89226065505497        2.52379929266107        3.61534145011189     
   6.89896739848298        2.56801956012256        7.37748218867689     
  0.976653009797442        1.84969783766031        1.67182084766701     
   4.94105524578505        2.60987353416662        5.23756205495733     
   4.96518653580389        2.70256930121533        1.73111734814350     
  0.939638434701084        2.09828557109653        5.64986263770387     
   6.62365362688066       0.442931609471191        1.45452701461120     
   3.27147081997905       0.561873476141487        5.29309725059718     
   7.15574688901478        4.36357187652477        1.80196422840485     
   2.77433888333448        4.21015343092680        6.08065803871659     
   2.61413660556323        4.23775581354104        1.53384985210637     
   6.94216389654211        4.35841813936294        5.20916735130628     
   6.75428602157310       0.505876691860747        5.59546446776975     
   3.28412917582789       0.388919596106085        1.63946423844982     
==================================================
     Total energy (eV)
--------------------------------------------------
  -276.993610737161     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.07053037508612      -0.284339120804554      -0.631762617809148     
 -0.737039417249013       0.463797280010073       0.129375666495495     
 -0.382192583567755      -0.782338606226630      -0.238610815357316     
 -0.229655321390154      -0.143817211955735      -0.246153527614466     
 -0.366276969072455       0.548004904035141      -0.351147309787189     
 -6.037223386525575E-002  0.235947733944768      -6.989940547289834E-003
  0.314916013449129       2.508211816598138E-003 -0.588812958812658     
 -0.426733521536547       0.322806222747979      -0.347370839552752     
  0.785210227921751       -1.17280939332626       -1.01587388054215     
 -5.356385843700903E-002   1.48040442138437        1.99352812277553     
  0.617163608606453        1.70737078822299       -1.37930286600229     
 -0.464330858664289       0.983926586562749        1.54435516836853     
 -0.688832837913084       0.372790355655426       0.666610159250646     
  -1.73332096436372       0.446128598224318        2.21178999728822     
   2.32284559068926      -1.431612603779647E-002 -0.410314011037589     
   1.86702818314408      -0.391252840729402        2.17604868880087     
 -0.557814810312245      -6.543347773098818E-002  0.418173540683453     
  -1.16590224558220       2.940196937436678E-003  0.380849523533635     
  0.351311698490919       0.540767636827049      -0.639011523618291     
  0.607349192758345       0.286884636894348      -0.201555626736755     
  0.541426061190355      -0.473062735999902      -0.932407969368941     
   1.69786963875493       0.103964113821043      -0.997107083353635     
 -0.814368349880182       0.829839099275802       0.685383936712068     
 -0.709033560925201      -0.741967954702980       0.452166677181733     
 -0.559006362058978      -0.489168558556695       9.270340965390457E-002
  0.151346061155766      -4.394718814762669E-003  -2.40636058563162     
 -0.211473865443422       0.418445426446823      -0.807559398792591     
 -0.589957486161374       0.273503692385667       0.164957093942534     
  0.616075255748350       0.203844378792645      -0.412462343035784     
 -0.250322636108553       0.266169201970078       0.364494745283150     
  -1.15471521336804       4.685892569223957E-002  0.196312892196197     
   1.65972658281276      -0.234396113646769       0.246903898664428     
  5.760979918972205E-002 -0.581961772981374       0.209263535554276     
 -0.697684203173120       -2.65875748427035       0.181210309074393     
 -0.236898314450689      -0.592249360420526      -0.292864213463404     
  0.154779289414790        1.01005827390304       -1.63605288164322     
  0.633123555618607       0.296630100309529       0.423766814256753     
  0.479198033799697       5.768783878532041E-002  6.258807563164784E-002
  0.311104371976446       -1.13657550459929      -6.993910242858228E-002
 -6.665720316491627E-003  -1.13403263738264        1.01351273510255     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   13.1549016778333        2.84718540933544        31.3961980914494     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -28.6486357533811      -0.897900325541661        13.7104804756392     
**************************************************
     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
--------------------------------------------------
  1.501366888028937E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.90498527855871      -2.110951459697513E-002  9.883268838257084E-002
 -4.637092452309725E-012   7.85189096685123      -7.423975737110113E-002
  2.180883644178411E-012  3.892925067622884E-012   7.93106704368297     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.87583795092939       0.352832067803248        3.91927278654783     
   1.13166539058645       0.185745277780868        7.69338763489403     
   4.92640558656353        4.13837906543243        3.77879744433462     
   1.02132903909694        4.19650025595741        7.75850190219823     
  0.961965344186311        4.35914301068909        3.66368390646842     
   4.86680034271146        3.99440845568314        7.72136091850130     
   1.13732902700256       0.211236883817235        3.70886682014860     
   4.87907377290170       0.298152054881006        7.67863438141642     
   3.09911838376220        6.12443531813050        1.74799399676454     
   6.95046927247230        6.14765076082206        5.80037818840269     
   6.88617068403706        6.28017518035237        1.66819031743573     
   3.00344215176927        6.07590295648887        5.71638891225373     
   3.03184123318573        2.10852311091976        1.84438160538901     
   7.06571642444891        2.26000238836435        5.88698248472763     
   7.04222066491612        2.28023668093189        1.81739461515531     
   3.06026285243676        2.17081935307769        5.78084504012475     
   3.17224443982314        6.02547267612429        3.76026322881775     
   7.05047994542228        5.77110954957606        7.68410015317162     
   6.85172009696255        6.40380887266868        3.69377418629432     
   2.98824040173970        6.23219984761621        7.68779010637702     
   4.97202741495488        6.10413694732661        1.63464344073988     
   1.08579583060529        6.47611198258377        5.60124547996761     
  0.852178626133293        6.56307114660270        1.44691811439473     
   4.89976067531526        5.90957581541072        5.86944323676113     
   7.05191911123865        1.91224100343966        3.88471911388729     
   3.31623226527053        1.94804507948341        7.72602239931676     
   2.71606404878437        2.16956688796086        3.78332771042269     
   6.75097913991478        2.55133946235703        7.79237869044754     
   1.10360465816623        2.10231609309237        1.33254698736676     
   4.90445350685357        2.16765020919870        5.64959782163777     
   5.00413582676709        2.35734076247517        2.12801301870524     
   1.07652173091906        2.25569551951268        6.02387373289231     
   6.73961859369360       0.347942578989976        1.37497033246700     
   3.11452260503482       6.827367424671185E-002   5.73439831582397     
   7.33587447302172        4.23964733863523        1.98432436495102     
   2.76421656479017        4.19116225575365        5.78482516402066     
   2.76311069780737        4.17964915502169        1.58658940840004     
   6.98633859306732        4.22051869256447        5.45711437212684     
   6.68033749589010       0.222278405554601        6.22285579494752     
   2.98231685392475       0.221937784993157        1.99860795847353     
==================================================
     Total energy (eV)
--------------------------------------------------
  -276.940558094226     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.955508625870422      -0.475082708745540      -0.388516660708929     
 -0.215399593723340       0.586207475697392      -0.600166421455419     
  0.498547646309726       0.469940348067762       0.380958665849944     
  5.457534622874790E-002  5.370182442391077E-003 -9.844336149738776E-002
  0.533966236185602      -0.312734605408523       0.505965766875261     
 -0.173373793847986        1.04119093226065       5.601932489523881E-002
 -0.743336167834127       0.100207709226296       0.120091450394690     
  0.413133872550825       -1.22758479568075       0.555256422165575     
  -2.23528861360124       0.168463250448594      -0.768417071463508     
 -0.403230667327003       0.509884236805064      -0.867068469514645     
  0.768020956098818      -0.692766676174873       0.795633086482766     
  0.240911416513047      -0.414328453025327       0.536354971633103     
 -0.337588078597823        2.09615385106016       -1.34176581110279     
  -1.26598611074327      -0.895463303900104       -1.05946606783147     
 -0.631420613137316      -0.994385022065157       0.137921013492862     
  -3.10484513635615       0.121478709644324      -0.249553296198400     
 -0.338833246046149      -0.273436869854668      -0.637000371024010     
 -0.487256896073052       0.119932193375319       8.339392406483312E-002
  0.126696506858233       0.250552360394805       0.315779192665462     
 -0.265264983803494      -8.917346541515543E-002  0.287431358966795     
  0.240432120101473      -0.743371863995970       1.557571942606372E-002
  -1.74286928566769      -0.767535387297354      -0.318684597270603     
   1.76535550354135      -0.954744808321676        1.69762717196536     
   1.62022929261401      -0.268666624767562      -6.996963049582844E-002
  0.683883902944863       0.130276205508455      -0.350149354531463     
 -0.676357989931081        1.05552366759888       0.888139560300480     
  0.134376209561630       0.531422639676564       0.254625551865915     
  0.256066169817938       5.532015374997531E-002  0.159182985643292     
 -0.639406965327386      -5.209208848169057E-003  0.842114836331953     
   2.44180944794865       0.722574394670018      -0.410529563036649     
  9.699304189942791E-002  6.601496054130136E-002 -0.369984144932275     
 -0.396693457450989      -0.584018450884042       1.295340699847687E-002
  7.257761292001637E-002  3.994747578246982E-002  0.618110641275868     
  0.453814803792627        3.41905128669722      -0.405468537543728     
 -0.945414538108412      -1.596963807911077E-002  6.875918724916781E-003
  0.292585531902270       -1.55400440295359       0.125376907791658     
  0.622015281197169      -0.437254196587405       0.538496644336653     
  0.319226276175454      -0.709839570661662      -0.115219368733716     
   1.26569947101420       0.496990275686512      -0.920013936878739     
  0.749912789192987      -0.573117935656581       4.108861705377435E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.03373330921852       -8.55960686053001       -33.0174920182276     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.36012049585849        7.60188631598971       -9.58749534622118     
**************************************************
     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
--------------------------------------------------
  1.501366888028937E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.90620849757908      -4.722933386411648E-002  0.107566997651342     
 -4.633157264950200E-012   7.85136909626490      -7.595871485394018E-002
  2.186479142348498E-012  3.907947633147075E-012   7.93703056479506     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.86220159367591       0.328718852379582        3.91377693613654     
   1.12071177364977       0.197167385119181        7.70494704773884     
   4.92768584733968        4.10556336060942        3.79195949776025     
   1.00907718609932        4.19877606989465        7.74581670525818     
  0.958152196750560        4.36571321857290        3.66994147121664     
   4.86851010007594        4.00129946484797        7.73443450292815     
   1.13898522397528       0.212412666994871        3.70079005276348     
   4.88237190301724       0.286465318492682        7.69896035284280     
   3.09911105041727        6.12262766174429        1.73931519058117     
   6.94465350104556        6.12681701497157        5.81236831924262     
   6.90706071467063        6.24768616193128        1.68216114115180     
   3.02529412022846        6.04627401561008        5.72746081542460     
   3.04609823905684        2.09107827131466        1.85575504517810     
   7.06432247745702        2.25317893461430        5.90372161482497     
   7.03370470611627        2.25684998378554        1.84085847044506     
   3.04795323292274        2.15891617677110        5.79796393694209     
   3.20106310987287        6.04368031521463        3.81631211392637     
   7.05179478675282        5.71812621595174        7.71083048711133     
   6.87055969481959        6.36666567557272        3.71666276244054     
   2.94503913607234        6.22233360853318        7.68434094491206     
   4.98913703536416        6.09312029903975        1.67684176079378     
   1.02914882414031        6.53624255173999        5.61506268000528     
  0.845323524277305        6.55616668094638        1.42437326603922     
   4.95234190273698        5.88471994799059        5.90667414804959     
   7.12827866917482        1.89227287813303        3.91105056341964     
   3.29966080713689        1.93715197827738        7.69010119114855     
   2.74065609196068        2.17686769920314        3.81212216332514     
   6.76832860396092        2.50577787147139        7.83527560575204     
   1.10238720347267        2.08728819356491        1.35463070325512     
   4.94471501920350        2.16571564647002        5.67382134208677     
   4.97858100886709        2.37240982212265        2.14939282758840     
   1.03743218801904        2.29568710618382        6.06073567834936     
   6.75580051236873       0.330410956560650        1.35894045422741     
   3.15155545099304       4.698902478979864E-002   5.72511085573513     
   7.32533365213232        4.18755088039685        1.98519028698301     
   2.74286144746291        4.15528906744618        5.83464308454544     
   2.81509244083866        4.19319729490565        1.61272823142876     
   6.95811795266324        4.17721390755320        5.45125604884637     
   6.67492721860448       0.169466367885148        6.25812815644154     
   2.95533874588964       0.184641818443739        1.97379706134999     
==================================================
     Total energy (eV)
--------------------------------------------------
  -276.878635749097     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.00867506307785      -0.365675196632211      -0.259477068190386     
 -0.201139234644834       0.666801321548653      -0.661262417338806     
  0.402097751296167       0.602028384485820       0.434292087611758     
  0.240780942122604      -8.266779005672953E-002  0.266154664497122     
  0.493949106407518      -0.387216124137252       0.425869098514970     
 -2.540929214222953E-002  0.747175176676725       8.502513516577657E-002
 -0.691166036320079       0.146105575894021       0.155703172516040     
  0.290472991163362       -1.08640989723677       0.518446168381446     
  -1.85790667637402      -0.159659486578422      -0.485916457841949     
 -0.208940730049005       0.260089112776224      -0.602031824572208     
  0.159425435096892      -0.606079691433265       0.716443055790976     
 -0.159120707507671       0.167142461393727       0.838929326943188     
 -0.865368944988444        2.12090545270294       -1.38777208669385     
  -1.56500571508114       -1.22951582733246      -0.856540190489971     
 -0.317250844356786       -1.18686744158661       7.279451775990423E-002
  -2.20460151237645       2.381042293901302E-002 -0.678446962218571     
 -0.334545742046740      -0.434485488280907       -1.65261338249715     
 -0.578884141219993       0.172318649634532      -0.439381308198053     
  0.152512553181455       0.287139341967441       0.425812983156016     
 -5.676271179051393E-002 -0.137280459012651       0.683529253923376     
  3.723817961772338E-002 -0.636653942662454      -2.033784832544574E-002
 -0.557196463825439       -1.13039073919059      -0.347456169198337     
   1.95585170620737       -1.03501166177278        1.81326308627003     
  0.468485037117025      -0.315722016944629      -8.985056823920315E-002
  0.374975061490870       8.802137640175174E-002 -0.552629188290097     
 -0.575587383983971       0.942961223483803        1.67247271071267     
  8.063562248683333E-002  0.368333366020591      -2.910738898847682E-002
 -9.722073022355580E-002  0.292922494781310      -0.143984513484663     
 -0.533517526361302       0.152224033238906       0.865861192263759     
   1.54400924010002       0.610049174098861      -0.457461278213528     
  0.665036447437404      -0.273209965333678      -0.461869029329376     
  0.168219620741695      -0.761616519274162      -0.114276281200878     
  4.562420943064717E-003 -0.119829836656854       0.840630992465546     
  0.314065740871425        3.07615613229762      -0.277101788414526     
 -0.775907239931773       0.362314362500547       0.215938450999870     
  0.430803759331154      -0.964769166009866      -1.799186667306495E-002
  0.272368288262684      -0.781024360862169       0.362754015773160     
  0.478545067309553      -0.425142872977751      -2.846314585759043E-002
   1.24672009107719       0.893345044455287      -0.984503914019316     
  0.815643178265298       0.139281563343836       0.163748001581786     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -7.75674055760828       -5.23544171135048       -31.2453621421469     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.149218264685970        9.53945392078555       -10.3927270391171     
**************************************************
     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
--------------------------------------------------
  1.501366888028937E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.90782150648909      -7.445017832675387E-002  0.115126588840136     
 -4.634827097951539E-012   7.85098432961974      -7.649875499458032E-002
  2.190399555926269E-012  3.916302335890462E-012   7.94216725727959     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.85106637413697       0.303127642069079        3.90536643174172     
   1.11011941839373       0.208636559338077        7.71275414111325     
   4.93055536027977        4.07338348306562        3.80347888196907     
  0.996318556961506        4.20075745581467        7.73182925517144     
  0.955758880363108        4.37022084128564        3.67700512735507     
   4.86891926046891        4.00841224599146        7.74759057820680     
   1.13721109866144       0.215506382586364        3.69257097452522     
   4.88835992057665       0.271329811503808        7.71877728012071     
   3.09582403565864        6.11870814263357        1.73039212353672     
   6.93874395231350        6.10481194265433        5.82142102356783     
   6.92903302322302        6.21214542795376        1.69604707128677     
   3.04632376170482        6.01669394742003        5.74006618848313     
   3.05953000725657        2.07918569975275        1.86422187932607     
   7.05923853807101        2.24243629736394        5.91625375771656     
   7.02493146341610        2.22920348682427        1.86261325873215     
   3.03100660037519        2.14561966955179        5.81150079680026     
   3.22962699072415        6.05693135130760        3.85168769167494     
   7.04155036521179        5.66344557497031        7.73168682512420     
   6.89039044872310        6.33350500791109        3.74201372821374     
   2.90304263185334        6.21159273507791        7.68823589124204     
   5.00716991941306        6.07176885317615        1.71948554650200     
  0.966159634135003        6.57539461244853        5.62515252042524     
  0.871345721556465        6.53227082434501        1.42610631137695     
   5.01326333247438        5.85732690345839        5.94208538386944     
   7.21211673829930        1.87193744511462        3.93036997549324     
   3.27739895290536        1.94353871398457        7.67833401173846     
   2.76540539714669        2.18618189563896        3.83952696222892     
   6.78494205373626        2.46509281183901        7.87466570553118     
   1.09268477424296        2.07185073577438        1.39028855382475     
   5.00245330059516        2.17395843832184        5.69122150473549     
   4.96383454740690        2.38395697786014        2.16216378052086     
   1.00607962639042        2.32679850174384        6.09830905214196     
   6.76789757664223       0.308449007374023        1.35327312958790     
   3.19494041209386       7.040967274760646E-002   5.71060288342757     
   7.29745700232642        4.14057532000734        1.99065821677267     
   2.72580870793492        4.10924585016845        5.88564689026554     
   2.87258714077110        4.19101909344465        1.64580437835124     
   6.93533333215123        4.12894996204076        5.44514292041516     
   6.68818130232884       0.129825786352040        6.27780119570547     
   2.94353742315747       0.151841331771545        1.94898946692697     
==================================================
     Total energy (eV)
--------------------------------------------------
  -276.853421396518     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.08942866221252      -0.288529397525775      -0.196909695157147     
 -0.229075749193199       0.627486951967882      -0.554240815532175     
  0.338644984562744       0.759766069008818       0.451319135921978     
  0.301950184482859      -0.105838993719773       0.634685884470699     
  0.393389276884611      -0.455478798754572       0.286963354789315     
  0.143951902003739       0.500011342437505       0.152607705317545     
 -0.618825132573740       0.128498696306828       0.163662746838158     
  0.189108640725503      -0.858083139608056       0.399787940200072     
  -1.49878753212239      -0.530295010327389      -0.254038029851289     
  2.143649938173319E-002  0.226231227828478      -0.502153736255927     
 -0.120475497519765      -0.499665475877548       0.629643421067370     
 -0.210303528865147        1.02781172332835       0.985652524621542     
  -1.33875038119409        2.03949347426388       -1.29099634074056     
  -1.62356642504031       -1.66435897410534      -0.632807214188987     
 -2.930511835520533E-002  -1.25303458222900       3.230322461025870E-002
  -1.13060322604734      -0.114097331108998      -0.894948053783538     
 -0.364501932294850      -0.547221545326602       -2.07930726939725     
 -0.521819635144654       0.224362953848821      -0.546341875781739     
  0.135259106861472       0.295777681747572       0.376456370629595     
  0.164581696632713      -0.165092377646792       0.697415988385756     
 -0.134926419803416      -0.513960273658321      -8.627443685219524E-002
  0.499909706854135       -1.33794821288515      -0.356961937653898     
   1.65186745940479       -1.02970808657426        1.72618520896925     
 -0.855218688760219      -0.304085623100487      -0.114537746231351     
  6.900957496377377E-002  0.101850736960443      -0.707994456427985     
 -0.318920200960422       0.703353458644703        2.06360161458944     
  2.382361554163702E-002  0.265925514830243      -0.296717009078084     
 -0.386286333968539       0.451017435514942      -0.372268229953503     
 -0.389488542989044       0.243589697856333       0.813942924583355     
  0.398470901366929       0.471395034054309      -0.434254009307933     
   1.10458177033511      -0.595678833916185      -0.531466398791287     
  0.593001485291719      -0.958077986387944      -0.243164087485262     
 -1.572365159139626E-002 -0.344523729991843       0.951145472030551     
  8.316963632437484E-003   1.84410613334451      -5.455425318021025E-002
 -0.514995104549116       0.688722471419746       0.450615813287417     
  0.575233236508344      -9.424991148266659E-002 -0.203130887919787     
 -2.711021675652026E-002 -0.901945261062306       0.204518998056986     
  0.674885375233575       0.183713016659663      -6.260726555740134E-002
   1.06731016498739       0.969140760872679      -0.876881816526878     
  0.884109069241567       0.809213259110003       0.275594029635102     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -14.6693256225217       -5.20827639575169       -29.0125100265934     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.69798733888668        11.1193303307927       -10.7868429036582     
**************************************************
     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
--------------------------------------------------
  1.501366888028937E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.91049734560783      -0.135431027123620       0.133421026030138     
 -4.560196746046047E-012   7.84587768636932      -7.310729603762135E-002
  2.184068585797764E-012  3.921171049575593E-012   7.95182710464965     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.83759162976505       0.239004867568255        3.87620331430089     
   1.08178068288262       0.244424407818354        7.72209199636487     
   4.93961707139776        4.00574314932420        3.83259065094745     
  0.963106596316923        4.20815019734786        7.70484186036250     
  0.959791670710145        4.37383538258038        3.70271725779387     
   4.87101162813614        4.02957904683172        7.78099971049028     
   1.12783065707799       0.225343872752557        3.67293214059835     
   4.90362239089548       0.229366981315229        7.77236643447076     
   3.07420460447479        6.10453328538296        1.71656684384766     
   6.92696088269875        6.05274217740498        5.83649156118612     
   6.97873843840408        6.11817410371955        1.73804867986892     
   3.09666729888566        5.95264914090503        5.78122728240348     
   3.07619705206687        2.07603886192562        1.87232290354881     
   7.02801709702423        2.19715657661331        5.94014040137751     
   7.00144139544408        2.15065234318260        1.91663829828100     
   2.98186488532902        2.11675669483566        5.83559142738707     
   3.27195742766271        6.04762996644308        3.82766348875754     
   6.97149253141660        5.54538136565297        7.75740944996746     
   6.92537872580505        6.26887360868370        3.80818115703764     
   2.82180369218961        6.18279913097714        7.71976927265425     
   5.03373447347612        5.99671138901616        1.82665953317756     
  0.873255941545479        6.57693610247545        5.63973435956844     
   1.03318190734831        6.41147660074979        1.52705702409894     
   5.08391711677923        5.78173897155163        6.02552013885478     
   7.41040298603586        1.83808264691999        3.94171451035800     
   3.21827222270473        1.99078264439462        7.77135533811942     
   2.83140276330525        2.22500884223701        3.87626724236990     
   6.80588039816338        2.40352070988524        7.93511597399641     
   1.04530477660321        2.04868977465940        1.53182551721459     
   5.12911491590501        2.22974802622509        5.71257545706557     
   4.99641761441333        2.36477595393114        2.14812133705691     
  0.985764882461540        2.34141320775204        6.16183286793715     
   6.79521011512702       0.224591614694139        1.40182421717923     
   3.29928686898743       0.213688995578815        5.68259054262736     
   7.18953920598056        4.07850059256658        2.03103882331661     
   2.72541949335742        4.02348008544921        5.98738371426309     
   3.00541220310182        4.12306100535505        1.73895271990181     
   6.93498613826267        4.03386208377070        5.42702461989900     
   6.78218201985741       0.114687230279738        6.26303333741198     
   2.98737060604968       0.141195918462663        1.89070292349275     
==================================================
     Total energy (eV)
--------------------------------------------------
  -276.935491091692     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.14264975778973      -0.248044385613119      -0.322017759733180     
 -0.207313653644415       0.249692580019433      -3.961986814347734E-002
  0.116594844448813        1.01821425070872       0.146579510314247     
  0.343411096853580      -0.108550478500392        1.09058550606653     
  0.357174860246175      -0.541328042904347      -7.746965136940745E-002
  0.164253378206603      -5.284514065200051E-002  0.467149444822836     
 -0.153623491429823      -0.113458297511277       0.205023718898743     
  0.126113590279608      -0.326907449947755       4.016996063689216E-002
 -0.401557414532932       -1.47130400644115       0.588799746171829     
  0.617444061913081       0.314687302993732      -0.479900111556898     
 -0.372903358191693      -0.691217412151193       0.569972666020373     
 -0.657412803141455        2.14780970134679       1.091710727440005E-003
  -1.54155446341554        2.03558099865082      -0.874230633762024     
 -0.275530758000267       -2.15070513309150      -0.496718238478352     
  0.571724827237287      -0.712759834244695      -0.142434788137670     
  0.315077904413726       0.471635613204966      -5.841593032095187E-003
 -0.624994487958668      -0.426412098944986      -0.569476583060499     
  2.351910845929132E-002  0.708072173163741       0.119538438774177     
  4.471751989471333E-002  0.350413925771297      -0.175970853479781     
  0.627994199866093      -0.119861397074175      -0.265144647979324     
  0.113204640003806      -9.984685108312383E-002 -0.426414308432664     
   2.10981262760658       -1.35288296250715      -0.224673760361579     
 -0.520970833893771      -0.607011381963664        1.03448017385869     
  -2.44760858918256      -5.731647390759884E-002 -0.279658429853189     
 -0.906318640813176       0.406455201617222      -0.301059854633085     
  0.266689228539642       4.837152817607636E-002   1.03546539406536     
 -7.244929970595666E-002  8.503772169648409E-002 -0.609208337144823     
 -0.552541818300964       0.397450881584877      -0.647061671148102     
  0.246678065622521       0.167617904374768       0.267572922116678     
  -1.88002799742595      -2.811961567637784E-003 -0.353884231455470     
  0.742397934680604       -1.03166799842314      -0.317783635293511     
  0.834223327056189       -1.29758416459865      -0.441997715861164     
  0.116663538236629      -0.463273873521538       0.819235495504103     
 -0.500887693121157       -1.42546432357402       0.412406261808450     
  3.458300554781029E-002  0.584391950216281       0.645750973861971     
  0.760571171487086        1.54447252522523      -0.494083754903275     
 -0.440128814352346      -0.153502504699833      -0.107751010081034     
  0.941315658987968        1.27246863209646       8.182026437569314E-003
  5.486880948090877E-002  0.641224384837720      -0.247460101338961     
  0.877999524244361        1.00186537746334       0.445592841014594     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -18.2594823297367       -6.36670722105998       -44.3425793581800     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.64111784857785        10.3954456189127       -13.5509261582787     
**************************************************
     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
--------------------------------------------------
  1.501366888028937E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.92606905408121      -0.300804616456107      -3.765436425106217E-002
 -4.755683096207101E-012   7.91382583213309      -6.261365586466439E-002
  2.134572382534835E-012  3.812124810115941E-012   7.78179853172472     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.08601584768564      -6.502770450258002E-002   3.62123638814121     
   1.01119022317513       0.298940154973926        7.69079527452386     
   4.98516866912697        4.16653109269851        3.69511410284711     
  0.865981039384634        4.27701579015766        7.54103290482038     
   1.20217308212405        3.97854819521537        3.75777199263247     
   4.89664080657044        4.20287863534243        7.51668986245178     
  0.936082475048166       0.344049194661221        3.80585819918824     
   5.07064454350189       9.127281086538193E-002   7.74847018046090     
   2.88103559221292        6.16731559087213        1.71914909683963     
   6.92337970544441        5.98610634843237        5.68007090969487     
   7.02541840830648        6.02036908692981        1.72103094935385     
   3.02423612845813        6.25084748473173        5.62415262028568     
   2.96582266661025        2.04635060027826        1.74184440865173     
   6.95348010555480        1.94485555835223        5.62095288477593     
   6.92993333634308        2.03023299585395        1.73248450742623     
   3.02200213674653        2.24872649092345        5.59284546616709     
   3.06768209659521        5.84718021487346        3.72852595519882     
   6.94426745549494        5.83541878554382        7.61382532983334     
   6.77945040969251        5.95907666429668        3.61119688488749     
   2.96461803940784        6.61096340452529        7.58409810864539     
   4.91649898211543        6.34550847238621        1.65583987159237     
  0.871285202867200        6.72022052644733        5.49887650373362     
   1.03163078081194        6.06591697337863        1.87520872228941     
   5.01257781733008        5.83665335296000        5.93435087576158     
   7.13064406810852        1.77926059079318        3.62920908456319     
   3.05675296478622        1.69312765459601        7.59736529230866     
   3.11433631981164        2.52004689496175        3.63511422420522     
   6.95855182498659        1.98315767211377        7.60368843649401     
  0.989507753402529        2.46470781953929        1.57997542556002     
   5.00081029906203        2.51977457973434        5.55742425113842     
   4.99659375222941        2.04595498732746        1.83542547925482     
   1.00683465344167        2.18864012178388        5.65241959683376     
   6.89360193255218       7.173365090804090E-002   1.64766935664353     
   3.19145861822343       0.399546081855804        5.02918259100814     
   6.83232872364955        4.03776615990866        1.69211319013186     
   2.64634597413534        4.22176180809255        5.88510462579379     
   3.17125347236228        4.11846005214236        1.43408152003557     
   7.12495750467386        3.87125847899692        5.43352097445652     
   6.69564821159663       3.307506734669988E-002   5.73598636533680     
   2.77750742594924       0.135267137869905        2.07122492212304     
==================================================
     Total energy (eV)
--------------------------------------------------
  -277.041951953677     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.173163730906643       0.786567977698371       9.551131905160772E-002
 -0.291549059689291       0.298434987865454      -0.357122789768694     
  0.281504927297087      -0.253366462715594      -0.632876601485867     
  0.101807455911098      -0.363066771785226       0.400736291790683     
 -0.894523930864062        1.13971361965678      -0.372785736475698     
  0.158811634367659       -1.17765252340164        1.13313976868989     
  0.320736197141498      -0.279950429139069      -0.415192340809777     
 -0.365773486621779       0.326868343040903      -0.718145891285418     
   2.98553191294260       -1.35063594637105       0.302121457718503     
  0.662069345997627      -0.544495772196253       -1.83534614455307     
  -1.47300022246846      -0.901243098561413       0.470578868386354     
  -1.10270224405963       0.108891932362217      -2.767000752264929E-002
  0.877425439302115        2.22241571333262      -0.508139123823630     
 -0.582040059415852        1.37658629221086      -0.131397118704348     
  0.278624111978967       0.863090071442724      -3.509795984987851E-003
  0.712341727236118      -0.964269468204524       0.638790009972587     
  0.115203704648678      -0.108003180683422      -0.351512564641689     
  0.785085018554005       0.119889739273762      -0.979778962108181     
 -1.704478157693257E-002  0.554798610357050        1.63271000738008     
 -0.630962845121377      -0.449145446920198      -0.853201516637447     
  0.154236304269483      -0.818130512605632       4.180628254861009E-003
   1.82828280729452      -0.998495928142071       0.884345694560561     
  -1.47305558994535      -0.165664851002942      -6.421724044635824E-002
  -1.47781845762551       0.699972922005664       -1.31832335156634     
 -0.190187572595263       0.272187647732713       0.782351224284022     
  0.148831624234308       0.500222909859568      -0.774520096512334     
 -0.713779210665941       0.178466154776482       0.345991776881392     
 -0.228249010506300       0.320803074548928       -1.04025839159410     
  0.624491543011090      -0.525809344456879       0.448157115234867     
 -0.567387300765825      -0.610554419896942       0.369120678888933     
 -0.746505967679587      -0.547296367904146       3.891237452866920E-002
  0.402459500980385      -0.717534079965874       0.163155937177953     
   1.02321154335403      -0.147988454529734       7.538036687531491E-002
 -0.192851121745096       -1.26823237117986        1.34031844402184     
 -0.136488528619184      -0.579193324895906       0.293575364165062     
  0.579869942211279       0.544301523882756       0.193735758602309     
 -0.624766178290359       0.216512933935991       6.242949457207179E-002
  0.543702849612259        1.59356403867575       0.302204380628997     
 -0.419028580009994      -0.308211155009979       5.919931148657092E-002
 -0.281563769202548       0.961991542736890       0.350203703876883     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -12.6766578526463       -18.3049030168243        19.3393931715259     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   23.4217517938671       -1.71057804618352       -1.73997343762764     
**************************************************
     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
--------------------------------------------------
  1.474955900787989E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.92749229341247      -0.289815332386654      -4.639191496550394E-002
 -4.757983440194003E-012   7.91996904206716      -5.841851998152600E-002
  2.132037507974272E-012  3.810363949712940E-012   7.77723623782337     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.08280696144206      -5.063465585056704E-002   3.64714978924394     
   1.02362991040360       0.295421244559206        7.68856595477260     
   4.99589569453449        4.18118105692561        3.68728558527194     
  0.891335516601522        4.26868967905342        7.55355838733772     
   1.18892449861835        3.97354580484900        3.74916532556150     
   4.89913418733460        4.20742889333034        7.50235276885307     
  0.922141774907064       0.344504799161818        3.81877773298391     
   5.06440689463093       0.106839022560560        7.73211686155639     
   2.87626074029739        6.16252672414067        1.70730403687066     
   6.90889985364489        5.98798651104114        5.66575146790460     
   7.01354665955467        6.03911500825069        1.70777200877442     
   3.03168773081295        6.25395345653450        5.62128622570310     
   2.95482978157673        2.06763892704182        1.73045511467787     
   6.95362923535128        1.96445101897293        5.60830239516772     
   6.93347033638175        2.06230217868580        1.72671031815958     
   3.02115940475463        2.24060037445818        5.58445627583788     
   3.02661529131380        5.84602180434874        3.68871577975888     
   6.91676729765393        5.83887687851793        7.61879761011225     
   6.77050266567668        6.02495652650319        3.58672532124163     
   2.91595231047558        6.66782614217649        7.54902068160578     
   4.91455919481823        6.36799808279939        1.65817956644432     
  0.866711349849298        6.73715071782008        5.57340605342545     
   1.02231350116789        6.05107234733321        1.88123401607616     
   4.95742057334316        5.85674923391747        5.97528409775438     
   7.17635722197986        1.86256763292478        3.59063010149550     
   3.04088108693040        1.67742610738394        7.63641326744207     
   3.16270197376579        2.54823306785211        3.62777435387502     
   6.96950721295268        2.01575753833586        7.59636681274081     
  0.984076685945880        2.43311327765738        1.60353996184938     
   4.98161215024415        2.54119649583683        5.57641930169405     
   5.00646063385886        2.01138684368467        1.81866359585477     
   1.05331565865914        2.16889413022058        5.71199538935574     
   6.90547172911789       8.966768044248845E-002   1.62873788509625     
   3.21773872652919       0.433116232148408        5.00416211962325     
   6.81468055784253        4.09197986494915        1.65724863005482     
   2.66271733772712        4.26328079848196        5.93288884914855     
   3.17624370255257        4.12130450290115        1.43105637967539     
   7.19125536308625        3.85861506057002        5.44556255358207     
   6.69208123880823       8.827409095844171E-002   5.70930910917214     
   2.80784912716390       0.178263368067446        2.03411834270441     
==================================================
     Total energy (eV)
--------------------------------------------------
  -276.855376000760     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.154497682836034       0.791734922552915      -0.354471119518140     
 -0.552897639774310       0.334346138758650      -0.275744182111612     
  0.176717462526036      -0.196428397702678      -0.628923672759531     
 -2.696835857520083E-002 -0.242356316175489       0.345404108495866     
 -0.572851997009430        1.13998815738113      -0.193331099385012     
  0.146263573054054       -1.33362400697921        1.30429791170671     
  0.425585937616028      -0.466670310689004      -0.389501266298528     
 -0.347034024655328       0.268528697493966      -0.565280069667233     
   2.89885122956115      -0.476106388136330       8.151693365168319E-002
  0.628880374218996      -1.928552782123259E-002  -1.32691500355300     
  -1.35517523353644      -0.565917592781621       0.429162956845579     
  -1.57002628215613       0.176020924541792      -0.194567939318372     
   1.20375149721133        2.11935199903224       2.244815881419407E-002
 -0.240369423060605        1.53404556763200       3.915971532809231E-005
  2.365139667771663E-002  0.535852276151461      -0.582182896648356     
  0.879737180882231      -0.121076060711419       0.806654961997866     
  0.282242277305142      -4.309333087669915E-002  0.319098560630549     
  0.778243051512359       0.207083025629447       -1.58529046404733     
  9.151394059909976E-002  0.318686152473477        2.07703425137406     
 -0.284763719206666      -0.712948078548675      -0.487179182129246     
  2.539299182561161E-002 -0.834636444877400      -1.210731580163707E-002
   1.55480146584485      -0.945568684272797       0.354732147650810     
  -1.33821981017496      -5.917430701496873E-002 -8.512494696217328E-002
 -0.517849837979041       0.888972319924350       -1.71120198449664     
 -0.222680595236939       0.116296235751175        1.40590983255922     
  0.279834900670925       0.662975994310307       -1.47435831503226     
 -0.981371565201175       0.213067219242282       0.397597808457658     
 -0.292968765963174       0.304878825019082       -1.04026685943544     
  0.875151921351337      -0.204645455509499       0.359008910682624     
 -0.122558548416750      -0.578067060820713       0.275110064413475     
 -0.890761388522617      -0.317892264871910       0.104810769520897     
 -0.243613047542841      -0.674843998038747      -0.106976339167765     
  0.999833075895185       6.467825270652335E-002  0.154113927700608     
 -0.436791588997501       -1.87874640708741        1.29199884617744     
 -0.195494647520361       -1.29066259999047       0.513575822839270     
  0.507813334122096       0.271218326986481      -8.286354512002288E-002
 -0.647897312254948       0.265921120117683      -1.031013235346115E-002
  0.237067083285922        2.09062050524325       0.180593359689613     
 -0.482632301967841       -1.28163231198229       3.490843501745933E-002
 -0.533741816230744      -5.276119363018452E-002  0.653541459086991     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -13.6153867508011       -14.4978940561004        25.1580470369467     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   22.3363312964946       -1.66916593013253       -1.22250267890440     
**************************************************
     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
--------------------------------------------------
  1.474955900787989E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.92820232465150      -0.279838262509707      -5.603550969112345E-002
 -4.764624921452283E-012   7.92683709809070      -5.263909999708481E-002
  2.126936251803004E-012  3.805620183933287E-012   7.77422885525098     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.08048815308776      -3.420621891258546E-002   3.67261162348925     
   1.03421002253164       0.293810721523722        7.68731496663279     
   5.00622361576255        4.19560129074515        3.67816828380191     
  0.915671221471573        4.26072956299114        7.56957620218934     
   1.17476318840965        3.97229772071215        3.74077422567479     
   4.90138833194006        4.20791273222068        7.49316419147259     
  0.909301841144215       0.344411413782379        3.83237487453674     
   5.05594112463647       0.121997754246713        7.71362230474645     
   2.87686622791499        6.15661783954970        1.69705992649870     
   6.89398796454158        5.99160538911262        5.64871848549040     
   6.99766691826751        6.05691716836516        1.69611545049733     
   3.03671866448596        6.25657950851577        5.62119912354212     
   2.94633002042325        2.09490997864861        1.72120999302539     
   6.95239288591391        1.98827078681310        5.59616853266396     
   6.93713374805693        2.09476950332024        1.71993965763168     
   3.02259421999113        2.23249699966157        5.57892611845625     
   2.99044032058906        5.84523305341504        3.65084757652027     
   6.90178971425878        5.84434711817094        7.60158963864567     
   6.76340303306399        6.09159296460265        3.59613725072083     
   2.86422371577394        6.71566032102509        7.51698110510425     
   4.91518692612699        6.37840341589822        1.65949025171838     
  0.880227305792054        6.73966202826829        5.65245946814884     
  0.993060388416519        6.03318293681303        1.88476906006689     
   4.89401315698001        5.88791467602334        5.99421377272839     
   7.21975059429080        1.94998877410711        3.57464846704569     
   3.02656601665402        1.67296284734343        7.65479211613005     
   3.19608626344143        2.57724438886663        3.62912097101006     
   6.97868286238549        2.05318766373795        7.57207069168289     
  0.989484459294908        2.39631495558821        1.63522132880566     
   4.96397803456977        2.55701839994607        5.59797413962357     
   5.00059074570525        1.97244918064709        1.80381814058882     
   1.09583116804760        2.13380697366911        5.76888835083397     
   6.93149185399111       0.108491383810501        1.61266111139996     
   3.23718264955680       0.441679271428877        4.99923313306511     
   6.79127048392055        4.13153766682075        1.63242778110889     
   2.68933800513423        4.30715677964132        5.97869674016577     
   3.16905550149796        4.12682614053279        1.43306868640258     
   7.26071780232356        3.87379105547412        5.45871567538440     
   6.67883029129930       0.123618933624602        5.68248249122072     
   2.83281905804819       0.219105776883663        2.00887222083507     
==================================================
     Total energy (eV)
--------------------------------------------------
  -276.766254711962     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.153990115983912       0.796504225983984      -0.800708439453042     
 -0.871097852582094       0.410935097665330      -0.126388552416304     
  0.115773872274872      -0.153458497489852      -0.616804613166138     
 -0.167639879380571      -0.111559618408335       0.290072259147435     
 -0.287954634554686        1.20642591682255      -6.651044099572213E-002
  0.172301917833341       -1.28871840676037        1.33286360756589     
  0.450920351673389      -0.621494222596685      -0.354168241448667     
 -0.299093503524312       0.227122660468489      -0.375556236965400     
   2.30713542516013       0.263539997049858      -9.024940176104683E-002
  0.850955293567111       0.380754951643918      -0.894816701525744     
  -1.37145219640291      -0.330937211473804       0.462489087233551     
  -2.23782237473033       0.349904861176581      -0.393628302655911     
   1.45284798465248        1.82364239480362       0.440132580647794     
 -8.614430108765583E-004   1.62187262853863       0.125985453212618     
 -0.232968518018347       0.185703769181765       -1.01030391683199     
  0.929618932107367       0.509722176205130       0.939634561306450     
  0.441139593289732      -6.838709032316018E-003  0.917781721636799     
  0.685635966625882       0.282910948084662       -1.48064389935275     
  0.224168365054843       6.554012487932372E-002   1.72859474651713     
  0.218683558819726       -1.00419735634596      -6.357472827319800E-002
 -0.104971987124609      -0.773466943180261      -2.773147021807954E-002
   1.04565493332930      -0.925948727136774      -0.235487158227407     
 -0.636255224402302       6.368577704180375E-002 -0.131218405788559     
  0.603379742774213       0.850620332097946       -1.78295811130116     
 -0.365704157827475      -8.159929438851724E-002   1.49769518938049     
  0.420058073835726       0.756833502905973       -1.81387957399372     
  -1.14807680822349       0.169002475047247       0.342563697116054     
 -0.348778663834148       0.267635470110949      -0.584390747313334     
  0.913029140526362       7.350290536287557E-002  0.240207871444519     
  0.314623077630179      -0.501742276437722       0.137170584633151     
 -0.749681324854740      -0.104707688400607       0.132609286010158     
 -0.763945983433743      -0.519505930115619      -0.369403037963636     
  0.900257215864776       8.247658387862061E-002  0.216320626998681     
 -0.641215850391293       -2.20676013599911        1.15909419405575     
 -0.262956599936904       -1.61655390880274       0.691773337273959     
  0.377531770931568      -5.602732958844095E-002 -0.284411421888315     
 -0.572180345277468       0.255528405038290      -0.106036792011072     
 -9.834559136612558E-002   2.00085216513249       0.103283828442988     
 -0.427340367123219       -1.55000013657508       1.708451142404731E-002
 -0.680322396041998      -0.787263566917231       0.829753378951295     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -14.7240471745220       -14.8060040933556        26.3079547759561     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   20.0582547217532       0.141993642892508       0.150996388346620     
**************************************************
     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
--------------------------------------------------
  1.474955900787989E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.92907704213177      -0.267202762957809      -6.502693066276306E-002
 -4.770005100935789E-012   7.93227895832228      -4.846934642027866E-002
  2.124389660449462E-012  3.804106129246355E-012   7.77273633283154     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.07904959643971      -1.400654083547181E-002   3.69516139157302     
   1.04178869378854       0.291957112526397        7.68774788416474     
   5.01633088799142        4.20944838595878        3.66690299797704     
  0.938089332474647        4.25168684899818        7.58648885053719     
   1.15952883874817        3.97535246953745        3.73165222474348     
   4.90486638185702        4.20668738900954        7.48766671687044     
  0.898226704660916       0.341925594544609        3.84542181828310     
   5.04771488193251       0.139527043488951        7.69614852546791     
   2.88233182353280        6.15059792139003        1.68626497378362     
   6.88026949067842        5.99760476643911        5.62912553270627     
   6.97860435627072        6.07437840593000        1.68394636749535     
   3.03594623528796        6.25960435076722        5.62069778213423     
   2.94165478204504        2.12774049745005        1.71274923888089     
   6.95221402707541        2.01678665861117        5.58639523911374     
   6.94107947372512        2.12883575204365        1.71077154117083     
   3.02639620510798        2.22649028377595        5.57697552269378     
   2.95993361181195        5.84325826454817        3.62011815551075     
   6.89878155409232        5.85217317840116        7.56222991255648     
   6.75764849359476        6.15624599750044        3.63132764722720     
   2.81371592555541        6.74883208511660        7.49099631499814     
   4.91498666130691        6.37999186495478        1.66250151739690     
  0.906281042557100        6.73106206937209        5.72777087804852     
  0.953538516984039        6.01582674092805        1.88602810997327     
   4.84270980935998        5.93122116121866        5.98356127819426     
   7.25900051336643        2.03893532689955        3.58749076536374     
   3.02175791322681        1.68731258101954        7.64406177435832     
   3.21404392236546        2.60576235692452        3.63908395992386     
   6.98230679729088        2.09676925847558        7.53724411174668     
  0.999681447149908        2.36057391782274        1.66788598942565     
   4.95379889663724        2.56612810740219        5.62133068253420     
   4.98611553677086        1.93277913656735        1.79335668035980     
   1.12488934754821        2.08646346550700        5.81895587883369     
   6.96794683850330       0.127461454957394        1.60097403537979     
   3.24915388476896       0.426109824941062        5.01731823974211     
   6.76295521101885        4.15185175121533        1.62146045593551     
   2.72307744353553        4.34667440431000        6.01824394450432     
   3.15261482404619        4.13796820711898        1.43339183733056     
   7.33144722096319        3.91742671583485        5.47811659521676     
   6.65964189990651       0.138691196937256        5.65136039790216     
   2.85020989614745       0.248993242053164        2.00039349197844     
==================================================
     Total energy (eV)
--------------------------------------------------
  -276.838587574741     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.205544539224983       0.833768482042199       -1.16795294368561     
  -1.15993016024345       0.568761176324266       7.394626948306342E-002
  9.428280588474297E-002 -0.135327451144685      -0.578746568977175     
 -0.296652717910225       1.049849624427037E-002  0.217883847125982     
 -7.056258189962010E-002   1.29999061106871       7.307195809038287E-003
  0.215659621215892       -1.03903330375798        1.18025427103281     
  0.410671541351792      -0.682318927687255      -0.343292889275848     
 -0.250463348673225       0.196611417860189      -0.212314318082972     
   1.56212176303381       0.837092885856845      -0.123798015407730     
   1.35479799454032       0.678255856498660      -0.448982361152854     
  -1.33552547303295      -0.239164095725161       0.465500369388250     
  -2.90286724628224       0.606791747272618      -0.628852306978571     
   1.70516986462089        1.14819813386765       0.581727659602503     
  0.184220342439822        1.56615852183372       0.257537568336091     
 -0.447061197396128      -0.236093325936624       -1.00233010530711     
  0.785189797650826       0.743704447019043        1.07742085102762     
  0.533550942743908       1.834874848574110E-002   1.13182719551449     
  0.484763277601021       0.326164483293120      -0.814762150185464     
  0.303598782329899      -0.207445905696165       0.827927624877108     
  0.825954685459465       -1.28479397551436       0.592923106671694     
 -0.132939133293226      -0.680262589507761      -7.890304195236376E-002
  0.553822685028545      -0.915741630925203      -0.872477297207582     
  0.118428561608119       0.131925321333393      -0.172705833448446     
   1.48659769238225       0.551176995486157       -1.47240761391993     
 -0.618042634450918      -0.335216428035635       0.998507402846246     
  0.492043989485630       0.818463330838451       -1.59988054708456     
  -1.23452589682660       4.822449266820501E-002  0.155733800540023     
 -0.397656194050089       0.192890689529995       5.101015018858360E-002
  0.610881972478018       0.315156206825109       0.138355804557204     
  0.723179560705049      -0.411810596518197      -7.466449918650052E-002
 -0.320275027937840       0.148483207207077       0.127008788367699     
  -1.09279397206835      -0.237364006949749      -0.638503355750279     
  0.740360993493249      -1.509282179598747E-002  0.255663587852220     
 -0.740611747515185       -2.05681351670879        1.02397447121946     
 -0.294771308519685       -1.45704590636262       0.752243560842927     
  0.194059656785974      -0.533440334183563      -0.387400435082976     
 -0.421611084055058       0.278254175143991      -0.203653886039991     
 -0.460383424755993        1.50662248431681       1.002598102671659E-002
 -0.277905781571956       -1.24745854691209       7.340404502797808E-002
 -0.721277675527540       -1.11277950309726       0.816669344791882     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -13.6030700307334       -21.7391161100502        21.7721137025337     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   17.0889936345181        3.23292729790026        1.57774978987583     
**************************************************
     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
--------------------------------------------------
  1.474955900787989E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.92965768278365      -0.253129086020465      -7.320770344952968E-002
 -4.769017683874511E-012   7.93869070823019      -4.588822606405120E-002
  2.128460239906998E-012  3.808226523750405E-012   7.77354585830242     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.07856393027710       8.651504375981113E-003   3.71632288135881     
   1.04629559775308       0.290573426528533        7.69147857806850     
   5.02617774952818        4.22468575427609        3.65550552837997     
  0.958646461026096        4.24232144303302        7.60464888363062     
   1.14376346117701        3.98284632843221        3.72378431596493     
   4.91004496302110        4.20333195366123        7.48780939036045     
  0.889553505125352       0.337339020002466        3.85799618171754     
   5.03798258473361       0.159070209075038        7.68101048969564     
   2.89047708790390        6.14729509468465        1.67340200498930     
   6.87019150512134        6.00663785136224        5.61007323379835     
   6.95687661616834        6.09353834650807        1.67324702152647     
   3.02753975004014        6.26610409513402        5.61905325396245     
   2.94324493446227        2.16441608446673        1.70625522369616     
   6.95188753596426        2.04988455418883        5.58098960014453     
   6.94333504210411        2.16370265455682        1.70027386164375     
   3.03137854827717        2.22398684276286        5.57946394490805     
   2.93360552273725        5.84301354663745        3.60364588575912     
   6.89989443326985        5.86749814144410        7.51768371990465     
   6.75393649225083        6.21588744074695        3.67212945044015     
   2.78054011473999        6.76337236859838        7.47718557517822     
   4.91252253446803        6.37253196707161        1.66480226024785     
  0.940260635011857        6.71028328748791        5.78659539554571     
  0.912389636790216        6.00167881259044        1.88627260703979     
   4.81390155952297        5.98153495751496        5.95332506758388     
   7.28728202950578        2.12787095981518        3.62524656509450     
   3.02272008967806        1.71909171674156        7.60632507327722     
   3.21178663663735        2.63834936728933        3.65601476126689     
   6.98326966822007        2.14449456604869        7.50150214978909     
   1.01530890998652        2.32930871603198        1.70456962236533     
   4.95937316584588        2.56993203329890        5.64567620302974     
   4.96635201558578        1.89920009972206        1.78579411614039     
   1.13851887603330        2.03550407347061        5.85858078818693     
   7.01686965890084       0.147099268830471        1.59341361613027     
   3.25271696995737       0.381408140943334        5.05610120376509     
   6.73175395423124        4.15671638579195        1.62162511631244     
   2.76093547651596        4.38038373845907        6.04540181784286     
   3.13334119290498        4.15600734512333        1.43454510284399     
   7.39936487802141        3.98634327806397        5.50330610869287     
   6.63415178640863       0.136492605160409        5.61830630772040     
   2.85401129375913       0.261448620561205        2.00899378757588     
==================================================
     Total energy (eV)
--------------------------------------------------
  -276.948168438197     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.389875523990169       0.915498011522990       -1.43213801649947     
  -1.25426163881648       0.742147464741813       0.262278759545832     
 -8.305270408606433E-003 -0.178535780987756      -0.505211919392975     
 -0.322753017509984       8.794800324647459E-002  0.129431710189136     
  0.183704760691390        1.41898596446582       3.546602714619032E-002
  0.199225882386911      -0.724048337396928       0.940646463689374     
  0.429420841668823      -0.620594728845697      -0.364207880061501     
 -0.240096369115736       0.180745115068147      -0.115529442923877     
  0.843186352162129        1.26934512836457       0.117518196754672     
   1.88903103361325       0.805320697273806       7.974363177203449E-002
  -1.20130967229136      -0.188484560192236       0.380525848112006     
  -3.43289025726502       0.800590793802000      -0.816114253191778     
   1.91021390430248       0.197857358387551       0.511754430938478     
  0.382334105420414        1.32326029705983       0.390595169283337     
 -0.421744981389464      -0.738222601097210      -0.626629898843644     
  0.542710916886344       0.556054350127693        1.17617153244014     
  0.621575632476999       6.780628534010832E-002   1.23071007200937     
  0.285354281909709       0.331460402610234      -9.555950059609199E-002
  0.344350609966463      -0.479723862117683      -0.108282349174016     
   1.33712554328516       -1.42550808183082       0.948627230566209     
 -0.134348636697714      -0.536357348931361      -0.118837648609502     
 -4.440051081015938E-002 -0.867649328559162       -1.35021328908201     
  0.799189089897139       0.113803087896795      -0.216635425519179     
   2.21977896338903       0.131530416337955       -1.05234165056722     
 -0.962624782801672      -0.651200796469114       0.135287510480182     
  0.509367498937195       0.769018428785374      -0.814867366753396     
  -1.15185909431209      -0.100415186741705      -0.132012359168636     
 -0.405743352767180       8.540495347905049E-002  0.650009358433771     
  7.924745035042989E-002  0.528322790669221       4.317692352522132E-002
  0.823994968334393      -0.321044641261702      -0.340343892000377     
  0.129166589900876       0.416335651881269       0.106330273537192     
  -1.17276704066962       8.230744741811577E-002 -0.920805460957415     
  0.475487191186636      -0.113990517529322       0.285645835056015     
 -0.753941382214897       -1.38420557096646       0.859870276570514     
 -0.289853779510678       -1.02377752311148       0.696947882671120     
  1.489059310680708E-002  -1.01723526207476      -0.393874647900045     
 -0.252967562504570       0.159153667062921      -0.305854692732054     
 -0.834317386936258       0.922348935702599      -0.117087066494457     
 -5.782071666040864E-002 -0.634913407120580       0.247318273873897     
 -0.685446809838946      -0.901573308196568       0.600799450597915     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -11.4542498124093       -31.4556818585726        13.8230158234998     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   14.2002588832861        4.87303084228604        3.22829119304178     
**************************************************
     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
--------------------------------------------------
  1.474955900787989E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.85090393273518       2.885426112930209E-002 -0.158984690203782     
 -4.749788626845183E-012   7.89476983073979       5.134942581331138E-002
  2.177057000070858E-012  3.886603746049636E-012   7.86404010893255     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.83824926379595       0.564947722735020        3.82310733118047     
   1.00333811748493       0.372456750417651        7.80246941204903     
   4.90657856813146        4.35860976511525        3.66040925615696     
   1.11170846388973        4.18907594742933        7.81488196593465     
  0.881958411192186        4.44734841894255        3.71275491591292     
   4.97252239152079        4.23219095888036        7.65180692232530     
  0.928764807301600       0.326717510978313        3.80162594914543     
   4.86404762680601       0.387054750433035        7.51208547440449     
   2.92832487920471        6.32494418268990        1.86066777548700     
   6.87845519126096        6.39029573102801        5.64053689628316     
   6.86528148309541        6.29538735410027        1.74021215676868     
   3.04540519497554        6.09007338023249        5.71732371676474     
   2.99045604477552        2.29851038925174        1.95737574738096     
   6.94033132868245        2.40253974108531        5.66143232235022     
   6.87558442189999        2.27717248935909        1.80612507230408     
   2.94964361189540        2.33733993877129        5.77315125056719     
   2.61388957398462        6.00810717476788        3.83650680440499     
   6.60333446545540        6.18747953288800        7.69905465745101     
   7.24900056754368        6.43058869946516        3.57397521549808     
   3.18519039496509        6.25242491019297        7.76658289924510     
   4.87929484663186        6.80936573150670        2.01135506869298     
   1.02382123648659        6.54903589770836        5.82712543473673     
  0.977887615805880        6.12532530560117        1.62838700507223     
   4.99194786726420        6.17330506743773        5.39309726621067     
   6.91256144603642        2.03947423248402        3.67153070014547     
   2.91617960805024        2.18543380591993        7.78184439875114     
   2.94993840499107        2.28925523499341        3.83609774455475     
   6.95014551459607        2.54791799002148        7.66120292631235     
   1.03815677126747        2.61492560076420        1.84110711462312     
   4.99416827894772        2.49602296717811        5.72111017318701     
   4.95214211436937        2.07679828149876        1.71356241047731     
  0.896943069647204        2.44507698520225        5.77352508709681     
   7.00816265955058       0.348433580357068        1.59366366703591     
   3.11686128017735       0.185142767229885        5.55244885348952     
   6.77787808949345        4.27627650823468        1.77527422399913     
   2.52942886249494        4.13710894588688        5.84520748319128     
   3.38892330517577        4.34150336529658        1.86705526458723     
   6.88446286578447        4.38057012249038        5.28642292384927     
   6.97532929598930       0.459470955576750        5.91231050031435     
   2.59614401396401       0.401798788549641        1.86756540131143     
==================================================
     Total energy (eV)
--------------------------------------------------
  -277.053106294272     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.331147869034438      -0.726385988354131      -0.198668523663465     
  2.502276142361965E-002 -8.350804121697866E-002 -0.477818006657691     
  0.456547608023145      -5.473491650118931E-002  0.459276106094980     
 -0.554270892979102       0.345398187789788       6.419566113484573E-005
 -9.357847346475332E-003  -1.13364639237574       0.473920197191540     
  2.731062419303438E-002 -1.090635810191728E-003  0.283664199543699     
  0.870383274364216       0.246463021974557       0.527392320417088     
  0.183416991850422      -0.194547476781778       0.711389460438780     
   1.15951195434710      -0.507629523369929       0.212379804940771     
   1.58541645226645       -1.38599992291340       0.220961076326745     
 -0.881952160226151       0.642177650203860      -0.759886976722790     
  -2.06979712851215        1.94989066757856        1.00502701336086     
 -0.283817495890755       0.900507073674579       -2.58343629251258     
  -1.53299233488064       0.286818398728730       0.209080509045512     
  0.713953096294272       0.880807399767145       -2.09604837833903     
 -0.276587578292689       -2.19305535837187       0.336786661828063     
   1.09410248013238       0.667250035824346       -1.00577873193857     
 -0.139448336991900      -8.186484806118691E-002  -1.55146064389657     
 -0.824446899219690       3.829223232006659E-002   1.92016988435201     
  0.141388197041445       5.932702687234014E-003 -0.683326675223667     
 -6.266007775134830E-002  -1.11516627625427       0.175604906108317     
 -0.191293743556857      -0.659008160487461       0.855171477276184     
  0.148337976924959      -0.419946676851746      -0.322026392635333     
 -0.831736790771826       1.957413364798769E-002 -2.243659891919407E-002
 -0.240711382665187       0.250555165653842        1.26655772332081     
  0.154251142437173       0.145888688326433      -0.412273233143689     
  0.222683524734947       0.312043818438079       0.529816318210400     
 -7.806606875929890E-002  6.514494409162856E-002 -0.381889679720476     
 -0.193320576363521      -0.186408241518458       0.600379612478256     
  -1.60465743161895      -0.118668097112366      -4.371227478070067E-002
 -0.515489364924291       6.499659531538379E-002  0.242418990013966     
   2.53851220683344      -0.913233379595507      -8.554168379422240E-002
  0.857102338439166       0.290742106711053      -0.489320282578948     
  0.255363721924892       0.973922290595305       0.404583333402019     
 -0.706130569570312       0.291415086461562       0.738744064877376     
   1.54348957334988        2.65212731827420      -0.117815196620644     
 -0.822310613442414      -0.181676385252089      -0.765903760056498     
  0.269351129086512       0.119487437148731       0.554865447295848     
 -0.866664228526400      -0.412877646745559      -0.174128774176047     
  0.107415408695748      -0.783187162388435       0.445702478033059     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   4.46446740236309       -16.5837957901310        1.26136147444324     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.29652715766620      -0.667953285303288        15.2224655086984     
**************************************************
     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
--------------------------------------------------
  1.493547754494711E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.84505973051187       4.542682693112755E-002 -0.160610739797366     
 -4.741037310332020E-012   7.88844106804553       6.058700204042994E-002
  2.180880635810273E-012  3.890808176995468E-012   7.87165660646731     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.82550201087876       0.585022222456438        3.82201343608490     
   1.00586765946890       0.373250719015688        7.80072089084469     
   4.89535617781734        4.36139126422254        3.67562773614641     
   1.10544636927910        4.19908819943228        7.81649898366894     
  0.861589575407271        4.46373648662120        3.72154319910200     
   4.97579068867842        4.25049108969372        7.66475510733617     
  0.939373863215558       0.338387074497159        3.79507637679411     
   4.86157936768909       0.386449610154501        7.51601377350815     
   2.94340564885095        6.33574410258124        1.86306223736621     
   6.87144854398870        6.39672963263150        5.65300123965486     
   6.87809265138640        6.30792687005815        1.75642741609190     
   3.06583909759716        6.11044097526711        5.74189115396418     
   2.96710672199780        2.28661051347690        1.95611643158537     
   6.92546058216147        2.40145635910438        5.66937134465124     
   6.87610683830734        2.28411437759587        1.80888555800739     
   2.93329647604017        2.33485626732313        5.78827788421157     
   2.59373104528784        6.05169429196423        3.84509867173430     
   6.54744069548048        6.17956605206340        7.68000050238634     
   7.24640353659099        6.47353452186546        3.60145482579791     
   3.16907717567176        6.24050549423347        7.79514839568825     
   4.87990911879064        6.82423309402127        2.08824230882285     
  0.996724074204902        6.56328926328794        5.90591913032829     
   1.02331210854088        6.15824436543866        1.62018618705870     
   5.01966327526740        6.21786448783973        5.42912197291948     
   6.99107311052112        2.02832019188957        3.65849146502791     
   2.87713759509328        2.23617348614515        7.82524640571161     
   2.96794831744506        2.28951876569048        3.85709205806769     
   6.95472674282694        2.54256782418795        7.67279795818998     
   1.04119279313971        2.58351063111928        1.89890915812893     
   4.97191974451092        2.50587489376087        5.78673477967145     
   4.95142740362278        2.08114149812348        1.70360704396203     
  0.894230356624512        2.45583960293796        5.79432638833353     
   7.04685397663474       0.359230061494933        1.57479673561796     
   3.14153035646211       0.213380390192958        5.52194848723665     
   6.76583601380465        4.31066469610141        1.82691651139882     
   2.54494851984129        4.12925867528015        5.84834343072934     
   3.40938073706683        4.34291675521767        1.91611189595578     
   6.86812019827690        4.32889469269739        5.28419989175556     
   6.95716695554067       0.499639163074444        5.90335538097051     
   2.57212663882804       0.353363570075758        1.85407971390424     
==================================================
     Total energy (eV)
--------------------------------------------------
  -276.958773917846     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.581121030680075      -0.657973679163404      -0.176151868851844     
 -6.551884848551527E-002 -4.839628894147628E-002 -0.472183569238134     
  0.459757850103790       4.292569225401133E-002  0.626205392711554     
 -0.485873709568949       0.283388647873195       6.103928340122994E-002
  0.266979816911015       -1.14709917249596       0.519923916605253     
 -8.422533405417842E-002 -0.130360693202678       0.388993020694818     
   1.01078465303817       8.491682388753377E-002  0.576368804478721     
  0.237837937604296      -0.121922500693224       0.724662309495720     
   1.22421782897744       -1.04974067204508       0.698053472276324     
   1.94750892825187       -1.14790159282831       0.255764496199722     
 -0.923391790280458       0.858442290378170       -1.01619278229654     
  -2.35882091185202        1.63391398536374       0.594776574592187     
  0.222659154517259       0.853759870519770       -2.00071154379293     
  -1.29808165640579       0.440955518584858       0.135178339752803     
  0.588839333720301       0.897494700474282       -2.15069075667373     
 -0.104458549234986       -2.22070369366017       0.399502877066467     
   1.06789721725261       0.575657491823167      -0.711169154201994     
  0.151462716778625       2.663031002737940E-002 -0.745937195459502     
 -0.766693660897896      -0.102963311903500        1.67305524280612     
  0.378550008531316       7.129223696016682E-002 -0.872089753566648     
  0.154042992001617       -1.24360865694002      -0.197291742087536     
  0.199321203988245      -0.798808262856631       0.644027134015501     
 -0.746524776549765      -0.787159988245370      -0.306269084529382     
  -1.40631308933965      -0.177735334540070      -0.273080805055774     
 -0.717132725074653       0.343034868563936        1.68619335681087     
  0.174314983798944      -4.712789846966120E-002 -0.718160951816961     
  0.283128734301160       0.298402058781180       0.130038271386248     
 -4.275785658768153E-002  0.232852646428302      -0.442314259402553     
 -0.478386102914512       0.142882036127103       0.313871292802733     
  -1.44110589232804      -0.197130717739137      -0.182429857299250     
 -0.479838652646067       1.541520205731575E-002  0.291957700768134     
   2.39577169113338      -0.932036315367800      -5.781043157288270E-002
  0.654105798917049       0.308295475249750      -0.510263591583195     
 -1.125420787218014E-002  0.737431110001100       0.798832999082504     
 -0.599910207352844      -5.662407684779031E-002  0.541708122487764     
   1.44038312456064        3.08732854972020      -7.546456310820812E-002
  -1.08258303568653      -0.209021866298266       -1.04339103713156     
  0.210985136787692        1.00948454706414       0.519897937556056     
 -0.866461617210327       -1.21847953943231      -5.944920561331710E-002
  0.308760086357435       0.350984282894976       0.430458980623584     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   11.1675401255920       -10.8071725872428       -2.64791567929092     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.24758542178651       -2.57759067266471        16.5131776619453     
**************************************************
     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
--------------------------------------------------
  1.493547754494711E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.84643022538841       0.162010876189717      -0.193420342128079     
 -4.657062292313433E-012   7.85279505758606       0.181091337434653     
  2.183263719432266E-012  3.920034822446828E-012   7.97090662201453     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.91951144831322       0.594852380340494        3.77765199727549     
   1.05501244595725       0.374317532952295        7.71399994378420     
   4.79270275730533        4.36441143363019        3.99584778887353     
  0.945783760648958        4.35703676279965        7.84886076922798     
  0.849033261371331        4.44440046294463        3.92574435884290     
   4.97011580034683        4.31821685687577      -2.358656339928005E-002
   1.21721193699555       0.521295711369311        3.81549191900745     
   4.95801474394106       0.352566027471923        7.72697170362719     
   3.12138718284102        6.22202584719810        1.97932001513321     
   6.89629371987788        6.34367547095957        5.93853395138600     
   6.94737428215521        6.46609119515687        1.85245933628874     
   2.90374307487647        6.46875277313479        5.99386160650511     
   2.92134297528955        2.39785583562622        1.81186489176406     
   6.76683393785900        2.37578804390352        5.85894198774413     
   6.90522460013346        2.46658179033985        1.77578877704559     
   2.90987361815318        2.45365488356677        5.92652070027192     
   2.80203606050398        6.59465363670130        4.02216196425205     
   6.72729687270564        6.21500287028406        7.89975211087335     
   7.37109874672984        6.76478086462809        3.76590760129830     
   3.50984729418882        6.33482925474972        8.01620240448595     
   4.99136242248214        6.42564770868908        2.15644821455838     
   1.03450593083422        6.17892295329227        6.28828008840730     
   1.04966888504203        5.85036190897810        1.89847987634117     
   5.01500830356013        6.33181275511459        5.45042865414824     
   6.39067271876360        2.28040780520903        3.77004325020248     
   2.61193982846346        2.41502769550013        7.88237118524196     
   3.09235960515379        2.38873746108049        3.87532602048155     
   7.05854279726197        2.85021521970690        7.84382583947027     
  0.982733666516585        2.57849050610443        2.26098378602319     
   4.84382922260434        2.41782421191131        6.13445967794255     
   4.93879278954000        2.03229668582159        1.58953425212746     
  0.930323219150875        1.93388734127719        5.79487286233141     
   7.18667174318821       0.542314694148759        1.50434112147483     
   2.83067264376731       0.479617550559636        6.24903771260972     
   6.64794953449950        4.35293669470416        2.03207657982648     
   3.15877743430662        4.31003324243469        5.81722321337615     
   2.99394160237823        4.29710952388262        1.82075054542880     
   7.00114774648764        4.28847263016178        5.77287034851680     
   6.63486539926789       0.486584714342710        5.94944021476826     
   2.80661656438684       0.283614250951362        1.66674774116401     
==================================================
     Total energy (eV)
--------------------------------------------------
  -276.241021567141     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.597791726015071       -1.55255103401191      -0.159059099388169     
 -0.717416358542785      -0.112308709453855        1.22506193176199     
  0.553434622730819      -0.103411934609355      -0.473825983062615     
  0.478081468664673      -0.362798839979145       0.874043466643613     
  0.415548337290089      -0.138894485930181       0.202699206666102     
 -0.145525485546730      -1.097272811906293E-002 -0.174071203750179     
 -0.771509463398449       9.122328069594225E-002 -0.457071940990758     
 -0.200432914054829       0.386637201321538       0.557983568665740     
  -2.42704678017058        1.53608977886758      -3.046734848661613E-002
 -0.259377071946301        1.05628047073492       -1.74958790374038     
  0.758397732587504       -1.08157348957049        1.14678857874710     
   2.77536902742649       -2.47451676747179      -0.172782975995256     
  0.708183980810456       -1.71226881695138       0.972046741301283     
   1.53837758422802       0.797531052429753       -1.11161943470096     
 -0.622148472045843      -0.378867928549011       0.780475320800855     
 -0.669545990017519       -1.76094419341880      -0.301999870101487     
  8.374650699435511E-002 -0.843106284743716      -0.158950898574162     
 -0.289724259679227      -0.260772248740468      -0.596563571787352     
 -0.979345169341963      -0.889496882574999       0.978795357986087     
  -1.11730817858072      -0.978303185268253      -0.915127027123467     
  0.920979566781201       0.443042385699256       0.575092075556045     
 -0.443354487090659       0.381851221607488       0.115049127234061     
 -3.759264025567814E-002  0.754238208107284      -0.728366623071039     
 -0.802662269698209       0.231860303324274       0.874161160673055     
   1.64768731037911       0.976481827627326       0.745078776636635     
 -6.659521103905752E-002  0.519643308869634      -0.186314898638275     
  0.243432877696880      -0.293965608786354       0.103955773775917     
 -3.771654581590266E-002  -1.10874195761394      -0.452422567657503     
 -0.156523223691280      -0.278300620462802      -0.236120275870268     
 -1.046184478027674E-002  5.198409541132449E-003  0.302120356344057     
 -0.504358009056532       0.777492400771450      -0.212452818986126     
 -0.603301120217570        1.49125581375930      -0.237352148721686     
  0.111026819824608      -7.502601427002528E-002 -0.350689677398011     
   1.43896238255386      -0.204566424285948       -1.43966968528023     
 -0.298029402010332        1.21239441500858       0.414749550091712     
  -1.07502894295763        2.18177105649508       0.277819669676752     
   1.09892262223613       0.172933296394690       0.350026193661284     
 -6.817900577502803E-002   1.28024314275236      -0.851642314057580     
  0.458560584848387      -0.998790527175763       0.210181520727197     
 -0.330353328974031        1.33015762223560       0.285802371563548     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.97594531147897        20.8958244281873       -44.2541748202218     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.39631405830363       -16.9656532572477        8.61245774774259     
**************************************************
     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
--------------------------------------------------
  1.493547754494711E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.85252530191637       0.163668395323526      -0.197121104049410     
 -4.657280338667296E-012   7.85572516646718       0.186748265091271     
  2.183841647959585E-012  3.913151721559243E-012   7.97460118362395     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.93928927268510       0.574658345209793        3.77332053481980     
   1.05379553024093       0.372451323350884        7.70903914017559     
   4.78714288302997        4.36509358466924        4.02022998061059     
  0.938530751997298        4.36416029656593        7.85250313321496     
  0.862805567237262        4.43549097487913        3.94292325687112     
   4.96850326122453        4.31456640127384      -9.005220042426883E-003
   1.23199409176860       0.541438654176883        3.81806255016899     
   4.97138507227061       0.348881188749454        7.75286485057291     
   3.10375874961175        6.21983095261885        1.98033405876683     
   6.88927238299852        6.34886460352141        5.95547829396639     
   6.95581166186963        6.46425681736646        1.86151406081353     
   2.90170508831080        6.45600911871255        6.00249994114412     
   2.94611515145789        2.41581155681056        1.81142700247519     
   6.77062560515708        2.37984469381948        5.86827829838057     
   6.89364478629791        2.48384354002878        1.78598032026094     
   2.91613496421339        2.48271893292972        5.91380622025837     
   2.80147860934314        6.58883275479467        4.03490489985798     
   6.76064987782900        6.19696997308605        7.85076818295137     
   7.40853132370403        6.75634895041455        3.80086256947420     
   3.50236574469597        6.31193297992445        8.02045112977854     
   4.98861750899115        6.43451268568839        2.15314528399220     
   1.00716168023600        6.20726160546404        6.22347530290811     
   1.06451068116448        5.87170851510682        1.94944822685754     
   5.01540435576655        6.34463581454866        5.48060583890862     
   6.34853263180687        2.32681698508860        3.77351566680448     
   2.59714358814334        2.40390597452791        7.88612913388231     
   3.08071395065056        2.37011047659584        3.88250108800079     
   7.06316327374005        2.85161749637090        7.84375567000579     
  0.975939674213150        2.55766910307741        2.24054219464014     
   4.80337989688562        2.41186301052038        6.13551215182833     
   4.93789975948400        2.05801962601133        1.54585744891884     
  0.966308622390637        1.91644551336653        5.74662215283493     
   7.16625689676926       0.561871656195069        1.51672181113780     
   2.80318824960257       0.493503652465235        6.28536614579153     
   6.66469771597206        4.37834030210494        1.98996839198579     
   3.13125665164364        4.36793195648465        5.82131594460954     
   3.02694578284629        4.29730573193248        1.82417515017919     
   7.03075844281732        4.26205990604898        5.79074311000918     
   6.69092388340961       0.472463062602745        5.95275598484797     
   2.83545573802929       0.287878423721435        1.64044131265902     
==================================================
     Total energy (eV)
--------------------------------------------------
  -276.115081283660     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.540521440651083       -1.41553689604721      -0.198133553972387     
 -0.895269075770319       2.563678662740219E-002   1.35235176769606     
  0.595825116160114      -2.839036891383276E-004 -0.564613556496798     
  0.493260984682322      -0.308815689782420       0.850018747277338     
  0.300016325025662      -0.125279819262056       0.203042277307931     
 -6.037323965720176E-002 -2.328815811143631E-002 -0.215498910582077     
 -0.788795864057618      -0.216022863604484      -0.627741681787451     
 -0.319532963212196       0.295073573369202       0.342499020586820     
  -1.97767671564052        1.82554096458176       9.643245188363950E-002
  4.835241625281755E-002  0.892998062665775       -2.62916752249682     
  0.681126059728326      -0.805470890366688        1.06555437572780     
   2.61863915406850       -1.72352796276161      -6.851893757751697E-002
  0.145925388532457       -2.05565518232998       0.792009004621581     
   1.34279418148744       0.323753851579488       -1.25050918289178     
 -0.327941347343619      -0.496429858655514       0.432468861416899     
  -1.23602071681271       -2.02146608259397       0.141445992974141     
  0.176877479880016      -0.713713835939482      -0.215158540632321     
 -0.332967453255704      -0.172985406919175       0.869150655108735     
  -1.34403757107349      -0.863120909065273       0.421946959394524     
  -1.13508139353150      -0.833184350731434      -0.930684690672980     
  0.950123313561824       0.384676322268821       0.498832048399258     
 -0.130221532853165       9.548791421128612E-002  0.509923360852141     
 -0.106217743095540       0.597508153063401       -1.03692186366199     
 -0.854128908547802       0.152761979298589       0.760099497025154     
   1.59098259811370       0.829828474971045       0.637382892242007     
 -6.754468211173596E-002  0.735642761906542      -0.356921128433882     
  0.397545092940785      -0.118265130990506       2.111492352754074E-002
  2.453763766187916E-002  -1.09240129925794      -0.247698213954647     
 -4.678104763603477E-002 -8.649967560360290E-002 -7.746477441875352E-002
  0.905275192282006       4.356060216246781E-002  0.371038466182682     
 -0.403085298968970       0.822808586587080       3.032673615099885E-002
  -1.07083724934943        1.89012571433935       9.604966949585386E-002
  7.711383922304933E-002 -0.387988913083358      -0.282985431764417     
   1.95798402143845      -0.778538032737919       -1.74664297642252     
 -0.311666426305256        1.13713270392903       0.582603942344451     
 -0.989084000637573        1.60701725894976       0.222982577345257     
   1.01860840197126       0.180967662183580       0.431325020108687     
 -0.177707321906072        1.75938808983077      -0.947474087120376     
  0.109776836955983      -0.599269874474472       0.262633265209959     
 -0.320027982127809        1.24560812658800       0.400697926856994     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -4.77277925072248        13.4133150660675       -43.8334213374328     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -10.3871891560380       -17.0205948219641        9.16752751150744     
**************************************************
     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
--------------------------------------------------
  1.493547754494711E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.85869666441504       0.163862594739063      -0.200385846290418     
 -4.650034753289253E-012   7.85972454731076       0.192276204672607     
  2.184333887876485E-012  3.922196820884108E-012   7.97798430870270     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.95773216486226       0.550340984366393        3.76817040245110     
   1.05049175672678       0.370781083368605        7.70777489997716     
   4.78353074254941        4.36475534321650        4.04194799555529     
  0.932756714811713        4.37091434931440        7.85910620699929     
  0.876391671689916        4.42696488267950        3.95985114746782     
   4.96706268821356        4.30964876463018       6.489944095075760E-003
   1.24429320314387       0.559767993819436        3.82008992961755     
   4.98466379673150       0.345912216046905        7.78049588165898     
   3.08106003031950        6.22153011102729        1.98260110045838     
   6.88047990971258        6.35597695799231        5.96888526500776     
   6.96745001585223        6.46177263657441        1.87214214268403     
   2.90583619520982        6.44001112830002        6.01080848342247     
   2.97092106477045        2.42724334650338        1.81333945258998     
   6.77827267650644        2.38363295606922        5.87416187362204     
   6.87944482497009        2.49740413619827        1.79705475332586     
   2.92051183855915        2.50758643446780        5.90220386958299     
   2.80300901950183        6.57503647746121        4.04377288942159     
   6.79266887993697        6.17516998360116        7.81601233417451     
   7.42739556917703        6.73769699615240        3.84066230575874     
   3.47970556595890        6.27606020871935        8.01075752526102     
   5.00476169413660        6.44830038035807        2.15997740105181     
  0.976224494293347        6.23449556722807        6.16638675179949     
   1.07436149014209        5.90379202503359        1.98217796776915     
   5.00467131005607        6.35878593472403        5.52353129372152     
   6.33002137213459        2.38624615692763        3.78524200891134     
   2.58207778923034        2.40101446964431        7.88118724582178     
   3.07572512942620        2.34738591204753        3.88680007092878     
   7.06737910938643        2.83388190846207        7.84031545178613     
  0.971154339216223        2.53687244829049        2.21690512798306     
   4.77982291214068        2.40554635106025        6.13836149123049     
   4.93225389032066        2.09834362400555        1.50526952238174     
  0.981878494304385        1.92560615673953        5.69765140977896     
   7.14518510959593       0.575707042414913        1.52352342935466     
   2.80056544919787       0.496520375573653        6.29643236797364     
   6.67611808649330        4.41853011468562        1.95814708732954     
   3.09494367892662        4.44864643166295        5.82858238924764     
   3.07664057801621        4.29678588323782        1.83240180666700     
   7.05616891417054        4.26040469328142        5.79997706315459     
   6.74820643111022       0.444504320424270        5.95536051891134     
   2.85985575676979       0.308192810802404        1.62053353566175     
==================================================
     Total energy (eV)
--------------------------------------------------
  -276.211818229145     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.392895953079065       -1.12061019552486      -0.190308229747584     
 -0.841823321062293       0.194179368697919        1.29589224232041     
  0.563915063221716       0.141583370720051      -0.593868281396605     
  0.507020379901566      -0.353626046321140       0.778291786886934     
  0.199912092563524      -0.120974647639864       0.212370020881639     
  3.182491882487163E-003 -2.926800013088772E-002 -0.297682274299627     
 -0.781424573973104      -0.543497926382506      -0.740265487370504     
 -0.468714806009071       0.174306194087733       0.147410063215248     
  -1.24486607808618        2.04699241302834       0.117572775023013     
  0.284966311859484       0.619386334014940       -3.36616517972162     
  0.515342517193088      -0.576350092852592        1.08631078622538     
   2.08599861324858      -0.939904742558035       1.060901068105853E-002
 -0.487350703452913       -2.19731781052807       0.516119280449648     
   1.13083494229335       7.845131442063231E-002  -1.32205354745666     
  2.233064878059838E-002 -0.301659930371838       0.125681609992587     
  -1.63071126634758       -1.99381221116508       0.533126772746685     
  0.238495132182943      -0.515213019906704      -0.365197528094648     
 -0.400109803791226      -9.389214426978931E-002   1.99532058056683     
  -1.55686869668791      -0.733832368386092      -9.628985263621169E-002
  -1.06727418410988      -0.537097516415305      -0.634369163037872     
  0.503352606850655       0.374666883275522       0.351561763749421     
  0.472556547274306      -4.475105697534700E-002  0.797863127865456     
 -8.099323897921355E-002  0.422488924027121       -1.16522442332610     
 -0.860302595563875       9.670035924880135E-002  0.592055125761081     
   1.37288268718664       0.414509499114046       0.459588595256811     
 -4.768358505946050E-002  0.903274753626237      -0.377640418574571     
  0.537236007133889       4.416111631094411E-002 -5.383054520717758E-002
  7.452493863093426E-002 -0.979973933008673      -6.688175340511628E-002
 -2.409575821413924E-002  9.436927242273459E-002  9.501644313125648E-002
   1.54067044843165       0.152596181964248       0.371002156550104     
 -0.156134183087310       0.728948241612863       0.219615557410933     
  -1.23948322642849        2.04785840967853       0.467891050920623     
  3.923581500064303E-002 -0.524572403419259      -0.160536893705249     
   2.05444391906241      -0.826847910742437       -1.84549797150847     
 -0.193051142462799       0.607654912254751       0.637569712084210     
 -0.791774909275849       0.238448579076471       0.115677232226623     
  0.874654959028213       0.244067296865520       0.528957036028436     
 -0.292668160035553        1.78498885048917      -0.943238996248082     
 -0.179724414075286       7.480405091956227E-002  0.288362239471560     
 -0.276552223307942       0.952713973583112       0.474784130154948     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -10.0269584203541        2.14604839947014       -43.4782385021955     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -13.4016001609927       -16.2629265608776        9.95824938691449     
**************************************************
     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
--------------------------------------------------
  1.493547754494711E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.86541278553369       0.164192383680179      -0.205305427740411     
 -4.652798176305650E-012   7.86625525436323       0.196099264973134     
  2.188988810017056E-012  3.920554047883334E-012   7.98067880338973     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.97593278992423       0.522647178965321        3.75943543830036     
   1.04568644408631       0.370059687532808        7.70712809523606     
   4.78188467117911        4.36585423870105        4.05799074922388     
  0.928605599128731        4.37746846956877        7.86405838159646     
  0.891823725628526        4.41888108297657        3.97515009132439     
   4.96491314159732        4.30640634875522       2.020654962891042E-002
   1.25483889625881       0.576763697068461        3.82027592758757     
   4.99824521629292       0.343693394310741        7.80634207392542     
   3.05701484050661        6.22892045829461        1.98291541433023     
   6.87198921038769        6.36764149664215        5.97289719360072     
   6.98139719901001        6.46076653502289        1.88230470839623     
   2.91478145477070        6.42491308366223        6.01611342127520     
   2.99599040218494        2.43244334124450        1.81445302740124     
   6.78981514840546        2.38880722486976        5.87473606840279     
   6.86534356160929        2.51050172655205        1.80656040959109     
   2.92196969428899        2.52841182568447        5.88968291831389     
   2.81072242411518        6.55437751338050        4.04829122535321     
   6.82088631342584        6.15260851662452        7.80798061181920     
   7.42428461307520        6.71154954528699        3.87848371049542     
   3.44432001082400        6.23258735145827        7.98992890810647     
   5.03120872750070        6.46822658190616        2.17192028126125     
  0.950853728542108        6.26171077736607        6.11634152090434     
   1.08553057714894        5.94652478458049        1.99258694111820     
   4.98194903894222        6.37387189715028        5.57181912451417     
   6.33137520212406        2.45353742122283        3.80093551840852     
   2.56562082646484        2.41447605582474        7.86780571662315     
   3.07822579805639        2.32310259816475        3.88750977784764     
   7.07214198971682        2.79867175329242        7.83273759014883     
  0.971676131900606        2.51676411599665        2.19162586739438     
   4.78229415398998        2.40399434602303        6.13862694939900     
   4.92509343259711        2.15002292283634        1.46488882801830     
  0.976525925125207        1.96636882550024        5.65644579372995     
   7.12671550660004       0.577039199425475        1.52721753741372     
   2.82761372262584       0.493132520932239        6.28024233969054     
   6.68535915245360        4.46860259902891        1.93346885729290     
   3.04958096835949        4.53104911214337        5.83673371085094     
   3.13951148504662        4.30120953098460        1.84465061180326     
   7.07550422234986        4.28900474606347        5.79299122607665     
   6.80389060029432       0.414281238562762        5.96045466042011     
   2.88230411556073       0.340235163153974        1.60473451861882     
==================================================
     Total energy (eV)
--------------------------------------------------
  -276.481615305562     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.252505888887802      -0.818358304344967      -0.135001718047118     
 -0.557057468220191       0.320679506886607        1.10504731867031     
  0.513912101579913       0.332829687994359      -0.580514128892591     
  0.469933492204186      -0.373572909637764       0.688354951640073     
  7.995151735389111E-002 -8.616201438761567E-002  0.190955313997442     
  0.102293961712546       3.271107706662819E-002 -0.395942478470503     
 -0.774510047221205      -0.868031586645445      -0.754307884353460     
 -0.585163546317538       3.970216564970312E-002 -1.023631019070272E-002
 -0.447021802970176        2.03744955757420       8.861769274623069E-002
  0.437397598017509       0.202037588763005       -3.41042504313086     
  0.345777027376659      -0.316789778320622        1.08723137061411     
   1.42721129373982       0.238512618968379       8.066025138003843E-002
  -1.19445544448629       -2.13544712104084       0.174070620830129     
  0.880193485248143       0.241234136697584       -1.25854326311803     
  0.475614751339638      -8.245984111930084E-002 -9.208350509451033E-002
  -1.60485454739192       -2.00001238533863       0.857775989147779     
  0.236954067490858      -0.265631540610057      -0.644032740786981     
 -0.450816918365645       4.968774437712257E-002   2.22162241147058     
  -1.58299173444759      -0.532215254946580      -0.546144556050602     
 -0.938890762349397      -0.159495206132118      -0.133897417584639     
 -0.146948723569823       0.400943478125425       0.217147534306805     
  0.977100872631260      -8.551788538948271E-002   1.02757452663807     
 -7.937352344537971E-002  0.225038068472329       -1.11461198363986     
 -0.667888014279614       6.764577323198082E-002  0.418627234951287     
   1.17749895717249      -0.114247772451633       0.220121496056350     
  0.101318828143199       0.957584458063482      -0.129474117317353     
  0.657921372294024       0.165749781949981      -0.258787998242392     
  6.732654695531291E-002 -0.825347114359882      -2.658531874217828E-002
 -1.447414545241452E-002  0.274126364007044       0.250254331573424     
   1.67188166652034       0.308372608452131       0.295912777807287     
  7.290055281295406E-002  0.529099209547862       0.376689693063844     
  -1.17671823035234        1.91943987305982       0.703972573662315     
 -1.187423701398041E-002 -0.539104468155282      -3.443349889848546E-002
   1.67259347987403      -0.556161528429509       -1.68306409511475     
 -4.280145501988945E-002 -5.878752326422803E-002  0.631737619876108     
 -0.502380915219038       -1.58899463205022      -8.133697793641302E-002
  0.683284224081258       0.417884895291920       0.667793559868418     
 -0.393398439879219        1.38885200906007      -0.807922921020213     
 -0.394570281627599       0.770084695878745       0.285083824384496     
 -0.225210350836374       0.491819842682123       0.498988504388481     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -17.8226122855459       -6.06275656407551       -50.4992615473239     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -16.1317595980102       -14.7307352085030        11.4087249687566     
**************************************************
     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
--------------------------------------------------
  1.504873995000554E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.89560314735975       0.150500935288597      -0.231696990875202     
 -4.682308229989237E-012   7.92959344974948       0.171188371008491     
  2.162587719821134E-012  3.908468908179206E-012   7.95426593832371     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.09048290159803       0.293175614500735        3.68629657055679     
   1.00958497151445       0.385051562783271        7.71681129171591     
   4.80543688741971        4.41356337605057        4.07603935700946     
  0.919478617943988        4.38537601471883        7.86133869248370     
  0.954118474126548        4.36942415277000        4.04431021485744     
   4.95769605286329        4.33127572295967       5.585461348048081E-002
   1.24653317288334       0.613062459103892        3.75873022390091     
   5.05131748401772       0.307227800223331      -2.749464095407480E-002
   2.94310691912939        6.40442697049174        1.93539597058808     
   6.85959234936650        6.45418654548907        5.82217697755172     
   7.03074451013991        6.42775429129268        1.96457626324112     
   2.99892996789922        6.38144668091704        5.95926935456969     
   3.03254065305246        2.38491745677120        1.79224889529347     
   6.88731915668760        2.47066334673674        5.76890496512017     
   6.83065929106574        2.56901156169619        1.84702442023459     
   2.89013907383552        2.48117911675780        5.82392455238835     
   2.88716950303109        6.44316790240633        3.82856339072204     
   6.77567673695011        6.19356668818938      -4.713876616739370E-002
   6.90950160985426        6.53356487820672        3.88129420634263     
   2.90713996184743        6.02392297976682        7.93888581910285     
   4.95518245705513        6.70599079379381        2.12619887903473     
   1.03706161466989        6.50624047980480        6.14041732500012     
   1.01977838895489        6.25919277501853        1.66819699920239     
   4.97084263551839        6.44342951051943        5.89163682197548     
   6.61341832660788        2.55308635516551        3.80921542161446     
   2.64084972214254        2.76227770131205        7.75954839298299     
   3.30975250178690        2.25426206263549        3.76112662448822     
   7.17018634398997        2.39539237564962        7.74559078032541     
   1.01008275362135        2.53757968498499        2.14412078713006     
   4.94521204129420        2.62584152578672        6.16840161903894     
   4.95068906173590        2.39268421317224        1.40126143070683     
  0.889390165211942        2.62719445958498        5.54048150362817     
   7.01505292919226       0.499084449484505        1.65344862010072     
   3.24000483804508       0.472929046794347        5.76186247756119     
   6.75626471684962        4.41870832004390        2.04891115824867     
   2.57673119150143        4.32560662974270        5.68081045968664     
   3.46170793195176        4.42534528071663        2.17930180213786     
   6.94080074764209        4.55714761105137        5.58828742918853     
   6.86700029468983       0.566713990543850        6.02740594362691     
   2.95050631986229       0.435382362697778        1.61243688324668     
==================================================
     Total energy (eV)
--------------------------------------------------
  -276.084998292525     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.607738241460795        1.26810321452810       0.923138656612715     
 -3.174700924307955E-002  5.166317424698554E-002  0.613031877903803     
  0.538636386537066      -2.201175492609350E-002  8.013187136804670E-002
 -0.380489240830352       0.221320393510064      -3.441222385051249E-002
 -0.633013962916947       0.840916105007014       -1.41294348216319     
 -0.174405886205838       0.937060421292902      -0.494979502527816     
 -0.267545560176369      -0.352602773068513       0.156529330655682     
  0.170812701164658       0.320342436768731      -0.876394461249704     
   1.72916090488816       -1.51348481950089      -0.267767562039313     
   1.81921445568740       0.505946351921286        1.42424361980715     
  -1.76162948427215       0.106939659253211       -1.65167350174541     
 -0.821599745654060       7.560485561507682E-003 -0.294963006929058     
 -0.679686319039614        2.06213390628977       0.628140039858590     
 -0.998978821543269        1.26865517377463       0.350877976789679     
   2.14162771696404       -2.09105060526232      -0.989729707532921     
   1.68897261465053       -1.58550995326777       1.873312763336356E-002
 -0.430428376352900       0.515063580503423        1.81014768105791     
 -0.189814088682407       0.216627131695290      -0.335544029791741     
  0.841250905728578       0.444218023481834       0.164017831292411     
   1.06043693575020       0.556974720183835      -0.550467827057505     
  9.376496850218814E-002 -0.833105238673645      -0.978915347274641     
 -0.725350324876225       0.172110623969550      -0.416995951815374     
 -0.130957652343683      -0.207202451445127       0.919516737056766     
 -0.958804746375180      -0.475685118635613      -0.241249594289121     
 -0.407942147635306       -1.03259898933521      -4.939987875394414E-002
  0.399534075988492       -1.12078934904954       0.864329393418336     
 -0.164301394335137      -0.236120110040022       0.156651765680299     
  0.200298844470835        1.07850741049256       0.241526056225790     
  0.354713381428833       0.148064329197313       0.298466107650597     
 -0.364381925435202       0.162606006116146      -0.329973717204758     
 -0.521400700500215      -0.984438070498357       0.514188641065697     
  0.270094490238164       -2.42306503557058       0.590382642993806     
  0.414867042618717       0.147487290193292       0.411295538144644     
 -0.927887422356627       9.731414568334219E-002  0.649496505835597     
 -9.265343567201868E-002   1.61310693819959      -0.168168446004491     
   1.69934914439770        1.96397303648768       0.356672277538571     
  -1.59465493985472      -0.218316040190881       -1.21226650450622     
  0.144162114769669      -0.882937725479783       0.476035925473137     
 -5.471820650716416E-002 -0.911892878679048      -0.906755134704269     
 -0.637462834065340       0.178548999462422      -0.433975773266163     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -33.0985537888704       -26.3741351362472       -40.7918453417356     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -16.6623705164387       -15.5951799245673        26.0151308461695     
**************************************************
     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
--------------------------------------------------
  1.504873995000554E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.89426459789727       0.145481369602079      -0.229616871142991     
 -4.688219021967314E-012   7.93686277916481       0.159316064964989     
  2.155991739452708E-012  3.912642774648641E-012   7.94601662305857     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.09803359548848       0.270342055500319        3.68659488501133     
   1.00551845687823       0.388032389036347        7.71995053205733     
   4.81024772677924        4.42322008728025        4.07268678705723     
  0.916568769441949        4.38479115170454        7.85210489163178     
  0.954564721079932        4.36759346790725        4.03866396815628     
   4.95641402792687        4.34228562085433       5.280156233380487E-002
   1.23880158823734       0.611101328150870        3.74552385526920     
   5.05348304643521       0.302077635109329      -1.490004196330354E-002
   2.94520316919578        6.42519090473585        1.92222415459330     
   6.86797148142881        6.46566293541815        5.80171666977815     
   7.01704690771714        6.42033598272125        1.96549799785728     
   2.99824750070560        6.37793462550554        5.94035951027646     
   3.01976376865055        2.38935874133964        1.79080906795233     
   6.88913183151708        2.48856286487802        5.75110940831093     
   6.84378657856148        2.56100005415408        1.84706256431723     
   2.89312623694453        2.44619465191583        5.81623713609703     
   2.87478692450018        6.45062965988519        3.83447059296530     
   6.73492984864771        6.22243760149186        7.85725632443335     
   6.84817100045936        6.53852914091384        3.89065368791982     
   2.85723362792296        6.03622005170752        7.93374708368647     
   4.92941881146824        6.70828674259792        2.07160487935343     
   1.01662764680655        6.53964003223536        6.15395690154787     
  0.997899024556468        6.28153621275820        1.63243583067682     
   5.00194477119526        6.41785645931685        5.91010578415705     
   6.63110842571644        2.48588829144877        3.79327252907885     
   2.68417199051233        2.76421498761172        7.77999718285795     
   3.34327319647881        2.24339285179369        3.74394533970448     
   7.19722145888020        2.38194335922574        7.74636032561845     
   1.01912210957444        2.56286601299640        2.15582374967758     
   4.91587075123022        2.67899556521564        6.15719157144307     
   4.95065358555262        2.36394143354427        1.43623057985906     
  0.920480610632318        2.63311315885884        5.53767591442551     
   7.01247698103210       0.489209715908817        1.70247368873877     
   3.24858151072584       0.479513283696788        5.71097499105035     
   6.76155413085042        4.41614856561614        2.07324946453479     
   2.55747201755980        4.38074879787727        5.64594660158752     
   3.42036773249608        4.42316863077605        2.20631054258230     
   6.90822392309732        4.52115182232850        5.58440565276037     
   6.85014107327526       0.575429447883784        5.99800083772730     
   2.93878259928983       0.417611415276405        1.60287953344792     
==================================================
     Total energy (eV)
--------------------------------------------------
  -276.200510000268     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.756856004326588        1.41559119552773       0.818893381303799     
 -9.811266790773830E-002 -3.169106593495707E-002  0.560376369221187     
  0.418257948361525      -0.126303582046961       8.874645376007578E-002
 -0.303547732133289       0.246680264880382      -8.233075793806190E-002
 -0.667710582494535       0.935494314158566       -1.57900523082211     
 -0.241115756151281       0.799689288150049      -0.315765850056664     
 -0.259199830587095      -0.389418810044845       0.190222340831018     
  0.234001859040412       0.378645548627138      -0.973909553986341     
   1.14002988541411       -2.04123265715684      -8.874138595355695E-003
   1.91957330412947       0.154793883485432        1.83051514932215     
  -1.51048054850828       0.197976335077419       -1.91401764033737     
 -0.852070767628523       0.168720118817011      -0.272134685963740     
 -0.245774685612248        1.84130961508444       0.835382275200305     
 -0.988282692830674       0.884531328629770       0.444808159904924     
   1.80825105080964       -2.04001344322055      -0.965261097608748     
   1.72410215314997      -0.108426775530584      -3.477426124253918E-003
 -0.341484028906987       0.573081474328252        1.49310727546695     
  0.107893127262167       8.699174692346583E-002  0.215118730748953     
  0.987825177675943       0.194306829579741      -0.300181974603025     
   1.30605962966984       0.517488937110737      -0.749702724005988     
  0.273030691511808      -0.853531103857433      -0.680529529316883     
 -0.477276004689252       9.904670858224580E-002 -0.631849400708852     
 -5.192096495898920E-002 -0.214870200638333        1.16244561173472     
  -1.85791082096772      -0.387364982679962      -0.300883147664262     
 -0.358700565183349      -0.813766051133893       0.108478362933504     
  0.194087639942062       -1.01748332737519       0.226554043598271     
 -0.415540418922908      -0.181544028376950       0.449675011437750     
  1.079267730211992E-002   1.15065157215693       0.139507968413229     
  0.174627227302612       4.015064755581459E-002  0.250860951841343     
 -7.298950617260914E-002 -6.394572871401052E-002 -0.404822990633218     
 -0.297115070499750      -0.669999496348078       0.245096807045645     
 -3.629266373650004E-002  -2.48598020682760       0.673355209889326     
  0.432377057213831       0.158051327066627       0.251248949915582     
 -0.868606128874807      -0.171043884471750       0.848898033304252     
 -0.149922427512953        1.57681636965986      -0.266434393348382     
   1.97394734120604       0.819649472916472       0.791696776156204     
  -1.47756152103552      -0.174628023746672       -1.36433827809811     
  0.355955824683072      -0.297301474966876       0.434548545506507     
 -5.444573940823250E-002 -0.896512008220945      -0.809116504269525     
 -0.676396824940791       0.724032115170087      -0.438978417184750     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -34.4048995105212       -35.3958305876232       -41.5797367898267     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -15.6706618759347       -14.3996605588908        26.9430687274056     
**************************************************
     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
--------------------------------------------------
  1.504873995000554E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.84080732625547       3.814891350238280E-002 -0.119311375994063     
 -4.699871834346616E-012   7.98524686820315       3.831477850576156E-002
  1.998835053142615E-012  3.863953945756134E-012   7.80681725759277     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.98309714811574       0.233914761628472        3.79326141046335     
  0.922552078089920       0.441617720406078        7.68976983968906     
   4.82687696199282        4.41927129960719        4.04039071380439     
  0.961448667166152        4.37044311165933        7.73845884178257     
  0.919079648657860        4.42312471079909        3.81216011984875     
   4.86450769972307        4.47078197922779      -4.477755697112003E-003
   1.09214596327851       0.500654569170132        3.66909739845868     
   5.02122012614173       0.293996804842707      -2.372008398399897E-002
   2.86788595641206        6.40794657511443        1.82532941929686     
   6.88871017524747        6.47992831971292        5.83783848240036     
   6.78217907003336        6.35322494598780        1.82975565572288     
   2.86748014771038        6.43161934306217        5.75281351643015     
   2.97619962122620        2.47361163795663        1.89762938359641     
   6.86029933552854        2.45275892605034        5.69156904270358     
   6.94023566082908        2.31598252311268        1.84893983446227     
   3.06561940729026        2.25432084286414        5.76933438026286     
   2.84547157800311        6.75735593682474        3.70273984398463     
   6.85038071141339        6.31908627469438        7.72226394666929     
   6.87097618196217        6.27844215749769        3.84104993983488     
   3.04391791598369        6.32919190832164        7.70771867793871     
   4.82190800867702        6.33544476505914        1.80390687765619     
   1.01762809356304        6.64841690940410        5.77383958596540     
  0.943721758657246        6.18122060189161        1.99199250745289     
   4.96002124162357        6.00399235847367        5.71767379794535     
   6.71642384897224        2.15111508838885        3.79690676828296     
   2.79282800553501        2.52117937371425        7.66888879172608     
   3.11551238064343        2.15072405451933        3.82606941598777     
   7.07280975028403        2.69364535368961        7.69821557355488     
  0.992095432175110        2.58364571043114        2.19284191690608     
   5.05503539925690        2.64901075069845        5.82602778675058     
   4.95034698663334        2.06842250447276        1.72036583816890     
  0.981316273324275        1.79535020008069        5.72259211951662     
   7.13988518780459       0.315391517261454        1.70296910916393     
   3.21044446294503       0.320907879097190        6.07422148279602     
   6.57599280404522        4.21530247550425        2.04587842132150     
   2.76051360587619        4.13841168878673        5.57033501839129     
   2.72350666205168        4.49897422991725        1.97940041924070     
   7.29612814296418        4.54580900085529        5.76993962508714     
   6.41008357341155       0.467929734993087        5.82746286630563     
   2.64642994991260       0.484640749602860        1.61766800086570     
==================================================
     Total energy (eV)
--------------------------------------------------
  -276.763112941946     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.200164263518310       0.312581964138282      -0.119656383765322     
  0.484061260171087      -8.473214297819770E-002 -8.320866030459034E-003
  0.304077577408516      -0.457472964610940       -1.29920089726796     
  0.659052407393937       8.904814515282000E-002  0.376471300359450     
 -0.170592382255922       0.316741573682751       0.305103856490753     
  0.105606019825534      -0.607584362834357      -0.120630303019293     
 -0.343273651097034      -0.592738126007661       0.240062492890476     
 -0.897757432025730       0.225930582541819       0.168492276161195     
 -0.474288342940355        1.15164683004854       1.287034769912116E-002
 -1.961962654173331E-002 -0.730099433698742       -2.52820951080879     
   1.77508020448051      -0.732434562553362        1.70072906360948     
   2.12293822958525      -0.935566146469845       5.480032452395836E-002
 -4.249162125085195E-002  -1.31404650388652       -1.10696170273778     
   2.95947493643014      -0.750751999601807       0.955209144299122     
  -1.84066252096475        1.06732565903215      -0.218161836486161     
  -1.50479070020008       0.192718835390453       0.146391979920658     
  0.687383627306693      -0.497224644928137        1.84584213472371     
 -3.383882391834823E-002 -4.276270348849825E-002  0.264341351209617     
 -0.397244315425119       0.727938755020274      -0.362915888449191     
 -0.408974952904996      -0.771169624841458      -0.369941351967979     
  0.226223673189877       0.526041572224714       0.308817140492784     
  -1.07405461481260       0.387658748847822       0.334342641655344     
 -0.904033798782528       0.132089123163342      -0.583652732847362     
 -0.955883469602975       0.890234868361373       0.638467324335022     
  0.111198938117947       4.740067538267328E-003 -0.585305639635861     
  0.126958608425397       0.490282105308303        1.21609453033694     
  0.478951059848108      -0.309608000389538      -0.101797645581754     
 -8.357927397945095E-002 -0.839950883971406      -4.310392498725846E-004
  0.234907871688765      -0.234456793670176      -0.361418971133077     
  -2.92891632757545       0.693543422340317       0.598928010216510     
 -0.196856106514376       0.146554575737554      -0.154513325437981     
  0.433264497620722        1.32261586096804      -0.252839525882953     
 -0.541439796442938       0.455567562505228      -9.186041974510648E-002
  0.457085194773500       7.118361103132162E-002 -0.609936966345478     
  4.003606051820482E-002   1.24371161912184      -0.126258143098868     
 -0.403259534419640        2.25188371985320      -0.159988120571029     
   1.48174081506624       -1.51328248945665       0.257716497278010     
 -0.529216294255090       -1.69426744113422      -0.581287671526358     
  0.637706320711466      -0.298701452149658       0.157842092145266     
  0.630532400363173      -0.293018937149930       0.160339607915379     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -4.34619247554701       -38.4577707185053        28.9516354166422     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -11.2881422101700       -1.33507679743733        9.50095715365937     
**************************************************
     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
--------------------------------------------------
  1.504873995000554E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.83432144933620       2.515221404524348E-002 -0.106319775671013     
 -4.702270565352460E-012   7.98533033979925       2.600084038229660E-002
  1.992214298078253E-012  3.854349938503570E-012   7.79420097533889     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.96096026769027       0.236694984879382        3.80618837928852     
  0.912317523347987       0.445669204045343        7.68191917319988     
   4.82914052902358        4.41043047558096        4.02873690537222     
  0.981699231273901        4.37026377343794        7.73171780204559     
  0.915926903867911        4.43342790407996        3.79024194142819     
   4.85000673920196        4.47165488943565      -1.373270012888955E-002
   1.07433662464218       0.481918589503767        3.66859973865236     
   5.00541270486579       0.296269601153080      -3.527435812914803E-002
   2.84838233255492        6.40482469786734        1.82211661953712     
   6.87602131005385        6.46167917885790        5.83635033094401     
   6.77740806797346        6.34089752599276        1.82223937796770     
   2.86129954898188        6.42610536019753        5.73560293678945     
   2.98429818807127        2.46219658338919        1.90270786162740     
   6.87554523055510        2.42429541551615        5.70097646602159     
   6.92364754500795        2.29852909745161        1.85423958633053     
   3.07401003367999        2.25680319185229        5.77250102921732     
   2.89578186404472        6.76113120221129        3.71986683408628     
   6.90102867999091        6.31740432800583        7.69339810458055     
   6.88100170000945        6.26455282892654        3.83641582801223     
   3.05138601144979        6.32426814766886        7.68695284590922     
   4.78559306321887        6.33634777995929        1.84583706266902     
  0.996811973393844        6.64681575992112        5.72782020826155     
  0.910232604186302        6.15135918436657        2.01843215273347     
   4.98975261044728        6.01441996459765        5.69194977180818     
   6.73977994829072        2.18241392511251        3.78586499747259     
   2.77732671747965        2.53522492429175        7.70060379131110     
   3.07703331354637        2.14152775395973        3.81852026017736     
   7.02338215854691        2.66503802419754        7.69240658699992     
   1.00977020763235        2.54459342505845        2.16003792537383     
   5.03326855994929        2.62370452148638        5.82055701287553     
   4.93552131158389        2.06329975837295        1.72028720195405     
  0.987411077267034        1.77739642810371        5.73702406248305     
   7.12807772525470       0.286843135833633        1.63347066537521     
   3.25563852425703       0.337600853213369        6.13726775577363     
   6.54415537980203        4.20734831133922        2.01899614125311     
   2.71826887337050        4.13001823262031        5.55414576922838     
   2.73484854769530        4.47657522488567        1.97016717303298     
   7.37765780216830        4.49774094709157        5.77421836717931     
   6.36814398597308       0.478027328757982        5.87111156357899     
   2.65741047461200       0.463240999206059        1.66165346375465     
==================================================
     Total energy (eV)
--------------------------------------------------
  -276.838815272280     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.103804229167293       0.290214303548840      -9.545229504435285E-002
  0.678578751485854      -0.127484406636296       3.110681865729773E-002
  0.274085535434001      -0.435589685795576       -1.27557169651028     
  0.536295898039339      -5.812234599950090E-002  0.428252873484093     
 -0.183351475998611       1.819073636950460E-002  0.354915301522004     
  0.151584798767490      -0.650043453839867      -1.695782744941993E-002
 -0.298343643252194      -0.551289519030365       0.237323701675021     
 -0.769952098648017       0.150582657522232       0.692809440626987     
 -0.244554672031617       0.998192498806160       0.187906909592982     
  0.533720601327498      -0.666580704262731       -2.87334181563484     
   1.11628039694062      -0.839333803981448        1.62428111490401     
   1.90389673059295      -0.520667152849422       0.339486120722718     
 -0.186590421256567       -1.31616163856899       -1.11549125017102     
   2.14505785849959      -0.380239554757099       0.842946068692333     
  -1.50033257896049        1.09047762055643      -0.593242970249153     
  -1.63084044454313       0.158704246380188       0.306551421506810     
  0.291792759635146      -0.535631711474664        1.51130838553753     
 -0.135381668169697      -0.166376996011234       0.698905934057456     
 -0.509559584688422       0.795390744700006      -0.297069557740032     
 -0.539043820700817      -0.837179736822420      -0.272415847984654     
  0.815733493833116       0.484088601300140       7.142751751067961E-002
 -0.380729852029301       0.499972588784721       0.342765214829200     
 -0.387981915070054       0.258478374147300      -0.682518083264054     
  -1.54109402700110       0.532519874778729       0.732479851115319     
  5.515781406193904E-002 -0.172802709602979      -6.305216619314423E-002
  0.223406248568086       0.433133375214528       0.731943794188630     
  0.572226804582773      -0.331880491371912       0.166672642385800     
  0.115485369807158      -0.649595299788446      -6.790958536814722E-002
 -0.338428600693281      -6.523578765533457E-002 -0.275584357113119     
  -2.14254278597880       0.848505200388585       0.436794503779550     
  5.492609300715033E-002  0.103370844226152      -1.375873555544744E-002
  0.380918403454517        1.19381188772124      -0.374040481034492     
 -0.599372154117850       0.659956652136494       0.415907935714760     
 -8.008494142881827E-002 -0.201592895920523       -1.12759455068795     
  0.134101746886471        1.22763820707908      -7.617698937352964E-002
 -0.162078182060705        2.18709564233221      -0.110964509703629     
   1.37666189687882       -1.15430059194129       0.303630402719809     
  -1.02836661042237       -1.20314711768372      -0.722904465445639     
  0.940878800745222      -0.761035014352122      -0.332075490858557     
  0.464969585059841      -0.308430677827704      -7.150409611567214E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.872872185599995       -42.8842947936238        36.9360076250746     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.93198335199756       -4.12683295388300        7.21985264181050     
**************************************************
     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
--------------------------------------------------
  1.504873995000554E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.87595657381035      -8.513796983517814E-002  0.234726810285423     
 -4.910571725845179E-012   7.85586040928742      -0.194095458774364     
  1.601551415482446E-012  3.639103478765062E-012   7.92230738421548     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.91380579891836       0.470968138177417        4.26862819498803     
  0.914134671943973       0.282786025730337        7.83924730821617     
   5.04374345608540        4.11280170366407        3.97324113222250     
   1.00204653589305        4.22802548350562       6.746139809521456E-002
   1.02176503810384        4.26487119852161        3.81531499734772     
   4.95070417541274        4.24602259251785       8.537511150978587E-002
  0.783722992026641       0.253713973075825        3.98399516420275     
   4.81238182774202       0.518422633874967        7.98628102823665     
   2.99606545274869        6.24892211891122        1.95706684917768     
   6.84189574402951        6.20268858130264        6.00909726637947     
   6.94989354372825        6.28737949609101        1.93904808558130     
   2.99190676040969        6.31162554319626        5.96240653312871     
   2.89071318123020        2.32043183467591        1.98168786560371     
   6.77666763826047        2.32892175130147        6.03374199998559     
   6.93390624734834        2.27776932677729        2.10724397484452     
   2.89365440536082        2.29910066299143        5.90753217009304     
   3.23430542409995        6.60635075587639        3.93938972266071     
   7.19039879722939        5.98894671985981        7.96309534546972     
   6.54110960140764        6.28496182664219        3.88554055135330     
   2.82230416747378        6.05128499196496      -4.247896203984981E-002
   4.92557529531672        6.23496758689889        1.68398951275201     
   1.06875854789329        6.17281878638782        5.77696043908612     
   1.00589329077006        6.15485213306982        2.09348876242773     
   4.96290643576593        6.00466318345437        5.98922271393203     
   6.85547212285771        2.02732940414441        4.04637417891901     
   2.92723059331844        2.51008833556728       5.931161003763667E-002
   2.85076137823828        2.18702926420495        3.92665611477128     
   6.87055056252720        2.58561349107973        7.97912335764558     
  0.961402365874864        2.54536675309940        2.03556691359451     
   4.84757450527038        2.31239239582058        5.87190012428205     
   4.86424610964939        2.05238145627633        2.14069567276660     
  0.902446760851237        2.08436375487029        5.95226500146087     
   7.30332266980812       0.255802119805600        1.96969660608748     
   3.00807178506498       0.338840750687434        6.28928393044275     
   6.65451729421618        4.17309712976772        2.10215568168416     
   2.93476420020575        4.06799732934994        5.74961174788779     
   3.13035478290088        4.29594733267747        2.07608300437292     
   6.97731579111138        4.32050229773582        5.70317197579479     
   6.58650992447169       0.304834331958868        6.37861950511925     
   2.69895654309744       0.340379847626949        2.16601172842137     
==================================================
     Total energy (eV)
--------------------------------------------------
  -277.114670775081     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.293054868352446      -0.854421412066076      -0.933538920848942     
  0.593711175091022       0.217657951286627      -0.457287426083357     
 -0.620576901898441       0.822179711049567       2.857073950181878E-002
  9.699759596912692E-002  0.224496465006115      -0.667188311041732     
  0.102438070053310       0.187334397660404       0.712531367722692     
 -0.211842205866346       0.321247467977534       2.156164485715836E-002
  0.820568528927215       0.287959167084756       2.200637116168693E-003
 -3.567397976612397E-002 -0.325189973318909       0.848705009037039     
  0.113482762727395        1.06914996313802       0.177691220769324     
   1.26253811396474      -7.607215667012948E-002 -0.695018677023175     
  -1.67802668649297       -2.55577747266875        1.37762321668670     
  0.356980897151296       -2.25010385671065       -1.79256701766422     
  0.840050206810915      -0.885096763303911        1.07895694445278     
   2.33715813005437      -0.326215510485839       0.397646115601791     
  -1.45961795543777      -0.864395686489976      -0.906758938027736     
  -1.09944214331504       -1.91335004805823       0.435096282927107     
 -0.804003439313708       -1.14028805406407      -3.590279349028239E-002
 -0.297482470564175       0.113050526364734      -0.650556949123455     
  0.679782509485360       0.736604894102656       0.695078192326744     
 -0.131233393589609       7.904698361533326E-002  0.715657508541621     
  0.695449672765918       0.853222086287063      -0.444492787069083     
 -0.543807436200128       0.759557442811574      -0.614778651726279     
 -1.597028541592369E-003 -0.764863266771875       0.172935658008827     
  -1.52515078250673       6.265456528094283E-002  0.757128664727097     
  0.191811007826211       0.185811315483667       0.449566045446019     
  0.259544224654157      -0.279416159767641      -0.967455803504422     
 -0.122048600925138      -0.100190412427585        1.08907787822917     
 -0.345569800149068      -0.392425412227044       0.543805259489879     
  7.349235432430051E-002  0.316119111074037      -0.477152085715197     
  7.821096105629183E-002  0.331801652100680       0.473885710879354     
  0.792249961473667      -9.989060677330076E-002 -0.406528193437136     
 -7.362187151115114E-003  0.135459195465048      -0.141170555049670     
 -0.828385730783076        1.70836512350019       0.243966710017036     
  0.180457183505267       0.463935043667295       0.191998574297869     
  0.387791321322262        1.08078301581645       0.247377477729704     
 -0.346734727045620        4.09126355677529      -0.245352205377240     
 -1.231679930302727E-002 -0.365506373408354       0.387480849117652     
 -2.080006099851294E-002  -1.57172803732764       8.921046599506559E-002
  0.595847040881069       0.320539014994449      -0.330180316636905     
 -7.950032047642040E-002  0.396595470045907       -1.36962238276521     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -3.39614563587259        12.0896111834912       -29.0958928263188     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.86253763596265        18.7856982353556       -24.4097220855425     
**************************************************
     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
--------------------------------------------------
  1.513904003784620E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93560599885858      -7.044937462972785E-002  0.297729449835767     
 -4.904261198982384E-012   7.87093177443666      -0.158554939103913     
  1.612830912489791E-012  3.686855865944602E-012   8.03269020589665     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.92575413773419       0.428396246124468        4.34769021489848     
  0.975782874448952       0.244304713011776        7.91617146074540     
   5.04562826778993        4.16032427805757        4.13129997545052     
  0.924414369417543        4.25895198948541       1.861255416850420E-002
   1.14655432085618        4.26014087397122        4.05510631931476     
   4.99063624353492        4.26342271736787       0.169406579399301     
  0.846312479610536       0.276610176952593        4.14912097894201     
   4.82041364263617       0.617472845801717        8.14271053041931     
   2.97030649059609        6.35104386313083        2.03559994840210     
   6.83397694166475        6.30425032466416        6.15000129833156     
   7.03882017427035        6.22378192848210        2.13822314843729     
   3.04196036083433        6.25021263099142        5.98154709993761     
   3.04334985096673        2.36166296242877        2.01191069473003     
   6.91465303277992        2.34088435476261        6.27009311405667     
   6.98687479996889        2.27789292740235        2.11456363450174     
   2.75396791016412        2.21303467966558        6.02741341466689     
   3.28195032727452        6.43868003984765        4.09701933315057     
   7.31986872996749        6.06678638385478        8.15850435881383     
   6.91824034852770        6.78725882911202        4.13140555341001     
   2.69747792861420        6.06901309159529       3.533466460414544E-002
   5.03388659886277        6.45600120452735        1.78623950448942     
  0.897489943519580        6.48565766655812        5.64770640273988     
   1.04957090191469        6.05221486267661        2.21402910217989     
   4.89600041447725        5.96216857568287        6.37835675585241     
   6.98285326595959        2.01454523371947        4.18105418385090     
   2.89691873207430        2.50001262489269        8.00712243149389     
   2.74023527086483        2.11645897978162        4.08875296017567     
   6.69515596147214        2.70888010621728        8.18205748626480     
   1.03887426381727        2.51546377492553        1.95564243643607     
   4.81992368161311        2.43320789967710        6.07366310102547     
   5.02990948632926        2.14471498673913        1.97270840149732     
  0.833008717900883        2.12979609926587        6.09797742945943     
   7.13594362192836       0.423958766130361        1.92654259870661     
   2.91523755203988       0.348326790468837        6.45014935461198     
   6.78168191918382        4.35415418592060        2.25213912266544     
   2.90777335178208        4.46707063098296        5.74389348440791     
   3.22841316387914        4.33604487771148        2.27565519221021     
   6.92679897424515        4.20792558388665        5.77813606357691     
   6.60283599024651       0.405307795605372        6.52267871059861     
   2.72593369100167       0.389198536416374        2.06945483940453     
==================================================
     Total energy (eV)
--------------------------------------------------
  -276.277881991326     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.316828061624805       0.276865088839661      -0.611388156711253     
 -0.172221049237505      -0.133858501916098       0.676198199074608     
 -0.332153802916066       0.167474479184308       9.928470425611557E-002
  0.567289545698302       4.009313712122654E-002  7.001400393751542E-002
 -0.517763487071137      -2.022245628777082E-002 -0.724183361513418     
  -1.05422971731183       0.987573590104392       0.157513311356318     
   1.07248646452405        1.23677037895618       -1.14049191386796     
  2.652709926695059E-002 -0.874540693764464       0.335029703814780     
   1.42381319328900       -1.18642773984991      -0.549133119194187     
   1.19131914033305      -0.929639043075977      -0.125217501373491     
  -1.25792148721134        2.12567384542705      -0.385066342710581     
  -1.95433598791506        1.67829836389389        1.70347829250228     
  -1.98245979976204      -0.412206126280681       0.558371145631369     
  -2.29375499080365      -0.383477580605218       -1.73543479748367     
  0.455718705414598        1.02902113288252        1.46756250160181     
   3.02837151421037        2.37514751713242       0.896086701711244     
  0.145925527863377       0.441712642863436       -1.46173347523364     
 -0.551276818578111      -0.187395499933675       6.544548715209189E-002
  -1.76283697214555       -1.57724043478593      -0.194695971633378     
  9.361964482651154E-002  0.253815570765494       5.396931599426370E-002
 -0.195114112544542       0.193415627195322       0.124085936413024     
  0.292497459953369      -0.564849383298641       0.528702378352942     
 -0.530278712896666       5.707810995572710E-002  0.109343840254948     
   1.18219773100815       0.795166935359998      -0.325156490764653     
 -0.241863427756149       0.291691224144417      -7.742898335785764E-002
  0.265695045900978       0.317950082403035       0.710516136336538     
  0.546629500017477       0.195991268885520      -0.531087823043338     
   1.34126512353373      -0.813332254417449      -0.104339064025394     
 -0.321598994586021       0.668001945529582      -0.242343653888877     
  0.134618871795025      -0.177892973478418      -0.206225663597934     
 -0.756238982562529       0.169459570377028       0.972015725232743     
  0.485378255572309       2.435114370237517E-003  0.340163556099069     
  0.238742912902581       -1.52247508266203      -0.230643730212230     
  0.727358694458131      -0.613461259450760      -0.559684110125877     
 -3.733774713606513E-002  -1.11699162706995       0.516196197972605     
 -0.776500400734214       -3.48560894498153      -3.186709790334182E-003
  0.121505715292754       3.751212205621128E-002 -7.285748907465342E-002
  0.592326510503534        1.34709103835778       0.356781509320033     
  0.317944459200287      -0.591334358163011       8.753935294387255E-002
  0.169346278032753      -9.928632446926310E-002 -0.549032833877620     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -35.2815716618230       -13.3508503923869       -77.3985381933015     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.58842189703350        8.62333343033186       -26.5884918475607     
**************************************************
     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
--------------------------------------------------
  1.513904003784620E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94451447411073      -6.816885695890025E-002  0.307720726854174     
 -4.901146425636360E-012   7.87299719678249      -0.154088027843028     
  1.613879542716735E-012  3.694933584612241E-012   8.04451853628649     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.93067641104632       0.423388114034149        4.34739589692511     
  0.990477877975621       0.237923370118644        7.92452382178281     
   5.04238554401509        4.17232149118849        4.15279538982566     
  0.917262933497575        4.26652088519493       8.034676064068406E-003
   1.16397222506579        4.25767506655429        4.09085489696009     
   4.98586415973002        4.27521911975714       0.183065465864845     
  0.864843896084574       0.289487654017771        4.16318557232865     
   4.81939698258406       0.626455830561712        8.16365089706308     
   2.97352336990318        6.36021630354042        2.04412071035571     
   6.84162741258949        6.31554650470902        6.16686447874599     
   7.03715322492968        6.21959284069524        2.16511695052528     
   3.03737109504129        6.23303369693179        5.98316423330913     
   3.06186187991692        2.36049257120282        2.02462385315055     
   6.92786079459089        2.34186950518400        6.29572002721094     
   6.99345241563882        2.27713318921482        2.11993955704179     
   2.74233171288899        2.21378131610037        6.05037069207337     
   3.28006510982541        6.41071487737878        4.04777941990289     
   7.30571480812267        6.07452789201608        8.15163959618425     
   6.92619383190078        6.82427889760099        4.19022100261748     
   2.67343235897112        6.09716239799386       6.445633846231917E-002
   5.04559442336465        6.51094644613694        1.79802003619391     
  0.868811438912245        6.53877668966518        5.62464627905188     
   1.09053067600650        6.01610533624601        2.25000432519088     
   4.90430084042975        5.99389708353475        6.43955102197913     
   6.99881117115650        2.02746487641238        4.20595243116948     
   2.90094785103096        2.50219077414418        8.00336829405881     
   2.74371101830226        2.10052353054439        4.07215672810901     
   6.71621958427693        2.67615662737771        8.19520594184394     
   1.03107877979524        2.54989165986560        1.92614224358176     
   4.86225988649087        2.44774611145608        6.10612791690466     
   5.04239322900695        2.16403603553697        1.97559662003126     
  0.844363625366014        2.14589265904171        6.13070198819431     
   7.09704946996283       0.419391455370333        1.90626971918849     
   2.94038045779755       0.342357828080633        6.47153593835910     
   6.81826409484036        4.38435313851469        2.31384299831444     
   2.85766640600991        4.46677248257580        5.73635716293004     
   3.23671544738745        4.32211938022951        2.30755878833311     
   6.95235228604057        4.26256392444168        5.78732204318910     
   6.61628654992054       0.338223294710571        6.53749997643747     
   2.73519895717997       0.421324395504813        2.00535465377051     
==================================================
     Total energy (eV)
--------------------------------------------------
  -276.071244046390     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.229285942796180       0.242357151471622      -0.528047402514250     
 -0.225822169508584      -0.160259616622087       0.719763085402863     
 -0.266190943812997       0.123593903957031       0.157579648631541     
  0.601886631120721       0.115139464269804       0.158676568886328     
 -0.795257064664901      -6.400363435883318E-003  -1.13621284853661     
 -0.821172353987265       0.850710196211402       0.139034573831473     
   1.01293904446285        1.25534496942865       -1.37586762472389     
  0.115073655395821      -0.996884200985031       0.236903813088124     
   1.48422385969405       -1.03129010596150      -0.606870260338909     
   1.20773317476891       -1.30810618575138      -7.155662321100777E-002
 -0.905044530560773        2.52553457829840      -0.445643461833618     
  -1.80744884893595        2.49376150851317        1.70748623110297     
  -2.40761362349597      -0.181549702975271       0.351845868973022     
  -2.27902201906033      -0.351104937498574       -2.11200835305157     
  0.684151559670169       0.774188643038068        1.53149817823918     
   3.51512490992945        2.20562237002534       0.469635960016024     
  0.359047636769073       0.573873255092767      -0.664520102441958     
 -0.442905517657649      -0.299168105324993       0.195268899977334     
  -1.81799283210058       -1.74820444086688      -0.583301905979781     
  0.126606807833481       1.050674504664260E-002 -0.259065430613678     
 -0.576719406294353      -1.841456821917301E-002  5.584859162747902E-002
  0.618373228805072      -0.887270961587010       0.877181211129228     
 -0.882207864987623       0.290340313975467       8.853104728785745E-002
  0.888050205390843       0.529782382494653      -0.493754104881300     
 -0.247753474375028       0.284308037652351      -0.229302842349100     
  0.315250540238721       0.434013536766331        1.04399483698256     
  0.599806828808758       0.200888074322454      -0.219554969447967     
   1.08860394646891      -0.407584915499922       0.323884723460249     
 -0.307474573487756       0.478217280849729      -0.191363626096285     
 -0.125286329675032      -0.164232390781802      -0.253831073420720     
 -0.737497461396299       0.243333710056776       0.996311292645781     
  0.185724747160651      -3.087256047154305E-002  0.235828320239871     
  0.441419738786707       -1.29920872424293      -0.110351297551087     
  0.685776540659248      -0.734793841668424      -0.743418040079162     
 -0.209740586118914       -1.43937417609868       0.366578842973532     
 -0.430321274022629       -3.58627450093787       0.269424648568166     
  0.263892923090791       0.264495463499800      -0.229679738376652     
  0.497495657941708       0.604471301460770       0.517161756535007     
  0.214678602597038       0.859299778562127       0.192398945996804     
  0.154167817510510      -0.712773469944907      -0.380156746209945     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -36.3008013814100       -19.2126791630304       -77.9955527537513     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.72858462764086        10.0629833990037       -24.4960771511748     
**************************************************
     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
--------------------------------------------------
  1.513904003784620E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.96144008937902      -6.275405773532128E-002  0.331241283603879     
 -4.895022180312168E-012   7.87930018370655      -0.143104790259569     
  1.643360968715505E-012  3.693670407302587E-012   8.06718484255484     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.94209479827451       0.416508388353825        4.33243228783051     
   1.02980804668681       0.217153428023530        7.94836397670012     
   5.02505986865974        4.21045130570738        4.20528857620497     
  0.906308393189571        4.28865179603805      -1.636511075855580E-002
   1.19740290885627        4.25547395374423        4.16160519418201     
   4.95767529748590        4.32088254577315       0.219406934638063     
  0.929778757113793       0.341909510484536        4.17062022150393     
   4.81142127167752       0.635681184644409        8.20776392082514     
   2.99442540034513        6.37711185402764        2.05696661555693     
   6.86733485277890        6.32704568498146        6.20490603647570     
   7.01437576075850        6.24551239676898        2.22357654930251     
   3.00595760691798        6.20439814686888        5.99676772388144     
   3.07632736489529        2.36014684045892        2.05960264799818     
   6.93106036839147        2.33904911507455        6.33250645811583     
   7.01680865858233        2.27981626679125        2.14668119191446     
   2.74972454950120        2.24377202499321        6.10925672948814     
   3.29083635244611        6.38126268802369        3.91421288353174     
   7.22714812216891        6.06056422442835        8.15066803206043     
   6.81459534740387        6.79469440038573        4.26315216156214     
   2.62784475907010        6.17004873225720       0.105090775387533     
   5.05551048851315        6.63773137179532        1.85295221239524     
  0.868404554468472        6.60437287502149        5.63401846364324     
   1.11979142206283        5.95329485773071        2.33625200589281     
   4.94449001131930        6.11098099633662        6.54884732329435     
   7.02492894579688        2.09831136030092        4.25396491594760     
   2.93494592961373        2.54722067372682        8.06261770770108     
   2.79958681441927        2.08817382096291        4.02194793828357     
   6.82380578396315        2.56984157710280        8.24575508611700     
   1.00149442516089        2.67072232542857        1.81425145456175     
   4.95191205681529        2.48626650646283        6.16807122683045     
   5.01913466186383        2.24036752508048        2.05012261166351     
  0.865299054169176        2.18376614049860        6.22639726871552     
   7.03558752053017       0.342623878526664        1.84694642856530     
   3.05300360781075       0.290766058127205        6.45985739303801     
   6.88917756286626        4.35333770947738        2.50257491561921     
   2.70770084921246        4.23187092122253        5.76055598279883     
   3.28253075713741        4.29029189406657        2.36505861337319     
   7.03674676209816        4.43784868353479        5.84002601128827     
   6.66785684316512       0.271336711841547        6.58410282090503     
   2.76154584403388       0.461922515333895        1.81649452563985     
==================================================
     Total energy (eV)
--------------------------------------------------
  -276.112165760387     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  2.204759366071369E-002  0.402271657927738      -0.287740820847497     
 -0.393505817829737       4.184022215282066E-002  0.490417741886395     
  1.855851194857963E-002 -1.754513168694397E-002  0.182713954988343     
  0.540223937223183       0.171054304314744       4.876685579629961E-002
  -1.79021680376150       2.472786596914099E-002  -2.30308894107419     
 -0.176979589580695       0.393017363864967       7.600307567128360E-002
  3.799516347741630E-002  0.529754291468416       -1.28802671424555     
  0.434245425891045      -0.973518233269558       0.145018301872577     
  0.753585178164462      -0.972543788887648       -1.40574416211331     
   1.00646720715551       -1.40619268109064       0.135929920470936     
 -0.441219930069061        1.17806410468220      -0.384421638009799     
  -1.00737817209447       0.638710084871677        1.16348822226607     
  -2.78400288095052       0.400559359168289      -0.185250216654907     
  -1.13096889925655      -6.744696919313033E-002  -1.93720079970668     
  0.400137177195932       0.221730735417119        1.33593524254492     
   3.53621939041649        1.03502464871007      -0.208901193383330     
  0.317829115849300       0.549280770390701        2.09532678694045     
 -1.998476994782566E-002 -0.513190512949767       0.653421369310201     
 -0.496147419622352       -1.04238550310725      -0.960512726412314     
  0.353113649067039      -0.597115496218974      -0.797198269031090     
 -0.652632026163354      -0.574921230249261      -5.779249592634763E-002
   1.11046082952781      -0.904541384185861       0.799924717496306     
  -1.19837787032684       0.868058447337744      -0.276638460873534     
 -0.562671054937069      -0.210756666790526      -0.719156166588970     
 -4.976494726224496E-002 -0.170741063617640      -0.248732126158415     
  0.476602995962656       0.308665567915584       0.691256150982124     
  0.283746016503834      -0.199892156681918       0.583243558221792     
  8.689826020234598E-003  0.565432044756359       0.644642061286937     
 -8.198105736628988E-002 -0.482971510898418       0.407642626640921     
 -0.678739068406813      -5.715549055207081E-002 -0.251392385470721     
  0.177783086379152      -0.131736386740791       0.673627203337163     
 -4.769341097084316E-002 -0.311037560453831      -0.188483389388936     
  0.856814229596230       0.104728445650764       0.550277122454469     
  0.160718157276199      -1.583420070650256E-002 -0.871795489619791     
 -0.458877710720023      -0.147715264594581      -0.349714401847013     
   1.21258609505828       0.497766776954419        1.54066403547219     
  0.248276635636731       0.491763955968597      -0.544147104014517     
  4.648512920625061E-002  -1.45714629098502       0.459042060698313     
  1.373903918322269E-002   2.72975281868420       0.267380593569256     
 -4.391766886410690E-002 -0.912166087368427       0.319131257800750     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -44.5734364761434       -52.3080096938329       -81.8112148218818     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.88601651457610        9.90125860659004       -20.0220254472231     
**************************************************
     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
--------------------------------------------------
  1.513904003784620E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.96479869741606      -5.939546658446501E-002  0.338880310868016     
 -4.891547140955004E-012   7.88158708335175      -0.140343841302102     
  1.645947728400873E-012  3.702965088740713E-012   8.07112800173162     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.94476960594970       0.418940035273970        4.32248192444361     
   1.04141141329698       0.210871572899708        7.95581458402343     
   5.01598707624713        4.22528189459474        4.22050030038063     
  0.904368912264847        4.29679257163016      -2.730184326257268E-002
   1.20231750975538        4.25369224127074        4.17417438521868     
   4.94539329346388        4.34102111355851       0.231055413107119     
  0.955495722288793       0.365634353967531        4.16361873070777     
   4.80706446519434       0.635238393361326        8.22091359740157     
   3.00431858664531        6.37912604219786        2.05466221167304     
   6.87839840418932        6.32301503096967        6.21724472984634     
   7.00119509457657        6.26541245453163        2.23931058527848     
   2.99016276793058        6.19949880968569        6.00170687205809     
   3.06779397205529        2.36228602520208        2.07261324899983     
   6.92320544351325        2.33519397104000        6.33225380954957     
   7.02501523333271        2.28226597266881        2.15940512124676     
   2.76676989749382        2.26149443571486        6.12627668260899     
   3.30440710998594        6.38790701247491        3.90601694982367     
   7.19225653869583        6.03778770155478        8.16586396416973     
   6.74853388590727        6.75037788187198        4.25118784616177     
   2.62608559104173        6.18210775909480       9.864708378910797E-002
   5.04496665043889        6.66633553394096        1.87776296411216     
  0.900358255895088        6.59671425690369        5.66425527279424     
   1.09678933759981        5.95614665922290        2.35726893110135     
   4.94288471312422        6.14926085670209        6.55976429663040     
   7.02522465760063        2.12570100146137        4.26265242094924     
   2.96255479442303        2.57588498094243        8.09594047490184     
   2.83141374995981        2.08445918474976        4.02063508533384     
   6.86879099925531        2.54618449652671        8.27563836322519     
  0.991299634613935        2.71519982023458        1.77910094629994     
   4.96421195203043        2.50109492376195        6.18441593535598     
   4.99979221112946        2.27203184308067        2.09275469360862     
  0.869870238936115        2.19484564432139        6.25261879594544     
   7.03539483270044       0.312520679228023        1.83726142786783     
   3.10075837344952       0.273864994920286        6.42125964783678     
   6.89669922454658        4.32210553845586        2.56840438631691     
   2.67723504036500        4.12676321695928        5.80141689067726     
   3.30149916977529        4.28525377827994        2.36933434345172     
   7.06357451483387        4.47753065601526        5.86854911699964     
   6.68684454318273       0.317314725588845        6.60798085853517     
   2.76340730336690       0.451919283181411        1.74828315704203     
==================================================
     Total energy (eV)
--------------------------------------------------
  -276.161310567579     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -3.065494265891568E-002  0.423824352397150      -0.160887291216175     
 -0.491550185270636       0.109921144429075       0.301103956358912     
  0.169433279441814       1.891925570285554E-002  0.133307236682691     
  0.463154420682740       0.207881795530241      -3.468459379309259E-002
  -1.87401524653800       0.155225285385178       -2.41600798476355     
 -9.675755282841932E-003  0.324285734263292       6.041986169703574E-002
 -0.226919958408900       0.112532817725427      -0.962127300030409     
  0.540285183189887      -0.917181638045241       8.292115876626126E-002
  0.234797947693697       -1.00347510147477       -1.39113040818880     
  0.619977719779320      -0.210578540221442       0.260781850484899     
 -0.322184576941232       0.274761871492160      -0.313551873976147     
 -0.638788642166549       0.427783194981915        1.13814256140680     
  -2.56847704549486       0.349360049470439      -0.567672201909749     
 -0.557241652765266      -1.298653676934021E-002  -1.24338982306936     
  0.116809550514312       0.336868079934381        1.27253075026852     
   3.25935555909190      -0.455379199586999       7.798817639604470E-002
  0.127550899510101       0.451045717807499        2.13077409542255     
  6.705572800545433E-002 -0.423448129820577       0.602509372351302     
  3.167753386926986E-002 -0.712340401449056      -0.525243515583022     
  0.375785756183306      -0.738483881095829      -0.666683248050663     
 -0.606988481369303      -0.628929300838073      -0.145639909133620     
  0.765628094212736      -0.671395446160945       0.424514348219295     
 -0.838558641002601        1.01127762790931      -0.381597904277111     
 -0.427753161339322      -0.420883897509405      -0.665145105106802     
  6.935499833475921E-002 -0.367300011951970      -0.161096511487721     
  0.450553510645799       0.158450094445765       0.325925002733876     
  5.845133625757534E-002 -0.286219148492655       0.706832555887631     
 -0.316427578328739       0.711385542836885       0.284231457380266     
  8.766480829686846E-002 -0.863128177889091       0.732990535466683     
 -0.760621028515458       3.651736408448553E-002 -0.242046443270365     
  0.520822351099050      -0.387518661798641       0.533265225229740     
 -5.860221491521581E-002 -0.389537455551601      -0.345736416142057     
  0.890648191149782       0.556723908958642       0.708559103064979     
 -8.215767508843097E-002  0.280044946313747      -0.739414980441044     
 -0.500640550607498       0.413307508067213      -0.620772463835382     
   1.29789230991078        2.31979499475730        1.31270577830376     
  0.102391973404226       0.637685780638760      -0.485668903863408     
 -3.194442242380615E-002  -1.96005252511314       0.281912499905229     
  0.127295564203263        1.64452557169920      -2.739990324526760E-002
 -3.657662283558192E-002 -0.513726709159808       0.731002059550803     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -50.8762316772866       -56.1423826580101       -86.4860800865982     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -5.184708766878569E-002   7.55536941455974       -20.7636261858825     
**************************************************
     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
--------------------------------------------------
  1.513904003784620E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.96729143300654      -5.506836811603839E-002  0.343134495316720     
 -4.884918113688644E-012   7.88233935028505      -0.135473777222431     
  1.646104068299961E-012  3.700226646801032E-012   8.07189424252801     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.94659134403751       0.423369101199772        4.30811499136203     
   1.05116813506190       0.203217616169325        7.96006165785108     
   5.00587335986629        4.23967125751972        4.23443378315969     
  0.904086367942813        4.30576242602104        8.03369836799425     
   1.20414172973293        4.25153957601155        4.18042078158102     
   4.93223247225509        4.36266560671865       0.242557047607511     
  0.979642063058928       0.391233810266709        4.15255219192513     
   4.80299531928089       0.632886697677523        8.23087930710199     
   3.01396382086457        6.37763341053857        2.04756635094536     
   6.89280229550165        6.31799527249428        6.22746901273976     
   6.98662665768848        6.28624223702099        2.25114861016773     
   2.97319167737722        6.19474540129194        6.00700504219782     
   3.05165076895398        2.36477280398040        2.08252278509923     
   6.91426788135529        2.33092238766429        6.32490184083755     
   7.03331243455564        2.28818480592929        2.17119533705363     
   2.79268957671847        2.27777930974797        6.13956693700130     
   3.31926018784436        6.40046265207330        3.92554521529336     
   7.15756178869613        6.00661999281858        8.18655134624976     
   6.68330353347792        6.69349016708550        4.22663393509470     
   2.63013936920381        6.18242895045547       8.253607807310730E-002
   5.02685631294126        6.68302737491627        1.90058456017650     
  0.938136102055185        6.58203645693180        5.70162066610583     
   1.06307337908623        5.97529054556421        2.36787890837248     
   4.93531065421251        6.17709960883095        6.55567178178734     
   7.03067171767946        2.14953968727577        4.26641350494432     
   2.99326892751124        2.60631699108740        8.12887047523025     
   2.86700045398381        2.07502819658719        4.02575516792969     
   6.90885431866498        2.53398814913726        8.30499090036152     
  0.982631370945408        2.74702338091488        1.75714511615581     
   4.96676080698191        2.51636842599622        6.19321866059871     
   4.98451219028584        2.29667664871490        2.13935332310793     
  0.871917431347288        2.19807208405089        6.27157174794212     
   7.05073254999659       0.289130090286005        1.83674330014962     
   3.14392319177672       0.265505460992935        6.36799135088219     
   6.89454469998754        4.29556856605052        2.62593966294118     
   2.66720697718701        4.04846378616474        5.85963290703581     
   3.32217333069828        4.29166011013789        2.36549606346677     
   7.08863893905779        4.48832008750785        5.89781101114489     
   6.70650482030752       0.388407969919751        6.62564715440417     
   2.76298774440225       0.431216112674925        1.69132868425184     
==================================================
     Total energy (eV)
--------------------------------------------------
  -276.105255414401     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -6.471767009560345E-002  0.418334863094570      -5.460271621735758E-002
 -0.574245734780011       0.199645904769085       0.128771213722390     
  0.296165260890601       8.989539559252743E-002  6.826123745770020E-002
  0.369044457954079       0.173121011376427      -7.931734259768433E-002
  -1.71527745480920       0.264116742591082       -2.26314941995837     
  0.135252643478163       0.262383791884591       5.121880275511017E-002
 -0.337695885856242      -0.218074163460496      -0.665682458678567     
  0.607220801278022      -0.840905369899691       1.741470118129731E-002
 -0.187537000312605       -1.07848326781546      -0.911777747832962     
  0.150055183440165       0.645169563553912       0.330921417362374     
 -0.153956012906675      -0.460126994483234      -0.317721847235283     
 -9.717784959682990E-002  0.478920466213356        1.07022670323646     
  -2.09238655569335       0.321822979730426      -0.899589672863914     
 -0.109679792970036       0.356686781435340      -0.589273419149567     
 -0.217060055530411       0.530400570898714        1.21886652147277     
   2.87568051222600       -2.55114762946564       0.465368314166732     
 -0.166782823733806       0.281342123239972        1.60602375645964     
  0.122006980306774      -0.236262358675111       0.465460891431724     
  0.373393968686257      -0.424453575901263       2.043850463096525E-002
  0.375142343895493      -0.803504042626701      -0.481563114003239     
 -0.534171232112363      -0.594705651897545      -0.254180874877215     
  0.212142563147269      -0.478738005672104       9.584009905216612E-002
 -0.410894964099087        1.04147381779389      -0.404317316837883     
 -4.229212365270821E-002 -0.528798094091094      -0.608244583284476     
  0.162125856250667      -0.560672971027984      -2.168039491629710E-002
  0.390184042481619      -2.622865618929021E-003  4.937494382948975E-002
 -0.168984398987970      -0.241235464145585       0.740664257158585     
 -0.573674192763579       0.777525283777265      -9.886592075434721E-002
  0.350254786509860       -1.10274045434880        1.00355080155570     
 -0.722127118157951       9.065626148172462E-002 -0.220029025775857     
  0.632914148505877      -0.629209464431475       0.394080402700885     
  8.100424853612505E-002 -0.430551593706633      -0.482575926556131     
  0.825018269983477       0.821191131907847       0.766163304231599     
 -0.278158363039442       0.501136397807805      -0.496329593159875     
 -0.483681867600886       0.747391015302601      -0.846456270197828     
  0.957961470623925        4.42440364217244       0.622637970905714     
 -9.257851539222546E-002  0.712408950601621      -0.379505796538038     
 -4.361516990206626E-002  -2.04122922774516       0.144601543255921     
  0.173688665174355       0.123928717155980      -0.272651464044921     
 -2.473226361659524E-002 -4.136670902751068E-002   1.09018892450218     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -58.6671816161964       -50.4580569708946       -93.6172496970204     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.807371864542881        4.34791227945524       -22.4897687949116     
**************************************************
     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
--------------------------------------------------
  1.619481490338509E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.96758790026251      -5.169077302679331E-002  0.344660129244052     
 -4.880979206899299E-012   7.88424900385364      -0.129100576714789     
  1.652460710824727E-012  3.693907592810623E-012   8.07024696605668     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.94802133179633       0.428178094055362        4.29178706159436     
   1.05890241643564       0.195933281997057        7.96017643827308     
   4.99609136845012        4.25536253948805        4.24607897775085     
  0.904268119396131        4.31541658053417        8.01875688159570     
   1.19995945316543        4.25153951013999        4.17917782790986     
   4.91839363622489        4.38652675118502       0.254024448205111     
   1.00186760229422       0.417232406388395        4.13901849377592     
   4.79937111168682       0.626881097328446        8.23686319930867     
   3.02339718936521        6.37417241524529        2.03663605701627     
   6.90580729511277        6.31338544963573        6.23721175898712     
   6.97099593273025        6.30696464257504        2.26066867139546     
   2.95581926472068        6.19019987898507        6.01344445073514     
   3.03059850984419        2.36796937332285        2.08849318943085     
   6.90237581548795        2.32750811408384        6.31124094239613     
   7.03945091297670        2.29676469323008        2.18247407180289     
   2.82464551916793        2.28891128532524        6.15145467401373     
   3.33178967150919        6.41900542032220        3.96746166846960     
   7.12676124665960        5.97186010322035        8.21234499530823     
   6.61500684412389        6.62830778085178        4.20059370636448     
   2.63448184607734        6.17559756524484       5.692194115891262E-002
   5.00331672437058        6.68836919173447        1.92056181090304     
  0.975179487126209        6.56130305556483        5.74153849662679     
   1.02032937113101        6.00687129875904        2.36858556035246     
   4.92615391236037        6.19501207187875        6.53840140775675     
   7.04387679432297        2.16171849742316        4.26755141118796     
   3.02847517183362        2.63629067888193       8.852223212869845E-002
   2.90124834185928        2.06431810859682        4.03723204375499     
   6.93610796946905        2.52896463137760        8.32581741282499     
  0.982797375416792        2.76228460293057        1.75041214901628     
   4.95573321104566        2.53245474284856        6.19417258101535     
   4.97549333209444        2.31115506501603        2.18984521679553     
  0.874733004739860        2.19266913227351        6.28432084570966     
   7.07709228650299       0.278402862635295        1.84690787556388     
   3.18340797130200       0.266090071406079        6.30417962510826     
   6.88396629673820        4.27681281838852        2.66711290399954     
   2.67255503865064        4.02912988785237        5.93120564761886     
   3.33941661783078        4.31029285807078        2.35744830852202     
   7.11349554406330        4.46803385923111        5.92591716336346     
   6.72648559047765       0.458865850001232        6.63497711355790     
   2.75935959019656       0.409134840937314        1.65101802147113     
==================================================
     Total energy (eV)
--------------------------------------------------
  -276.159276272203     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.100278531035472       0.467960744354472      -1.548648781402743E-002
 -0.643541224502236       0.357835472482862       5.595253245066647E-002
  0.359327126639771       0.107321245794814      -2.304442492456717E-002
  0.275835415745088      -4.101151425336827E-003 -3.798617231212809E-002
  -1.40812150666325       0.230837778467096       -1.98747542874570     
  0.242917501054681       0.139715331294362       5.866858340934163E-002
 -0.297789615689779      -0.389837402642834      -0.472231326255538     
  0.609724636044745      -0.680720572651428       7.738404096158705E-003
 -0.531946825592809       -1.16317600909328      -0.295348550722579     
 -0.145224332097216       0.607751028802600       0.220498841371754     
 -6.138237253885598E-003 -0.988270566999755      -0.314718075929349     
  0.527528895259974       0.662172481817524       0.901102332132711     
  -1.43228877262554       0.393147968131577       -1.11929998513399     
  0.268750796371608        1.07038719357138      -0.136046246847546     
 -0.564610385263784       0.709981932288032        1.10025979715340     
   2.39927901743040       -3.52834837678219       0.519773786119975     
 -0.477770592843619       3.896076689902095E-002   1.11846579989646     
  0.146026927432859       3.409699119553542E-002  0.575500717603951     
  0.599351781613000      -0.239500510937980       0.219832063501467     
  0.366543022967874      -0.785776050169536      -0.456551074494054     
 -0.339753019037450      -0.504862124687338      -0.313747320759478     
 -0.124336393785257      -0.298376822855256      -7.426208543360557E-002
 -3.651406769010639E-002   1.00731220671639      -0.443243421750263     
  2.674778534879556E-002 -0.570290318240624      -0.582336186769766     
  0.218727092595648      -0.723358320195496       7.335207424374979E-002
  0.296519502310536      -0.184539114995547      -0.196543629087184     
 -0.405441457260336      -0.129913124413686       0.798004532693566     
 -0.755271752864258       0.784137846075242      -0.259273119432257     
  0.669630676214604       -1.13431266532363        1.14612233139629     
 -0.445777045887807       7.836456849789546E-002 -0.181475787772135     
  0.464413270081967      -0.799676848755460       0.250260035244278     
  0.192088046556188      -0.393410825694840      -0.591159970375025     
  0.693697002406799       0.965984648932393       0.759684327958855     
 -0.425435870664946       0.893283878268054      -0.144060335973543     
 -0.410356410373462       0.777975841120900      -0.989941404895852     
  0.496088567486359        5.10774828959498       3.356454073569777E-003
 -0.303757687086141       0.763067811079531      -0.243839777896839     
 -0.100765948211739       -1.55425632372881       0.134802574419420     
  0.112816509024446       -1.40960034454641      -0.373393262014269     
 -1.139389898909185E-002  0.286425530692904        1.30631776510685     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -66.4456424090164       -45.1228916756967       -102.134077679094     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.354320188986166        2.04743784250399       -24.8694365373354     
**************************************************
     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
--------------------------------------------------
  1.619481490338509E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.78919058215596       4.712103955094128E-002 -1.362838412244963E-002
 -4.830149487729615E-012   7.87953126204568      -4.464779659952839E-002
  1.688964291947338E-012  3.647499833511596E-012   7.74589207662692     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.91685171763370       0.415622003648288        3.77979297899047     
  0.862975776006413       0.361475370394703       3.186653418669397E-002
   4.69628106144387        4.52209104518853        3.88463642529311     
  0.904491092571591        4.25702497371640        7.53329711804579     
  0.903496374588070        4.40844090261984        3.70889166799285     
   4.79479246601198        4.54908239343357       0.110373043001269     
   1.17037429057679       0.487616310653168        3.77022523892807     
   4.99834231414339       0.451703474233189       0.106632086495302     
   2.74879346036347        6.40932184614057        1.96274744445525     
   6.82393642704138        6.31556383379066        5.73675099628812     
   6.78908252591049        6.36923277297419        1.91078748234209     
   2.92340618087119        6.42660119298179        5.78650525890602     
   2.96242801199980        2.49189545746671        1.95305598761682     
   6.95880658654166        2.36083293230653        5.93627238331348     
   6.69405595852152        2.46458684130237        1.96739524827826     
   2.99675901859617        2.47810541399499        5.78389951698713     
   3.17987311167427        6.69704468397590        3.80295417381060     
   7.04099087468975        6.32678248308410       1.185584889561571E-002
   6.66564821380745        6.64412047373424        3.88521893282786     
   2.61172966675251        6.35626143841816       9.850637763914966E-002
   4.82565578396194        6.50053695264807        1.93260880060446     
  0.882576265292789        6.74363580621488        5.51752486764722     
  0.908981248925750        5.83883472518384        1.96611416598933     
   4.86757401301324        6.04870323315025        5.87483402485065     
   6.89965637103740        2.38818167452934        3.91222651493465     
   3.06153385765233        2.50710940286138       3.323194586642849E-003
   2.70512199920951        2.50978199760041        3.86107013455582     
   6.70307601830238        2.50163608484208       5.950841406074062E-002
  0.926575609942071        2.67197850465817        1.69222522370290     
   4.97357427443047        2.59350387310440        5.52805059944070     
   4.86422417529057        2.26402812931990        1.96739244843713     
   1.11899920308058        2.09256634973656        6.14846268333990     
   6.83865019991353       0.564089669883211        1.87953245345149     
   3.17243134149308       0.503153676149934        5.96202045892082     
   6.34694660294616        4.42822018077189        2.07705296690200     
   2.71971343620527        4.40903292915730        5.60541156968126     
   3.05852137343281        4.41184157917456        1.79596147787596     
   7.07960000452448        4.35105436606797        5.54366213132455     
   6.52134275283648       0.227442573179234        5.99933733660656     
   2.79864347818555       0.567056949513335        2.05419726492506     
==================================================
     Total energy (eV)
--------------------------------------------------
  -276.323367343266     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.301507281188594        1.05339597624048       0.744659917783051     
  0.699791053238954       0.109477564155253       0.144549803032692     
  0.488112482361537      -0.223741264963807       1.699151671366026E-002
  0.756547577882971       0.465923600577944       0.877174315752742     
 -6.930267011706857E-002  -1.24666555224875       0.876489916041891     
  3.627172615915828E-002 -0.466631851625945      -0.378213584728055     
  -1.29589196472067       0.513147697763714       0.750168419602110     
  -1.12458110182926       5.467534649651240E-002 -0.200307352928059     
   2.31404512354318      -0.476540000701874      -0.707136378888446     
 -0.182819679646327      -0.834886755984680       0.886480654422921     
 -0.406572661448748       5.107130945360335E-002   1.04697165830382     
 -0.642350087718785       0.338129526145572       0.243723640744473     
  -2.02426083481702       9.732775041030106E-002  -1.36433114867940     
  -2.18122185674288       2.327327082153923E-002  -3.64139922487726     
   3.32363689755388        1.31778811923809        1.10176956910197     
  0.996240400601348       -1.04812182721928       0.988132961105065     
  -1.13218968350067       -1.26190337782902        1.66832201894254     
 -0.339828063225592      -0.696717186525039      -0.740068297137417     
  0.205372591186276      -0.684850278845055       -1.61700872320087     
  0.224389626758758       4.325552408001686E-002  -2.24695819672820     
 -0.367025735805326       0.532513604120607       -1.00734135000666     
   1.90661230009804      -0.764048152851170       0.404219260886141     
 -0.691151435979347        1.30463986776819      -4.510691366742715E-002
 -0.269350346112594      -6.300470706722125E-002  0.524064076394658     
  0.936168792740231      -0.596453605195136      -8.218319511629328E-002
  0.773975050855515       0.244234023639882      -0.457453165378803     
 -0.103320253559268      -3.551196242123459E-002  0.377867540183754     
 -0.600021417656318       0.474991971557559      -0.317452885552717     
  2.692716041599666E-002 -0.339814777119970       0.646678765233741     
 -0.709020160037867       5.653417367459073E-002  0.689594583334928     
  -1.33967051802661      -0.329726077946876       0.532501697141382     
  -1.15295016715855       0.281080707785250      -0.763451448615041     
  0.863593770917795       -1.80516558152491      -0.159848552500449     
  0.331873699016788      -0.518926120336217      -0.207366386358537     
  0.811127643572125       1.924346412076783E-002 -0.174011383353172     
 -0.440522737624609       0.965671437956268       0.254863375749123     
  0.167962554036860       0.656815899124247        1.02698224002666     
  0.219413907205067       0.156241301313194       0.839345016477458     
 -4.945711376616126E-002   3.51359000845316       0.360410794705851     
 -0.258759362812230      -0.875680627857070      -0.895277001775468     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   43.9283264281069        23.0404264522189        77.3967926946086     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.56834416422597       -4.34513375491022       -10.0827425302838     
**************************************************
     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
--------------------------------------------------
  1.619481490338509E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.85791765292474       0.121521914737289      -0.275537188331952     
 -4.807861676734769E-012   8.03308685287551      -4.614580570410941E-002
  2.005011796583129E-012  3.677069814981069E-012   7.88695372331697     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.99232061354329       0.595691040999736        3.89462832937426     
  0.921432585788224       0.518348134827193       9.629732206156760E-002
   4.87955686213349        4.73788274465001        3.79828194243358     
   1.05375805810371        4.49585273711728        7.81793291033905     
  0.923530096052905        4.48065167315051        3.95699734359549     
   4.96566581796326        4.44602190925668      -0.168727586070331     
  0.805942984629390       0.380394975321753        4.02603888407906     
   4.98666612833418       0.573435381944613      -0.132947954825755     
   2.97586378900540        6.66323749030144        1.77873452141106     
   6.77179680675364        6.56154152167096        5.75731375724441     
   6.97486125418961        6.54723031881454        1.73215010327453     
   2.98150615461658        6.60485765020309        5.77644099173166     
   3.00042074938635        2.48969527683167        1.92148198543663     
   6.73108599176155        2.75541985271566        5.58190495768685     
   6.84154308747984        2.58813387107458        1.70385467254907     
   2.82093233797045        2.50491896883053        5.77801021734383     
   3.05843847694560        6.60917957696710        3.85531943777780     
   7.08713694481386        6.48703920087532      -0.250619266523726     
   6.66257100516183        6.65325550645853        3.68967829735363     
   2.87245722568210        6.34007132644494        7.71648650881687     
   4.88869829322985        6.52316802772706        1.73863432365228     
   1.01459284730786        7.01215330833477        5.87266285799569     
   1.00065170926897        6.74638202930704        2.10082036054305     
   4.88996479270858        6.24919747079921        5.83219786237407     
   7.12732682011393        2.61693590610390        3.65054445275978     
   3.20071207567516        2.51118094115689        7.69572062832378     
   2.59204793950810        2.38930513489978        3.84601035797727     
   6.51849372729311        2.59449172145384        7.56734013875704     
  0.994767243064788        2.73423964940296        1.59267875260715     
   4.80009938531356        2.96003923116082        5.37545033554617     
   4.82435352288894        2.58130406242629        2.18524790438590     
  0.902797368881217        2.17250286303978        6.18341673094424     
   6.80865935100016       0.540216993710924        1.83502339653561     
   3.27770410659410       0.547185576363867        5.98395268843015     
   6.80222951522041        4.55847359293634        1.75166351715979     
   2.61965437685731        4.36133291583733        5.77345549997883     
   2.84890381405409        4.53155136641273        1.81249758094878     
   7.11464325494725        4.73857849320895        5.51991266090042     
   6.45945697009211       0.851578517911893        5.76469587815995     
   3.13040337874600       0.478107770226392        1.69536206875218     
==================================================
     Total energy (eV)
--------------------------------------------------
  -276.860707816468     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.595110658129906      -7.839020012194473E-002 -0.710316301158557     
  4.278417572965101E-002  5.784722629638274E-003 -0.292505963901406     
 -0.163682144477042       0.194139461166694       -1.14997357000359     
  0.221205072569506      -7.656708442222997E-002  6.051720082803121E-002
  0.301504708694007       6.326140123084079E-002 -0.981848817801102     
 -0.986044189475130       0.590927455023180       0.364125575052617     
  9.584927140976632E-002  0.696583213097401      -3.052174989439381E-002
 -0.210253393908163      -9.198635565933436E-002  0.360165994294407     
 -8.028593992757962E-002  -3.17375394396631       0.919326862958718     
   2.06151664576210        2.51535904313515       -1.90400908810005     
  -2.47554735188731       0.562489540866580      -0.217620903347016     
  -1.50405803853972       0.324984921347054       0.990781789583203     
  -2.53444511114135        1.15709017115718       -1.42613195958536     
   1.31243658226354       -1.29521354683745        1.12022062619363     
  0.559436560523736       0.364665245521142       8.170355716366431E-002
  0.996704142637321       -1.09631359848268       0.651764279023729     
  6.712652953732952E-002  0.235632736146822      -0.778337002038413     
 -0.115918171619246       0.241915186714672       0.781072746940261     
  0.396651971445970       9.892394432625896E-002  0.963485636908846     
 -2.123534817881443E-002  0.345860506416025       0.315693933164526     
  0.693062402851744      -0.193793405712385      -0.518331609631704     
 -0.847252367430073      -0.909346207142592       2.234123078368647E-002
  0.885818309520015      -0.260358932503908      -0.125376347508879     
  0.267805484470301      -0.208491178020981       0.395664263771900     
  0.111497191535794      -2.283441490761394E-002  0.340068996127453     
  0.405051439427514       0.301264820745428        1.18146095101189     
 -0.415231111079724      -0.361800428363191      -0.234883850108542     
  0.145341074221730       0.377671273037318       0.740828852259547     
 -0.466374713381779       -1.39713234662502       0.351665359985620     
 -0.201088156909295      -0.248284629725278       0.223121501697616     
   1.90549653069097      -4.605397675048349E-002 -0.115205772231262     
  8.738325424235696E-002  0.739821914387492      -0.540140099298468     
  0.105756274191503       0.432250658699421      -0.460269749678468     
 -8.702699910817159E-002 -0.700696081613273      -0.675457388741628     
  5.935931514330277E-002  0.299826897481279      -8.550145064527897E-003
 -0.478263675669397        2.19972350321522      -0.217542077513310     
  0.342556774958325       0.155921008681530       0.544189594517437     
  0.205233324049884       -1.59187699774223       0.241021236210840     
  0.288526055485818       -2.03653311813323      -0.263851334182064     
 -0.373094633592614        1.88938322217595       4.220736565791037E-003
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -27.7684248106416       -44.4285833220055       -27.5929503327568     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -12.7062580708724       -1.28042205057456        27.3851012521191     
**************************************************
     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
--------------------------------------------------
  1.619481490338509E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.86131131266926       0.121546013560741      -0.277678563747325     
 -4.809563011348699E-012   8.03548544484411      -4.282020213150872E-002
  2.012191937286419E-012  3.678021975371289E-012   7.90163722458752     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.98018419678662       0.599509290691560        3.89653197882673     
  0.925921437377124       0.515615126304117       8.776287182959107E-002
   4.89469393101421        4.74202795052475        3.79490309583314     
   1.06124315167545        4.51179321456292      -5.969079200477102E-002
  0.939792256326882        4.48651052178833        3.97596354817810     
   4.96917192149878        4.45043979188717      -0.167923583926730     
  0.798863990776607       0.367150688689688        4.04601980416676     
   4.96368816918752       0.585312896359492      -0.148378847531314     
   2.97859055788260        6.65348703880064        1.78844541921137     
   6.75965295522963        6.56148056888883        5.76157268678937     
   6.98452849999905        6.56669957766623        1.74946099278570     
   2.97952141764278        6.60420004818119        5.78525167962761     
   3.01988798231175        2.48464498808227        1.92899728445446     
   6.74063150416590        2.75594336158799        5.61279380152905     
   6.82324019319354        2.60658589034016        1.69405494497958     
   2.82178706367175        2.50939678653340        5.78588089777995     
   3.06697491779720        6.66675948852561        3.85640457895008     
   7.13198458497479        6.52704495152271      -0.199858372601356     
   6.68411850570524        6.70081564931781        3.74052515601933     
   2.91051966095529        6.32647648305938      -0.110134927775738     
   4.88461985035362        6.47186379093267        1.74849136789054     
  0.983065256205142        7.00047049791141        5.85981078613597     
   1.01598281106507        6.73050211151064        2.11781734813443     
   4.90839228023775        6.19672503861887        5.86485189368749     
   7.12670156666578        2.63818018271379        3.62787789042897     
   3.23553954790233        2.49581111315866        7.72245698213793     
   2.57220757266232        2.32915759263766        3.88153103483265     
   6.55903040060408        2.57414329499938        7.56521094636698     
  0.986218168270621        2.69554139511732        1.61357530236449     
   4.79794543003080        2.89191459299492        5.39555624222263     
   4.82175815723580        2.60519441032920        2.14630801305825     
  0.846438185143510        2.19310175759611        6.16071739928303     
   6.78585186457147       0.524709045369217        1.82948337052401     
   3.24232206609630       0.571117971680405        5.97369889042686     
   6.81422140725173        4.55639521744628        1.71103399879598     
   2.62461001699735        4.35512766676122        5.77635462621191     
   2.81659979267659        4.57645138623553        1.77810461365276     
   7.08597944750410        4.70825479338862        5.55689954661385     
   6.46627480848417       0.885562787944679        5.80439317166582     
   3.17746172469970       0.490796861663750        1.74807689540537     
==================================================
     Total energy (eV)
--------------------------------------------------
  -276.750213650943     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.538782181933838       9.456280168651840E-003 -0.609107082906367     
 -1.370193293028651E-002  6.391285070722197E-002 -0.324520505606031     
 -0.152255919772669       7.803572864446168E-002 -0.892379600607258     
  0.129252056888091      -0.167381518243111       0.147584281395857     
  0.147075299061642      -1.984102143854249E-002 -0.972335572885297     
 -0.940554344804973       0.541762186843437       0.371064477559926     
  0.136880912562634       0.902793193530745      -0.203822139459291     
 -0.149244211613890      -0.180772776741465       0.377840994588201     
  5.256343822438084E-002  -2.55911059872246        1.23769005566456     
   2.78132382755825        2.31250889349560      -0.897936095333906     
  -2.55560846674333       0.256458345811995      -0.128359857832050     
  -1.34816181103649       0.338234719303640        1.18277369538449     
  -3.49850663147519        1.13866073719733       -1.30225425207721     
   1.00881567049889       -1.26266526217164       0.473126398094887     
   1.09892442766086      -0.137219535209502       0.101330499982754     
  0.794456445063482       -1.40320765184090       0.855347414930236     
  0.176982048837602      -1.931996591938996E-002 -0.363807213543841     
 -0.288065785591086       0.207968363757455      -0.349009643344442     
  0.199490585415723      -0.141929269587811       0.571785409543459     
 -0.214619292890073       0.530340145010949       -1.06266865516510     
  0.901800591414493      -0.122169558465027      -0.374924470314592     
 -0.358746146034617       -1.00127826395259       0.346776274834445     
  0.671916496735930      -8.606373774769371E-002 -3.742848198207924E-002
 -0.644391136602161      -0.147844139277797       0.322780165732167     
 -4.629623279070397E-002 -1.274301974474041E-002  0.686502337568417     
  0.157406242415020       0.378967368946962        1.08606701770463     
 -0.193531606064950      -1.372247486341327E-002 -0.807960699525744     
 -8.903182626225639E-002  0.586088810742967        1.17650320019663     
 -0.266087995293029       -1.14253430517598       0.176057057515032     
 -0.325408231680511       0.168896923096663      -9.123893204248572E-002
   2.32519176036623       0.119961216536483       0.145237789473952     
  0.881410504638062       0.638355572757190      -0.308167102260241     
  7.849207334623169E-002  0.647825275666175      -0.377359123189496     
 -2.669309744366225E-004  -1.08196817730672      -0.420630446038227     
  8.157730869335797E-002  0.589775661916554       0.100799561603201     
 -0.446910886947518        2.45404081769213      -0.179636560993060     
  0.368308660751361      -0.308945472807813       0.874333177346724     
  0.268017091386375      -0.934936086780383       0.135971681489616     
  0.158453265189931       -2.58404925633969      -0.562672995714591     
 -0.347651817216973        1.36241331770563      -0.105632848233989     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -27.3944620873842       -45.1102710486485       -36.0860946807787     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -9.83223060932996      -0.607505380421962        27.1663321409857     
**************************************************
     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
--------------------------------------------------
  1.619481490338509E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.86571197594326       0.121206671339136      -0.278954251188501     
 -4.808425855389577E-012   8.03630173475192      -3.860915779848055E-002
  2.014851654579487E-012  3.687539493424804E-012   7.91547458844535     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.96527229339877       0.603538781481686        3.89742429215898     
  0.929394249346022       0.514158372949009       7.703063220496514E-002
   4.90990868331154        4.74514267878826        3.78804335710915     
   1.07020300919378        4.52612198447102      -4.914679077995469E-002
  0.955327321898273        4.49127283134837        3.99319897920374     
   4.97046933212869        4.45491643089740      -0.163782971312769     
  0.792711064562875       0.356266268079653        4.06478147358946     
   4.94263312499260       0.594784455478979      -0.162392500080309     
   2.98195899283387        6.63642278396628        1.80325796370412     
   6.75430473814878        6.56448337155014        5.76486456875036     
   6.98954883097074        6.58582073398095        1.76843369196261     
   2.97453892835037        6.60371927260363        5.79719349432963     
   3.03161474006613        2.48032618487439        1.93322471182741     
   6.75406173581967        2.75314051181215        5.64521958800742     
   6.80840446642115        2.62350569700235        1.68600170618225     
   2.82502264913462        2.51107434643384        5.79633122955595     
   3.07345419060121        6.72254403584761        3.85586938956978     
   7.16999352812298        6.57040979915397      -0.150803028617155     
   6.71016076761687        6.74620749456085        3.79691405476333     
   2.94572895001295        6.31662726803959      -6.011404733509670E-002
   4.90059220347751        6.41879043855205        1.75833221457867     
  0.949060067591311        6.97095914009114        5.85226754694112     
   1.03986644257664        6.70935221547259        2.13319271416751     
   4.91066868345903        6.14655596291815        5.90665286934202     
   7.12384455000612        2.65439816824303        3.60933577723363     
   3.26907562472726        2.48386266264352        7.76520261997700     
   2.54641244786583        2.26762317640623        3.90349125722769     
   6.59616165279502        2.56162764093820        7.58510713466708     
  0.973091231537907        2.63564051509426        1.63626000416483     
   4.79459467518406        2.82539994641959        5.41411519702399     
   4.85445343595031        2.62891717081267        2.10901172989955     
  0.797135527645301        2.22428773728012        6.13361141737900     
   6.76229440023869       0.522613033072681        1.81762427216859     
   3.20388709687729       0.577738349894274        5.95695430165845     
   6.83081279162853        4.55769542107742        1.67554096094050     
   2.62146717251081        4.38253533056574        5.77396308956240     
   2.78835876380268        4.61514174935437        1.75499232881417     
   7.06308632049124        4.66127857723356        5.59331477104679     
   6.47487619404325       0.876690774370358        5.84069124764767     
   3.21787652397826       0.521919243571573        1.80138575866578     
==================================================
     Total energy (eV)
--------------------------------------------------
  -276.681453344296     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.467172882107642       0.103579750326932      -0.508242080376208     
 -8.261035828826198E-002  9.177035772527939E-002 -0.333694267486509     
 -0.129125211506671      -3.639067577234598E-002 -0.611632548504965     
 -8.320945060948558E-003 -0.211089727706341       0.153370950618112     
 -6.044191228603484E-003 -9.330648044203226E-002 -0.940873293387685     
 -0.895198014014764       0.495069148228685       0.378843923544864     
  0.174391377285670        1.05225408714959      -0.341002137701921     
 -5.895402018625876E-002 -0.279753559680060       0.379378228653748     
  0.353532721424338       -1.55275986547447        1.48790826702134     
   2.91587364279992        1.90470172000726      -7.778219523488657E-002
  -2.38110115342372       2.721845500906754E-002 -1.936880268164647E-002
  -1.17250693058070       0.121065449109144        1.00562030214971     
  -3.41007402141436        1.03483809485893       -1.04153523104063     
  0.385702650017866       -1.70162008969596      -1.832936718042286E-003
   1.64782460656369      -0.557233850890960       0.259125726783949     
  0.659706915049232       -1.09226691044798       0.844713468299335     
  0.240929458560153      -0.261958774613494       0.132618549828199     
 -0.371894346849309       0.100073378311008       -1.15637995511883     
 -3.280836758213479E-002 -0.365584300960929       3.062920130937733E-003
 -0.370807248085931       0.692511191990161       -2.09437564919822     
  0.795149124406501       5.689235281196438E-003 -0.225049765541775     
  0.130834919350979      -0.925855084122029       0.577730384596279     
  0.208747145371936       8.268942931708231E-002  5.063155803834071E-002
  -1.00435889180640      -5.624576297733600E-002  0.159591669324031     
 -0.130240991315860      -7.866603980209306E-003  0.951188777613323     
 -0.135108344180307       0.476546337939325       0.748189476621996     
  0.115298082996886       0.412938454233822       -1.01387580963327     
 -0.279582416867472       0.637526293385350        1.17387942729179     
 -1.048918791600636E-002 -0.792892827158214      -3.457807138033334E-002
 -0.393225882077923       0.465280319689060      -0.245593050627568     
   1.59868490660994       0.285429569905059       0.310843704484253     
   1.61650599508914       0.413791218659594      -3.671948305667501E-002
  8.715066572540590E-002  0.706176547585421      -0.241545256267431     
  1.760614541879874E-002  -1.06293126573374      -9.888051832834625E-002
  0.178731683371573       0.769353145775516       0.184989406060561     
 -0.277119200459151        1.87839047798267      -9.688254564639606E-002
  0.398416865408561      -0.778516148415271        1.17858736673746     
  0.280860620626230       0.164186787327850       8.319320251734950E-002
  0.127352485065628       -2.59426567576855      -0.712832913931096     
 -0.320145440891815       0.444830271886725      -0.239703749451658     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -31.1866501743749       -51.3916234011633       -41.3134996538171     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.49818725724489      -0.537255651445345        26.7863966909067     
**************************************************
     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
--------------------------------------------------
  1.661810053777319E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.91525084844128       2.957152440547855E-002 -0.158063276800136     
 -5.709377141396475E-012   7.83133524654597       0.144392294291475     
  1.311133252253137E-012  4.306009313321315E-012   7.86464691000661     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.08631931755148       0.452763942108172        4.02243667699994     
  0.819181450681765       0.610535750635311        7.63740566451184     
   4.90804652910259        4.51103402813546        3.98949769690676     
  0.913740567342317        4.63542044050521       0.108877350669447     
  0.855791166713671        4.45463921555422        3.79715118000107     
   4.83432447819313        4.47226964501823       9.785965456975117E-002
  0.891605926075612       0.412065935383413        3.92848873607917     
   4.85098962004529       0.547262359521196       8.080598934636513E-002
   3.02171344073513        6.45226697088327        2.07011463786000     
   6.78406043069258        6.42268438438250        5.95539979495038     
   6.89518547639634        6.45974101268184        2.00503043749614     
   2.94348915298141        6.31086463674225        5.99183755618580     
   2.94791013583754        2.53183403125969        2.01675026203043     
   6.75898564154424        2.57933728334142        5.86657214998262     
   6.82848876063379        2.58346734096572        1.90913666387850     
   2.90085602312574        2.37742700252232        5.93005992372309     
   2.76622948435490        5.77237773854067        3.90485415603898     
   6.64246833327706        6.68403032368425       6.841533109128095E-002
   6.73999599491522        6.20817729315577        3.93878849678917     
   3.00281668310955        6.72691685703555        7.90857887869662     
   4.94394877121982        6.25621105742257        2.06182805302160     
  0.862422282928395        6.43296361209070        6.20105874551659     
  0.982809532803588        6.52917915230134        1.95051272122692     
   4.86027857284803        6.51711993558678        5.74255730061339     
   6.91713144924501        2.74003929794860        3.95310862252478     
   3.01263420676484        2.35946600237481       8.996005529913126E-002
   2.72442541823674        2.63867258198740        3.98231181310176     
   6.56265644625576        2.32254896047443      -2.604661769968651E-002
  0.935881087039205        2.34953916509006        1.92666896274130     
   4.84106256924428        2.29356568627862        5.53774493034404     
   4.88476524421688        2.75992844275184        2.19479957054878     
  0.784576886199966        2.50642190597576        6.23780493810136     
   6.64621284078184       0.542464832117753        2.13584404668868     
   2.81408824023784       0.386149830224435        5.64746896710139     
   7.14775812840631        4.55134650651067        1.69797551550412     
   3.06981772797561        4.30549942544450        6.23094696653209     
   2.75849663006426        4.55724509764518        1.86267671985039     
   6.54010567676903        4.44803233668065        6.11629752444800     
   6.88705183853814       0.502776982726895        5.73394941733158     
   3.07771405070812       0.663990534212432        2.23247287800306     
==================================================
     Total energy (eV)
--------------------------------------------------
  -277.637996346108     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.951776748855954       0.682066325303064       -1.01486548421644     
  0.338031024988330      -0.575722417053372        1.30066905014340     
 -0.426766619325326      -0.612044702433268       0.273257641892118     
  0.451510230324468      -0.571578920397957      -0.311075398547717     
  7.803337817221762E-002 -0.714128037473540       0.419776219804014     
  4.629264539175029E-002 -1.022304606038084E-002  0.301751073293524     
  0.258630760481657       0.529566509723745      -0.255348728816665     
 -2.043621168297690E-002  0.126905961091270      -0.139401210566741     
  -1.84336927066613       0.305130295876737      -0.330601046133553     
  0.615968601966563      -0.865144830907889       0.192277395167700     
 -9.304513002567517E-002  0.309861559406751      -0.807552744488496     
  -1.04206126835388      -0.473243890503022      -0.577351738649852     
 -0.974426869190259       0.550927502724971       0.692977612637887     
  0.279806662098310       -1.53894315751773       0.318275877349285     
  0.707274501973376      -0.931506478694987       0.610363566408237     
 -0.323760874034138       0.783452094118374      -0.386442224346737     
  0.791539199058479        2.27597506026963        1.90189844536481     
  0.342603634494353      -0.267530772405384      -0.555631561455027     
   1.13917491442080      -1.286731328575264E-002  0.744173920283541     
  0.150963222811329      -0.404746282255556       0.689213124446816     
 -0.351411255048070      -0.203780573842965       3.256845422810008E-002
  0.430645855262166      -0.686257972465449      -0.440679819126484     
 -0.172712803258738       0.637212276101152       0.305611021600178     
 -0.551597659794446      -0.507555016372341       0.505245356984833     
  0.527603238327347       3.975975386898913E-002 -0.979955383733982     
  0.427982164802910      -0.500464809348155      -0.742137925005852     
 -0.556853826581474       0.303550200131482       0.185854823110113     
 -4.535948361785024E-002  0.197241156354433      -0.103303193024962     
 -0.482640814126588      -3.273565759078650E-002 -9.243193002732472E-002
 -0.337265198090662       0.343302878986990       0.936379128913395     
  0.158671354459484       0.181828570981529      -0.433537093453046     
   1.04752277234538       0.758779174564661      -0.417643808771486     
  0.319752624858165       0.940150941323095      -6.104805066246118E-002
 -0.305732544763306        1.28470172359990      -0.476698840487360     
 -0.591625587713437      -0.863592152541461       0.116986551641480     
 -0.196686948342763       0.854053481871920      -5.215082564245899E-002
  4.923288752156196E-002  -1.51194654555297       -1.16397183235959     
  0.300650573110008       0.706857478028299       0.184637514687204     
  0.362241117118566        1.37523106224497      -0.562350378321039     
  0.444016472449563       -1.90822508638057       0.191267656425345     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -13.2240251590209        5.78767617792769       -11.6079379118465     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.515049485392162       -16.8290472395987        14.5166285067112     
**************************************************
     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
--------------------------------------------------
  1.661810053777319E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94985094322071       3.611284365087239E-002  7.393284035971452E-002
 -5.779600358137027E-012   7.92004657823358       1.842768670539021E-002
  1.225394116962099E-012  4.298976973982072E-012   7.82737522667381     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.13969545319194       0.545537743779934        4.02480704688049     
  0.721808499283153       0.698307284308835        7.66486058326751     
   4.90788177106268        4.58589565873641        3.89017808229598     
   1.02264372940163        4.71937603545748        7.81693842010487     
  0.971628718595354        4.43595087853256        3.69262086091017     
   4.86228156298155        4.62807322798755        7.83448448977098     
  0.847085296683858       0.574098556690036        4.02278786628052     
   4.83071661982353       0.567813899944297       8.243573715619115E-002
   2.85348781141691        6.51554586889500        2.02912275451994     
   6.89572400922390        6.63857566837591        5.83702070823617     
   6.77493409829255        6.61552292207902        1.91522635882783     
   3.00101265714483        6.45978085914974        5.85196285890960     
   2.85237843434706        2.42602671192048        2.06822955536930     
   6.95118909464352        2.70658452314645        5.94967161511936     
   6.88717231513712        2.66652869552876        1.98369632094919     
   2.98106232625341        2.68296051616391        5.92612530036236     
   2.76376515218446        6.83676427057069        3.90118355528543     
   6.61918120788023        6.69389973560254        7.82080168625949     
   7.04958057507989        6.79189800358443        3.95188279606890     
   3.22662673953999        6.23778873965939       0.184508009312575     
   4.82846884644635        6.54908716389421        2.22767751566339     
   1.08833044513471        6.82938267227743        6.06358036047915     
  0.897641302970644        6.56054258873573        1.59478467904836     
   4.90774955905488        6.42928596793875        5.77824546493794     
   7.06946989355077        2.42436894705221        3.91255704003741     
   3.20848333904615        2.83702152765456       0.132221641391824     
   2.50350895512109        2.50762548623202        4.06791118855761     
   6.42437902184323        2.80130869605481        7.85554691064343     
  0.898684567745791        2.60034401981537        1.95481467655897     
   4.92293414488970        2.92619455598008        5.74132336112334     
   4.90376513400120        2.70081625805506        2.25864524734997     
  0.884048312747077        2.63562773540091        6.08763667988777     
   6.98344381144113       0.629427852018477        1.97387592581432     
   3.21038901396562       0.745972035912509        6.21340007610473     
   6.84529812807098        4.65809928272341        2.22442772578690     
   2.88714332622461        4.52697050882671        5.54064057439236     
   2.75837605941391        4.61924386361631        2.24413234440364     
   7.03729194426370        4.70915164733512        5.93825322499397     
   6.81522782499811       0.668940518388809        5.95021581951392     
   2.90568691396046       0.533838249741022        2.20142087320900     
==================================================
     Total energy (eV)
--------------------------------------------------
  -276.419893768991     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.876148250320992       0.725083994245243      -0.286046836426469     
  0.376735135284707      -0.324752078695128       0.892446199344506     
  4.828662132731857E-002 -7.832668866861422E-002 -4.665330523161679E-003
 -9.570004818703816E-002 -0.300527273735816      -0.271211688599660     
  -1.03119842205773       0.416681499770044        1.27252158841940     
  0.926968870691199      -0.414088909436355       6.858932820186507E-002
  0.511122420631047       0.250711324078597      -0.509599174514931     
  0.289404880814607       0.427327154066973       0.284362522150259     
  1.770199607451806E-002  0.326822252384523      -0.206053374559618     
  0.440638471266900       -1.07406758878342        1.81977849735104     
   1.70859284726328      -0.288148615914399        1.23013648830772     
 -0.986487849177651        1.97284982621144       0.556952055164607     
   1.22927349446641        2.20077747442938      -0.110696338932271     
  -2.26420874588040       0.369709920113310      -0.951645159065468     
  -1.16087253388476      -0.598619883836998       6.624064954471079E-002
 -8.011654113770647E-002  -1.82485818032929       0.686271134777270     
 -0.186151443527532      -0.689335462938505        1.98060174132736     
  5.342594343706527E-002 -0.400654605383877       0.129683702869169     
  0.124220688580862      -0.458101545064703       -1.09056060347213     
 -0.898599016519398       0.850208371982578       -2.24956315297815     
  0.363335166168835       0.188076067712369       0.195851824371768     
  -1.26574520592070      -0.539358730636256      -4.983565021558788E-002
 -0.246993389442637       5.418073916062734E-002  0.300838075081758     
  0.957727195350642       4.643685198874733E-002 -0.469933562021115     
 -6.199344516105977E-002  0.497176762737280        1.25797007842927     
 -0.791223825329493      -0.341203022430546      -0.220599178389949     
  0.581444402900784      -0.631055499809774       -1.18389389444122     
   1.52614963902133      -0.812149478714768       0.528695033660866     
  6.336709872275181E-002  4.851058870578174E-002  -1.30243091026844     
  0.140480553206732      -0.426258006229987      -0.400937328494621     
 -0.457785898677728      -0.610157711358535       0.169418105461566     
   1.24677376023778      -0.266005744449684       0.700003330019371     
 -0.461018299417874       0.710908391314244      -0.540922574954127     
 -0.594738393119708      -0.921344782229333      -0.592781281925485     
  0.208928634626719      -0.209806432135297      -0.586141941989273     
 -0.610387063478743        1.86375021095928       0.375778344093743     
  0.659805175827836       -1.38091392081907      -0.308102838590841     
  0.485441494074325      -0.688933383485172      -0.211179390102381     
 -0.125166771242158        1.06169588710727       0.317676287112345     
  0.237454922519221        1.27125980493668       -1.29246676528244     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -26.7472109593711        1.71369037010728       -4.09529306759115     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -13.2936001756752      -0.843412870119364       -7.72877948849802     
**************************************************
     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
--------------------------------------------------
  1.661810053777319E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95362426535918       3.863129689410349E-002  5.761990478383761E-002
 -5.783160075456253E-012   7.92197960459858       2.798334861369036E-002
  1.225533457164639E-012  4.298538217069897E-012   7.82275323981098     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.14800490903347       0.549437504475753        4.02681291056612     
  0.716482849798081       0.700806874510409        7.66104632854445     
   4.89735972977694        4.57318504867012        3.86991458129727     
   1.03553385002764        4.72658071455145        7.80277912449018     
  0.978263540537842        4.42939324338471        3.67511581561628     
   4.87845495871733        4.64492297965659        7.82962586251127     
  0.863014042157117       0.570715503113275        4.03210038363997     
   4.82938083507555       0.567373800119384       8.673440136224894E-002
   2.86504470751725        6.52537808301916        2.02700518580564     
   6.90025469361752        6.64770929627041        5.82215412015037     
   6.76480531168851        6.61033572093682        1.91432787468776     
   2.99017266879461        6.47106564316026        5.84593106950045     
   2.85550553484520        2.42524867257266        2.06617895972141     
   6.96033446259030        2.72309342826704        5.92278542801850     
   6.88237994572965        2.64761038293956        1.98425014702154     
   2.97437998119779        2.68933492673258        5.91552799574753     
   2.80381991656552        6.87507267341654        3.89435016799102     
   6.62649497815901        6.70513183394168        7.78808367375599     
   7.03383877018709        6.79373357343352        3.92160001249295     
   3.22244285032795        6.28602716181893       0.121635404613374     
   4.79487513001430        6.55347070579321        2.22460332638081     
   1.05807716255048        6.84179970440405        6.06891840647662     
  0.911311400523930        6.56272217756043        1.57482813931648     
   4.90019923043369        6.48096619513637        5.75999199916856     
   7.06062686278695        2.46136376351287        3.93775873223217     
   3.19260325220574        2.79463530265323       0.166013330094722     
   2.55187830665329        2.48863438285405        4.05546187965509     
   6.42801327990378        2.79761687285977        7.81447524832340     
  0.901995388646575        2.58368942680401        1.92598940127408     
   4.94456408862958        3.00272774826516        5.76388790235595     
   4.89172959066931        2.70622177487240        2.21173734539476     
  0.898450433360136        2.62330423199932        6.03685573567213     
   6.97761207764038       0.631937306319474        1.94151577684873     
   3.20868939680456       0.721230571189411        6.19523922933059     
   6.79652609632712        4.62437415568545        2.21890530146370     
   2.89823440720516        4.57265538972938        5.59451653145209     
   2.76501136205411        4.61324415896360        2.25115180313909     
   7.04381391706442        4.66812881294504        5.89316288152306     
   6.77847544008043       0.705170216678493        5.95353640652594     
   2.93580451055971       0.563742377932478        2.20699020391062     
==================================================
     Total energy (eV)
--------------------------------------------------
  -276.653952694298     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.01535900702944       0.695585427847730      -0.321025707371240     
  0.352420979022001      -0.280805416821489       0.893582061524010     
  4.126645115333057E-002  3.262997054686644E-002  9.810412408971703E-002
 -0.131373843943734      -0.310711945376455      -0.279665260929501     
  -1.17322449559718       0.356509026461964        1.31030268473819     
  0.692785555212964      -0.488049432889391       6.587652994206937E-002
  0.400598918287765       0.294060592855922      -0.523043499733883     
  0.284475427377816       0.458942936277033       0.148442776109735     
 -0.306761794881197       0.348346495074104      -0.725013940829961     
  0.313114358298926       -1.08059137968966        1.72815307973427     
   1.63793786003572      -0.321972760233797       0.813754518759176     
 -0.713484275728227        2.55048781927299       0.662944202152010     
   1.22188231718059        2.46744427764171      -0.185492814705332     
  -2.36292996699036       0.103174473706211      -0.590955545761779     
  -1.14310850470463      -0.416919908107921      -0.239275089064522     
  0.315902840198054       -1.75362515962718       0.970996282419176     
 -0.421381993888056      -0.882533806731585        1.97637548175501     
  6.433959803192495E-002 -0.556974672124849       0.390380208224770     
  0.267995882587113      -0.405561539584885      -0.685653762142984     
 -0.862049663325010       0.576824161583380       -1.24748474507160     
   1.15543947719594       0.161286710538252       4.927082290003593E-002
  -1.01059818118320      -0.618572616134835      -0.251515364437940     
 -0.501431286610932       3.235830929224310E-002  0.488332613652664     
  0.962909532193172      -0.125807129819158      -0.510510712062306     
  6.361414383301843E-002  0.247072629191893       0.497145707987971     
 -0.689691883185612      -9.832139697187958E-002 -0.800945222254434     
  0.420666415644546      -0.324036663157253       -1.01704095788029     
   1.62768504398282      -0.764280637827097       0.997613402768658     
 -5.994519549577207E-002  9.005698875452374E-002  -1.04852081827537     
 -0.329034211562092      -0.668995168699061      -0.435668691578041     
 -0.294350119914179      -0.647064160902574       0.355702663416761     
   1.18804873315350      -0.306498670235825       0.757494833519799     
 -0.439831818209601       0.628680615898619      -0.404092109380615     
 -0.609557448879655      -0.391409681830875      -0.633849599562408     
  0.435075967338100       0.210535241320575      -0.620826096197452     
 -0.783635925736360       0.768133697696251       0.151654215538743     
  0.689898630922928      -0.928609338391961      -0.468986643333536     
  0.546075569041503       0.424246021283057      -0.209429917300795     
  1.190955450328235E-002  0.464559264752039       0.171734291539318     
  0.149642433808113       0.470148102981232       -1.33103579206125     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -31.8605575020828       -4.81441440188826       -5.13347914395604     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -12.8711337191235       -2.51098943591246       -6.19067194857680     
**************************************************
     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
--------------------------------------------------
  1.661810053777319E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95533788409710       4.212646754073355E-002  4.109942055641420E-002
 -5.782115775059950E-012   7.92480298894230       3.956100798928223E-002
  1.226225719637101E-012  4.289390455766984E-012   7.81684456870083     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.15127789213663       0.557609634756486        4.02749509270483     
  0.712178225296057       0.701767729284566        7.65689191947081     
   4.88606355263355        4.56327605450588        3.84929579938147     
   1.04609461673950        4.73525654765690        7.78690031926074     
  0.981947733925896        4.42546329512307        3.66206123978107     
   4.89379134155970        4.66123415585871        7.82497788245311     
  0.879190796844927       0.567707004828457        4.04107848194073     
   4.82873675392747       0.568062029069643       9.180709988416182E-002
   2.87604034697554        6.53749318919330        2.02489551203244     
   6.90308058240981        6.65449336734193        5.81015877731231     
   6.75689097340138        6.60521735126519        1.91627807621780     
   2.97631344463235        6.48906644246026        5.84142029843911     
   2.86041425854578        2.42979934416975        2.06283771256224     
   6.96082604973968        2.73997772621615        5.89309057334557     
   6.87434941834524        2.62920365593547        1.98402190639926     
   2.96796127239033        2.69206132137102        5.90684380824944     
   2.83468312303803        6.89866571400928        3.91797428469596     
   6.63834106884228        6.71250949513900        7.76577181605295     
   7.01694077262080        6.79120524700826        3.88129111976251     
   3.20389728430537        6.34134456005513        7.85557950875970     
   4.77558164779646        6.56070115991129        2.22369029727189     
   1.01333406580403        6.84802227325104        6.07774709749769     
  0.920348602508594        6.56436071673801        1.56563345116910     
   4.90500446537707        6.52942218912461        5.73510976761378     
   7.05395320715567        2.49982850874876        3.97056806151650     
   3.17076698290927        2.75127253632306       0.190603164638439     
   2.60924051341362        2.46522765609890        4.02970329080868     
   6.45576004366866        2.78598374992882        7.78855674274213     
  0.906617718438955        2.56633975211012        1.88337673939367     
   4.96132260286137        3.06932822795318        5.78305477376949     
   4.87240134985486        2.70052841389928        2.17166242322245     
  0.934680241736889        2.60400805868077        6.00208830270776     
   6.95896246306472       0.645277863392046        1.90547562552157     
   3.20272128935829       0.693307419987817        6.16935827414923     
   6.75361856996599        4.59258648733731        2.20445312825966     
   2.89823457728700        4.63042283062296        5.64832558618325     
   2.78037754556181        4.59329709726497        2.25001786681473     
   7.05715986464771        4.63727110168484        5.84381002792392     
   6.74014986956114       0.751377211709641        5.95652919048658     
   2.96783355339857       0.598613408574011        2.19233644275487     
==================================================
     Total energy (eV)
--------------------------------------------------
  -276.836947803746     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.13828480471722       0.645787170853520      -0.364034563296653     
  0.336231839469082      -0.201417790814706       0.905529850825797     
 -1.679085949329483E-003  0.124493231235959       0.171073656375495     
 -0.142613625463817      -0.355234385880474      -0.246697417437396     
  -1.17117950308172       0.296686279006036        1.23303625633784     
  0.444587335836352      -0.528856415034251       9.071979164096601E-002
  0.345432072852023       0.320308312748728      -0.533637525812088     
  0.230023941864003       0.485854317900200       6.953472579300466E-003
 -0.665139135460089       0.449480923641079      -0.871642726144969     
  0.114109848424380      -0.884848241048657        1.42730200389370     
   1.62879368260206      -0.223022832392785       0.401331898160666     
 -0.289811505930036        3.11256574172203       0.716857547528623     
   1.11651536495710        2.83530295293605      -0.244146998751943     
  -1.96848348253516      -0.243557584934974       0.137899633806648     
  -1.05852925474399      -0.222152470179150      -0.390256876657508     
  0.583350315145246       -1.55171443609898        1.04311309926595     
 -0.613028896200064      -0.878377118508826        1.29985161797312     
  1.805025352464773E-002 -0.668221770940867       0.492855012024269     
  0.424141023045623      -0.316285925614118      -3.623200974334455E-002
 -0.640710205860399       0.199745146473405      -6.933787058560471E-002
   1.48544369768892       0.113842666370604      -0.121550583956232     
 -0.533173353613670      -0.651264402771035      -0.435380027779448     
 -0.514458064324053       2.747776870723841E-002  0.673372494785830     
  0.627732354085444      -0.317164620878939      -0.493710768407337     
  0.178719307300242      -5.646547839181074E-003 -0.603174784628824     
 -0.522407062533437       0.153591178943641       -1.51058119243486     
  0.267237266391241      -2.910200528916666E-003 -0.494845206991021     
   1.48674525453428      -0.567032480243161        1.26014219629202     
 -9.984371646185967E-002  0.153032594815024      -0.715731711629735     
 -0.614719256872281      -0.860034179549339      -0.448647626539523     
 -0.131943061546904      -0.609736055475021       0.526877801601227     
  0.602574639610354      -0.284885784843221       0.701946225493758     
 -0.395475618537566       0.421402118644098      -0.251213015516284     
 -0.586657658285986       0.104032453159420      -0.614381572503877     
  0.595579743030701       0.492437457691302      -0.621640956363273     
 -0.874466868302142      -0.595946238443122      -9.071937503243629E-002
  0.629460176597106      -0.439487590664380      -0.555816475840566     
  0.640971026606328        1.44910254977372      -0.171391266232014     
  0.157646149041108      -0.305537753101024       4.037549296115053E-002
  5.233267136502181E-002 -0.673152459207531       -1.24467941938573     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -39.1463891357465       -9.03473420223320      -0.189806956481807     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -11.4038525758479       -3.86597261796913       -4.96224172365226     
**************************************************
     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
--------------------------------------------------
  1.661810053777319E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.92851543044244      -3.417411790459007E-002  9.049511953313868E-002
 -6.208847227277503E-012   7.97172631302109       1.350671165293046E-002
  1.099603832601758E-012  4.268073627026336E-012   7.84948688673362     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.94652676052936       0.732406253907193        4.06626660883347     
   1.02450014180828       0.561590834676472        7.64214366869704     
   4.94862959320014        4.63789291256753        3.90081065750172     
  0.879537705910601        4.63549540065076       3.608699919246072E-002
  0.840356987364087        4.67541340556488        3.81163045952893     
   4.73599397838803        4.58952086692619       0.146559567737806     
  0.728129819196351       0.650508350087145        3.70319668477040     
   5.14217362101228       0.600105361620237        7.72927784537611     
   3.02143959464780        6.70234427310217        1.93630126065326     
   6.83767693469006        6.56194320332129        5.71373592024468     
   6.82406614229661        6.65457223977539        1.88444834388168     
   2.91780194006768        6.79037287241249        5.76427495880108     
   2.95380807469900        2.63425618936776        1.84585152466342     
   6.91508466193497        2.80012788636400        5.82396025573657     
   6.87538456693591        2.55793820854241        1.83569655347586     
   2.80847681575041        2.75325809345705        5.80364645139384     
   2.60739454672407        6.72469225685713        3.75232289482070     
   6.69381979084949        6.38440057909259        7.71282721606423     
   6.89176825140519        6.74617485176958        3.80865392419715     
   2.84959563862001        6.44430894823780        7.87847911638216     
   4.92777281840335        7.03459177401650        2.00050855487256     
  0.999391257065856        6.24825115126915        5.85480642913081     
  0.950631018156514        6.62251903393600        1.86897790325338     
   4.82850374120015        7.04919326409600        5.67916721739442     
   6.91049504071047        2.53427507697799        3.85782105750003     
   2.64715265013720        2.98183303878716        7.71572634647594     
   3.20572233289623        2.59155069719156        3.86557764895067     
   6.94771204129205        2.76732918124269        7.74691716769191     
  0.972058741166578        2.82304359377119        1.97356026374799     
   4.79194224825362        2.43738619351118        5.94567636329027     
   4.90668247647162        2.41099364456991        1.67974110846338     
  0.964089605406036        3.27891089309886        5.45601432953381     
   7.12930546228301       0.608004501186375        1.69873230336605     
   2.60834152904468       0.726199289942893        5.51614998762777     
   6.70210265885174        4.67040243942937        2.07502245093025     
   3.29762054033587        4.78772532662836        5.79719646284883     
   3.29604217746048        4.72903567920690        2.04263770538155     
   6.62782349279457        4.72605804060698        5.66243147474448     
   7.10770773483652       0.670747517934426        5.82483167943720     
   2.83342333514149       0.739889947287175        1.56392427551132     
==================================================
     Total energy (eV)
--------------------------------------------------
  -276.728175398537     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -6.262196811807239E-002   1.05614589084487       -1.04664721745900     
 -0.179477016000208      -0.212829623832316       0.193051550253095     
 -0.649359747052112      -0.387498323366163      -7.777544290871828E-002
 -0.119106291802347       0.820298461764905      -0.224031057116052     
  0.278610954986234        1.56157653642654       -1.95271674324573     
  0.639319664951809       6.121642352881258E-005  -1.24946657336043     
  0.779852023955841       0.171025984516140      -7.536407543733739E-002
 -0.205745192105543       0.209635257182843       6.054113920132112E-003
  -1.48580062508542       0.285629180524123       -1.25740828372636     
  0.881931198905717        2.17831710916403        2.42420712315208     
   1.34706771739933       -1.00252039935737      -0.635966610208341     
  -1.10126383579589       -3.00381275653099       0.134711725178422     
 -0.378681141694853       0.695433820731361       0.909568672534975     
 -0.710161594115571       -1.50426455249346      -0.658307250252197     
  0.384949682431669        1.50130815211755        1.20737060374535     
   1.75546202822458       0.617448843316519       -1.20764054398384     
  0.627300895374098       0.406815255803639        2.15152979993262     
 -1.941104498320141E-002  0.396776437254732       0.574109511261410     
  4.145954307628555E-002  0.299493139134910      -0.145493598516783     
  0.625239458380356       0.659777414967379       -1.55700491264014     
 -0.326250627944330      -0.240943806534808       2.049068607418628E-002
 -0.996511379903809       0.938668540029079       2.750073424639817E-002
 -0.460510001058913      -0.438953512169270      -0.606148311653177     
  0.699308178771562      -0.603337009677606       0.457297313461932     
 -0.709667182228916      -0.103888113311997      -0.208401263344528     
  0.132557850577381      -0.792726673352182       0.619213690207167     
 -0.298162584754967       0.313146231888122       -1.14324484549232     
  0.387455372161371       0.209741473842821      -0.107221128764706     
  1.212524430954727E-002  0.100500419688265       4.108692817161637E-002
   1.08008326642566      -0.201452486726295       0.489635081387178     
  0.155157405721390       0.160048060286717      -8.875949787487901E-002
 -0.697144926697818       -2.02941781030603        2.22182240877257     
 -5.098574013124920E-002  0.623288646377242      -0.339484254904232     
 -0.486424538983727       0.897816583617419        1.11054579648465     
 -1.139152123902748E-002 -0.556678245941334      -0.293643514527378     
  2.941708372180333E-002 -0.485453289404670      -0.277518521816593     
 -0.574613443582409      -0.529500065504831       0.230114903484245     
 -0.259246956183213       -1.49486117450298      -0.125012038229068     
  0.201950431181406       7.041779820148050E-002  0.416607189642423     
 -0.273964401371865      -0.580168687889398       3.406725026254198E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -47.3587816086279       -45.2379594562055        4.59813507557284     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.19924610345196       -14.4307537662865       -7.65438120429137     
**************************************************
     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
--------------------------------------------------
  1.662649477285875E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.92882765391490      -3.247905943245857E-002  9.618039630155778E-002
 -6.202752378641417E-012   7.96696235176196       1.369163277794643E-002
  1.098878539765303E-012  4.262125123204974E-012   7.83815273056890     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.94512684051115       0.752435876931574        4.06478648736594     
   1.02298745145111       0.570958851831830        7.65405499549067     
   4.92383426318217        4.63747127243665        3.88467682427518     
  0.888557275575582        4.63341072254884       3.398033378090033E-002
  0.832594025284134        4.65974389517864        3.80660234208787     
   4.75227972407647        4.59018038016737       0.165822851960462     
  0.729785901600768       0.648723377437165        3.70795803285558     
   5.14886515089898       0.604819516855559        7.71440921466094     
   3.02146775193553        6.71356638599883        1.92597160745311     
   6.82900174405954        6.54524056509537        5.71507711338998     
   6.82544689231823        6.65702241843567        1.88356126157876     
   2.91109471525536        6.80498987259778        5.75623656068759     
   2.96345814386796        2.63279359901265        1.84351984815735     
   6.90126684749470        2.79507841339215        5.81424313935016     
   6.87078202153095        2.55335789638950        1.82675991848240     
   2.81218907507108        2.76223792728357        5.78301926049263     
   2.62921177653613        6.70914790140018        3.76332259816996     
   6.72558329336973        6.37328613589185        7.70263117050683     
   6.90971483142787        6.72950630365238        3.82985790732493     
   2.80076373998383        6.37355829442288        7.84652316948349     
   4.89094087925125        7.00681678652684        2.02583423472486     
   1.01754624649497        6.28336039990791        5.85802196704237     
  0.924589839242462        6.62277273359554        1.85541808790599     
   4.86710520260256        7.04029186310195        5.70497374405661     
   6.89996747486559        2.59418084945342        3.84819962733987     
   2.66704574928412        2.98961932569685        7.70357117671542     
   3.21916544089281        2.57842606742113        3.87754962079355     
   6.96622600063547        2.78498734651883        7.69836533757963     
  0.958014833793102        2.79441060253666        1.96099777414960     
   4.72916490336572        2.41361602270652        5.93889311422363     
   4.93912623745299        2.41575245177127        1.67932866914318     
  0.988827751762359        3.28366462954817        5.42660461487711     
   7.05723337035329       0.613216578301789        1.72500583501340     
   2.59451352108353       0.752056412066981        5.51204797378096     
   6.72734551213573        4.63308068892043        2.06771805339485     
   3.33262358078002        4.75274149344761        5.81965234611003     
   3.26983690616837        4.74545281910031        2.03868893615726     
   6.63810231032544        4.71642893008952        5.69283154691333     
   7.11052484170478       0.651315259724808        5.81350933691744     
   2.81985822422581       0.758336800084047        1.53236867875481     
==================================================
     Total energy (eV)
--------------------------------------------------
  -276.448794217795     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -2.972040122630176E-003  0.731273333910631      -0.978684126358857     
 -0.260671440764016      -0.245399696777000       8.267875203598450E-002
 -0.412559620291634      -0.273910777017874      -5.465595188361153E-003
 -0.102950775436800       0.807588464716997      -0.167805889966775     
  0.193924298130689        1.88819292069958       -2.35166027698146     
  0.520807925845027       3.707942158086062E-002  -1.27026936859986     
  0.722410827251114       0.173260137387075      -0.118556566046375     
 -0.242619273395439       0.167071347257899       8.015725999421650E-002
  -2.19681606555142      -1.469104581172755E-002  -1.30040449375214     
   1.11016349034491        2.52716652381784        2.56393400314800     
  0.996738317548477       -1.40703695420442      -0.367624905727841     
 -0.623617538312093       -3.29971124325816       0.305505926937170     
 -0.569986455434595       0.974063339507360       0.701795823075524     
 -0.400165157046771       -1.56812926652664       -1.07829558668464     
  0.684664442504731        1.84163762864903        1.16213985409670     
   1.57402645098891       0.673534580542585      -0.621067002801090     
  0.599292532862625       0.551975942604988        1.64051139262086     
 -0.138320664165085       0.489815133274653       0.805927314044664     
 -5.973717710425940E-003  0.250994606742923      -0.717089483324984     
  0.917107875413859        1.16071125784519      -0.965151380633224     
  0.464279282064315      -0.172340025227406      -9.122206275772868E-002
  -1.12140137983282       0.686247926784894      -0.106765527626357     
 -0.259384172371125      -0.259551981619145      -0.486337594421313     
 -1.367143688415940E-002 -0.491863628512911       0.250039688658251     
 -0.726380286262817      -0.363174924246140      -0.127823169659667     
  3.336497938039726E-002 -0.829838952449424       0.702016672050802     
 -0.294340484783502       0.393795947658514       -1.68508321344488     
  0.293391839149541      -6.633155042866132E-003  0.697550405030448     
  0.208783725171018       6.123746423506506E-002  6.124210299309187E-002
   1.91921940852971      -0.299570911440488       0.643320599550086     
 -0.418483226982562       0.149043511929854      -9.489116610172206E-002
  -1.05739944750499       -2.26513255700997        2.48806133603109     
  0.224105528452962       0.457576170400507      -0.427607433544390     
 -0.478984214579538       0.610773770850859        1.06911887974366     
 -0.112187385249412      -9.867897491206797E-002 -0.306130663424006     
 -0.117143608466447      -0.127145216249253      -0.510688067187968     
 -0.486122334821859      -0.798673207012222       0.305589666416875     
 -0.485489421059475       -1.43852521055386      -0.308571468604437     
  0.139804026698668       0.241154647226385       0.397289992038212     
 -7.176956237288279E-002 -0.911735038996353       0.131209810052737     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -41.1416917709209       -38.2039990155815        10.1301201566134     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.87156614881747       -15.3736424319651       -6.02574898104000     
**************************************************
     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
--------------------------------------------------
  1.662649477285875E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.92879383814561      -3.156089792724093E-002  0.100808549816357     
 -6.196151188132901E-012   7.96164436953080       1.266414947574064E-002
  1.099238434269020E-012  4.262240307249275E-012   7.82843111616915     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.94497704503757       0.773069867476976        4.06055838290623     
   1.02130962573328       0.579795741777086        7.66645527666997     
   4.89794859778727        4.63607325675687        3.86645701948263     
  0.896055017124755        4.63317772136479       3.142044573530430E-002
  0.825628482588861        4.64705484999097        3.79498662208165     
   4.76906321262939        4.58973966608738       0.181429186576250     
  0.732353218906434       0.647736804417494        3.71266691079661     
   5.15537774701202       0.611039368639773        7.70012944218594     
   3.01517144233156        6.72393676198357        1.91084182619302     
   6.82468692604827        6.53329067850122        5.72163174729561     
   6.82923627191127        6.65575447564366        1.87930458472464     
   2.90321895198418        6.81225726068441        5.74800746924690     
   2.97177125893945        2.63375698756274        1.84336550311432     
   6.88574371955700        2.78427273424247        5.80094328481548     
   6.86663817326434        2.55268877154538        1.82041445748718     
   2.82086151968695        2.77264548032693        5.76140872451123     
   2.66121297486505        6.69998894671991        3.79756554294305     
   6.75507538998515        6.36935869072979        7.70415285495010     
   6.93003611386139        6.71626161776629        3.84165994982192     
   2.76720230789711        6.31994899472767        7.80034138561283     
   4.86241667019951        6.97346550186512        2.05257587655530     
   1.01659396123372        6.32557979554089        5.85804639431412     
  0.892612469021651        6.62166008939576        1.83195217908600     
   4.90589228340185        7.02203056771249        5.73192650003250     
   6.87800687404948        2.64809327964047        3.83537542186457     
   2.68435015567030        2.98251099439140        7.70487050391548     
   3.22900943405036        2.56808221309040        3.86967551959500     
   6.98768800644355        2.79819490098831        7.66469940101763     
  0.947210906436718        2.76281749999043        1.95188800952427     
   4.68883622535082        2.38808092022242        5.93772626070983     
   4.96334869658621        2.42001004326134        1.67762228996372     
   1.00190029996052        3.25807713577055        5.43559060815054     
   6.98721287559942       0.624735686303109        1.74163022771856     
   2.56936340254811       0.780046329752076        5.52736951785921     
   6.75025920843575        4.59416372877552        2.05462714300734     
   3.36532489476295        4.71810402934800        5.83306381456934     
   3.23557729264918        4.74697570629431        2.03749398464667     
   6.63792069830630        4.68423536531632        5.71858913280921     
   7.11336481245828       0.635085359368658        5.80905786553246     
   2.80524407360805       0.761917566506561        1.50292276023770     
==================================================
     Total energy (eV)
--------------------------------------------------
  -276.423143370583     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  4.398196116355139E-002  0.334090825171991      -0.897691791011490     
 -0.359297955327044      -0.228332666122178      -7.070126505064390E-002
 -0.178458005087218      -0.112617893264870       4.571771599124935E-002
 -0.114544795339567       0.695998118715504      -0.159925847302574     
  0.158293036446172        1.75538420843694       -2.14468556144575     
  0.394324150878466       7.992730610046717E-002  -1.26248242624923     
  0.683598106665184       0.156253039976755      -0.115400819804090     
 -0.302917075127566       0.111650630077117       0.149828362599810     
  -2.65387691186002      -0.323355762193713       -1.08289950609516     
   1.32015363090177        2.28059775832952        2.37330020624461     
  0.565273537134462       -1.53259590365134      -0.116425697712462     
 -0.172603487940809       -3.21214108618572       0.563088623016440     
 -0.689736025313851        1.00691771113651       0.411915793599861     
 -0.173958994208305       -1.77174533028765       -1.16083028856427     
   1.01533201896917        2.07036827455237        1.03942360579094     
   1.32983021021905       0.541947067259163       8.955674471915702E-002
  0.522057983201270       0.601901434068014       0.629273003198993     
 -0.242751613281027       0.504516367144614       0.762011686485934     
 -4.326924386711059E-002  0.153762881013081      -0.851730944258645     
   1.16745663921602        1.56891052815732      -0.323499477579313     
  0.973667807921964      -0.147837355654028      -0.185669168472028     
  -1.12932392277116       0.373824425751769      -0.196412066020165     
  0.176917024753319      -0.142490010622704      -0.325461566070637     
 -0.751020724036568      -0.307135870617926       5.150783421923875E-002
 -0.684686389709646      -0.594713478142948      -8.387290781910045E-002
 -4.360043707920655E-002 -0.760003512776111       0.430669768186929     
 -0.303229936470563       0.433828313579637       -1.74700809348011     
  0.199992806313974      -0.215156010096724        1.29423273762943     
  0.433557086261223       5.721452062050263E-002  0.122655400556153     
   2.56867771429077      -0.302474565730684       0.667147997423643     
  -1.07395236499794       0.162151510015928      -0.112409014631275     
  -1.38245954812302       -1.88312693457724        2.03571281991918     
  0.434905934053147       7.458843035426574E-002 -0.410561052092170     
 -0.426799245858470       0.133664921203132        1.00561479060743     
 -0.185264751653661       0.384988874440533      -0.295647248182162     
 -0.274460936063988       0.216771621894751      -0.682586492611801     
 -0.440429443522418      -0.819179441385992       0.315752995506294     
 -0.579678361737460      -0.681082455913015      -0.404571762261723     
  6.764212432514950E-002  0.403211900494443       0.343898690773259     
  0.153529163121830       -1.07308747239491       0.313044008853626     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -33.9799625016286       -35.5422155987290        11.1737381611249     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.49725957010167       -13.5028925124763       -4.41368206580275     
**************************************************
     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
--------------------------------------------------
  1.662649477285875E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.85670285209721      -1.469095331466500E-003  5.903086133817338E-002
 -6.204708081289066E-012   7.77885566487902      -0.198298020915817     
  9.840832054821238E-013  4.174470160308097E-012   7.94007666082942     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.72394123083220       0.646536367768673        3.61182707927839     
  0.808933673630066       0.738121885356723        7.88588881866294     
   4.66527698436478        4.67237094322755        3.62704926261305     
  0.920600073932788        4.62534781788712        7.51208009990528     
  0.749050932979727        4.58820915456937        3.69716433649186     
   5.09272798151989        4.66139987480523        7.43946630081052     
   1.12497153352960       0.754958493411892        3.94346034329310     
   4.82468168376166       0.693709515217526        7.84944250296874     
   2.94170656282990        6.50520500920445        1.71886554340440     
   6.82788222369326        6.56317506686104        5.62563238521121     
   6.81498643448609        6.53188117520084        1.70830312960632     
   2.93000514409000        6.46666619714801        5.68260831100944     
   2.85930883090115        2.68515604332393        1.82562490140758     
   6.85408718140519        2.70457292665739        5.81263571636670     
   6.74303703543310        2.63401770164540        1.92222805481812     
   2.83009831309697        2.58400396686948        5.73868825537711     
   2.69744660433817        6.50195270093685        3.68050890475419     
   6.55903415927255        6.67512051646224        7.65860487875169     
   6.94921521389245        6.36157816863901        3.64146915702362     
   3.13225104526265        6.10755052164130        7.67674717827054     
   4.86393779599803        6.41126619636446        2.02765549337499     
   1.04593401165953        6.42734963945477        5.83357562483121     
  0.881655942337893        6.99715671893746        1.74056388469452     
   4.89803867748572        6.55443265809108        5.26442422940855     
   6.63601392226066        3.03608784617036        3.87540584808116     
   2.61969751599396        2.61751598683087        7.77663136251826     
   3.13499090075169        2.35460348170660        3.83372848985401     
   6.99274282880542        2.67655074931039        7.77697318063830     
  0.844747113192967        2.15239615092089        1.95815008217171     
   4.78309685325428        2.42341467880507        6.20970698524132     
   4.86335120994478        3.01870539778966        1.64423733423857     
   1.00726669708626        2.63169725468206        5.48485177762901     
   6.32128985896906       0.754373685102940        1.98307083911575     
   2.70375002333652       0.597225168085881        6.25582956456066     
   7.10279161117765        4.51977416122002        1.65565603121666     
   3.14544214960623        4.50057277176998        5.40041374321122     
   2.53893402918807        4.65732499672119        1.98297603157232     
   6.79549544289684        4.58348477062166        5.83678654071445     
   7.22488684785923       0.618127081346726        5.74949452865416     
   3.13638736995011       0.777270168777325        1.66838641823315     
==================================================
     Total energy (eV)
--------------------------------------------------
  -276.746161305284     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.469744698962551      -0.201960261638488        1.74475281242153     
  0.363609174084337      -4.061661438285227E-002 -0.276376450242088     
  0.879791133327032      -0.697241893331207      -5.664277952733639E-002
  0.321285366464492      -0.390698782822102       0.917931152775783     
  0.525930296517127       0.225785044661325       1.313258560177975E-002
  -1.12892239640425      -0.847348131269595        1.31172518044147     
 -0.554303225617247       -1.15186357031762      -0.504641044453294     
 -0.254763031928697       0.226432096021604      -0.280307294949626     
  -1.71760158005158        1.01136598281632      -0.766120556126528     
  0.651217107985505      -0.460450349268578      -0.263771300868142     
  0.292134527544835       0.292637978867700       0.683954840420309     
  0.449070938186417       0.212423800533782      -0.121315792508723     
 -0.353371032227961      -6.720617204071419E-002 -0.894127422706169     
 -0.939749094166863       -3.14592533943904      -0.152073729297383     
   1.05313297790782       0.767996896244981      -0.883950390622646     
   3.26844774135324      -0.132435498252525        2.56088650821445     
  5.004087093731266E-002   1.12336189031470       0.659564948181975     
  0.445714209861164      -6.768172490835091E-002 -0.144321798781002     
  0.163286943918693       0.170867228855624       0.708645292675680     
 -0.185418810181350       0.637055225898190      -0.107254045755095     
 -0.222891225637505      -0.526273511724186       -1.06183432271250     
  -1.42972025610348      -0.757126235920200       0.131225551586136     
  0.427967365294528      -0.906291261388315       -1.10432061859435     
 -0.302397462453515       0.618853949143522       0.881265312804045     
 -0.308967480402929       -1.13175453703242      -0.799481162976273     
 -0.487108107595486        1.10860703229528       9.452086431319734E-002
 -0.418685967896627       0.448134602705673      -0.768738876287056     
  0.234456995984870      -0.567161963557685       0.452762288650583     
  0.163651348760690        1.27146819002978       0.511167684585759     
   1.01136111523723       0.527538370329247       -1.19036635204184     
  -1.13300311282806       7.874337539105887E-002 -0.100793505261101     
  -2.18387426866597        1.19804947167658      -6.972769117112923E-002
  0.994803761966312      -0.628423899782854      -0.595471264973511     
  0.543105328618264       0.155701437419903      -0.960431365046823     
  0.421827413996888        1.40016229536663      -0.312066156155158     
 -0.805569556015049      -3.389055710469137E-002  0.885184894535641     
  1.211851248595464E-002  -1.54127107827631      -0.343586667642277     
  0.422450825557506        1.42250834320027       1.591565075303340E-002
 -0.940068226281542        1.79188075436828      -6.921899648844845E-002
  0.205308939200685       -1.38909432571617       0.260673794136077     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   5.86708019289966        30.6629429407297       -9.04682673908939     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.97303416885746        15.9444508157393       -16.7969875697160     
**************************************************
     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
--------------------------------------------------
  1.662649477285875E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.86001253852878      -8.858664979395751E-002  0.217481692431720     
 -6.388249646491730E-012   7.97823636130400       0.213241602893710     
  8.932784037681704E-013  3.993982820081153E-012   7.78382747467951     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.50143860788690       0.927397393634863        3.70944701920867     
   1.03958899467184       0.734830741539341        7.69852066934478     
   4.77986150462453        4.68520686397104        4.03597952491805     
  0.931477051245014        4.82077774359407        7.84498446409470     
   1.07655205028278        4.74338541008863        3.83269087059417     
   4.72315713363985        4.81026169786298        7.75692094520709     
  0.676462974622831       0.804388668866849        3.88560265644574     
   4.86006435443174       0.626603917411015        7.69319825935965     
   2.93505853105496        6.72346410761244        2.01564882355371     
   6.74824420065634        6.70260515293330        6.04294518372850     
   6.77519146962998        6.70905579131334        2.23245817163663     
   2.84432582854515        6.76309551786745        5.87041925065456     
   2.84496370664788        2.75575067834378        1.93094914077961     
   6.76119576260424        2.67433310426760        6.08004121605172     
   6.85035852554927        2.75357640820892        2.08587161590430     
   2.77371901085383        2.76283004890364        5.87547893792700     
   2.46598390582125        6.85918741935168        3.86840690948490     
   6.48527172863867        6.97678029220740        7.98583171455803     
   6.88318539356967        6.48607968415719        4.10601268818342     
   3.03352845929551        6.88199083182450        7.82549624329487     
   4.77891197147281        6.71648247002739        2.56833810978846     
  0.849064009295388        6.99748126272525        6.17334671981795     
  0.826606901749620        6.80741561794959        1.71874153411832     
   4.82304915029783        6.38672738766592        5.84883017406939     
   6.60305953170768        2.96902578268886        4.12060204426714     
   2.63743325692085        2.66600845519283        7.78888109468311     
   3.01968081505077        2.89255910769201        3.93525203846495     
   7.25475811403718        2.56617663740618        7.95662657151199     
  0.939573043676052        2.62604945104240        2.35733411916358     
   4.76306170854358        2.93664946989079        6.14103737232834     
   4.89910711833155        2.79750396390988        1.85129553020556     
  0.717227954117822        2.36113086325201        5.41748081283511     
   6.58417713200981       0.771826742579600        2.16498910980038     
   3.25814168016647       0.763293294145849        5.92437652219711     
   6.60956073008725        4.70292278296255        1.93630999679081     
   2.53792229189287        4.71587588823124        5.86426778077426     
   2.84516513500836        4.80292650187332        1.89300382349388     
   6.91720685236645        4.57644015963389        6.28345853269734     
   6.62491919436084       0.731042783132431        5.91951558637199     
   2.89963022622500       0.778693655916274        1.75960828015731     
==================================================
     Total energy (eV)
--------------------------------------------------
  -277.176057247510     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.12989522900470      -0.481500093658219       0.467024336074479     
 -0.367630564113339      -9.150843012050050E-002  4.080149182486966E-002
  0.520691047233748      -0.192291384265857      -0.215876677962484     
 -0.374948317863895       0.238668698177445      -0.313943493357037     
 -0.994967823516451      -0.225893036041223       0.360943317080648     
  0.380588281452166      -0.289905207899926       0.699376529305044     
 -6.578820485743558E-003  -1.69121798820962       -1.25082002645941     
 -0.443108039263944        1.26963431144265       0.743507314162640     
  -1.55767596889161        1.52366069450145      -0.228930902097818     
  0.416495318183474      -0.324029765895635       0.809452593934766     
 -0.942983788596194       0.295346156122697       -1.60326607483100     
 -0.277087677152196       0.300748845538880       0.348734320293022     
  0.864178604743024       5.926116060034233E-002  0.273612522742088     
 -0.425289576641995       0.268428531373309       -1.52468490327595     
 -0.834803980922841      -0.695342218295642       0.749931879312484     
  0.415210018056433       -1.27287879855569      -0.394918748029125     
  0.190197548011994      -0.152492408221320        1.54103916865238     
  0.444056453346811       -1.26959029999827       0.923933142351023     
  0.879038147450577      -0.226089368872492       0.788448804127139     
  0.294461967396150      -0.939573075657511       0.530928894420190     
  0.446011778936588       4.860515332057643E-002 -0.610604018455488     
  0.414920194895059      -0.298347222389096      -0.579517431952111     
  0.537229297723311      -0.375818574633948       5.044057382360644E-002
 -0.668541779778530       0.286585075514150      -0.432724346776333     
 -0.353272910635884      -0.208408896443204      -0.876145371673996     
 -0.596148638926307       0.700348587908990      -0.139524975254812     
  0.145500421482195      -6.328894244274592E-002 -0.234281864567383     
 -0.182265934663790      -3.127730693448066E-002  0.660895131597283     
 -0.533155041573450       0.950788382760611       -1.07186733417980     
  0.129619625252555       0.225366399388245       0.333275118456388     
 -0.913472629049240      -5.447595211699999E-002 -0.418704751273225     
   2.41289140402193        1.86601039299462        1.92991899797758     
  0.596618552340048      -0.462795162980526       0.407774665841166     
  -1.05593749760127      -0.160664396089196       -1.32132377753820     
  0.843766215388401       0.690822152243796      -0.133985690112238     
 -0.107960079281821        1.06159483437717       9.867898853429390E-002
 -0.256406449117767      -0.967713345010194       3.519949443774952E-002
  0.411547994555096        1.41147417635886       0.117844041211430     
 -0.712119932553583      -0.465713036293287      -0.941102473573149     
  0.133255811664940      -0.255829317985904       0.376108889741061     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -21.3829573403712       -21.4146658146197        17.2590734989446     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.78565838358077       -13.8272481616278       -15.3766688498924     
**************************************************
     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
--------------------------------------------------
  1.662649477285875E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.86346033522425      -8.844807145118642E-002  0.220331929238053     
 -6.381859446546059E-012   7.96879638165714       0.215450625546859     
  8.964302948006079E-013  3.995352912158573E-012   7.78907632093425     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.48344929147576       0.916171934723266        3.71069233752362     
   1.03762580408362       0.726865851725574        7.70783364189167     
   4.77903297296643        4.68228015499471        4.03134389214868     
  0.932784270890044        4.81113957811935        7.82863849432817     
   1.08185652466589        4.72683712258874        3.85700538656944     
   4.73684926537892        4.81272679457035        7.75766863721351     
  0.692004181382348       0.796008198510322        3.89971547188738     
   4.84384089660551       0.622197697166578        7.71652995811175     
   2.94830746590717        6.71813272499581        2.01711265314597     
   6.77109318399048        6.68793438899746        6.04560323599305     
   6.76382566237847        6.71168349204713        2.23196715006357     
   2.83947492492106        6.75229419508868        5.87269755138255     
   2.83387631956446        2.74869673686965        1.94528102748531     
   6.77051028263313        2.69478991606692        6.09621660592370     
   6.84267820362792        2.77086521322163        2.08230108342080     
   2.76879260485790        2.77848819938921        5.90538562702357     
   2.44359324052666        6.85654239850522        3.87720559689158     
   6.51367282276104        6.96180630497090        7.99997660662170     
   6.95475629588389        6.44995051125919        4.08433853269373     
   3.00212081039756        6.89009538734019        7.84253877512402     
   4.73669223243941        6.73636630795700        2.59178640603429     
  0.813345014136598        7.00345697480183        6.16219921588826     
  0.825925473421428        6.75949671451683        1.71233801875977     
   4.84297099809801        6.36573210312187        5.87678243043499     
   6.58889614703445        2.97662737144095        4.06153360107786     
   2.63944141242750        2.63122192301554        7.84036875473213     
   3.03729886834670        2.92482923874704        3.92299170175309     
   7.24254038783651        2.57114324810367        7.94627858574333     
  0.917806607764744        2.64887640464150        2.37506183589237     
   4.77638124572489        2.96212247009800        6.12185531043727     
   4.89685419479149        2.77336233565112        1.82263783005890     
  0.712064697854678        2.35647296571268        5.41453887161311     
   6.64110591947457       0.803014222999207        2.17873748595418     
   3.27632910772191       0.755488895462481        5.90943458689722     
   6.58578622260363        4.68533965586381        1.94808197401073     
   2.56246981745905        4.67895382148350        5.82514046628782     
   2.87817672345983        4.80253659953283        1.91301770057871     
   6.94562721774337        4.61976902013638        6.28121720598937     
   6.58680881239380       0.750653093229758        5.89167678217909     
   2.93149330726606       0.739299057552089        1.81046091202588     
==================================================
     Total energy (eV)
--------------------------------------------------
  -277.021609394993     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.36645386698629      -0.251410291938475       0.636206940686633     
 -0.448323182094954      -0.160270063575403       0.172979063583548     
  0.546574315419131      -0.174498337600745      -0.208651291028289     
 -0.335948970649528       0.328722593845449      -4.163089299871733E-002
  -1.07413792693706      -0.140802404874127       6.075373366347558E-002
  0.352329121819945      -0.350251375730575       0.841225583332575     
 -9.895113354825828E-002  -1.68256376353773       -1.50617989571792     
 -0.197844990857236        1.23309630372022       0.552296175484582     
  -2.51041624414898        1.27355812083490       6.765336524197797E-002
 -0.214452715817237       5.484423167225801E-002  0.602105487191145     
 -0.509983273363185       0.161500513609905       -1.51226902847052     
 -7.949574630628359E-002  0.306078566677424       0.304616133145636     
  0.914127551148447       0.154953110035362       0.487822757060749     
 -0.771554830407358      -1.791007563763411E-002  -2.25977401489222     
 -0.763428742440152      -0.921510111093445       0.984972549625385     
  0.870824718815765       -1.98166607139635      -0.966430036041877     
  0.335101838171194      -0.277701847349470        1.43874635184839     
  0.138521934819004      -0.986762775298157       0.967656064854052     
  0.509235764699238      -8.222692794332886E-002  0.987421010393191     
  0.374290212441961       -1.02645860450736       0.257312643978519     
   1.46969488802883      -1.343197779751089E-002 -0.504552956788138     
  0.871021210975137      -0.320233756999774      -0.469087227731121     
  0.503467112690324      -0.294001481929520      -5.629952675169765E-002
 -0.583303951890131       0.384918654745116      -0.543753274513928     
 -0.236545913885795      -0.185056246277186      -1.869196849574261E-002
 -0.544499819732203       0.740977554454216      -0.644926320489111     
  1.439040935049250E-002 -0.328157041747043       9.255012964153507E-002
 -3.839836633858067E-004 -6.213707377933141E-003  0.740565031048880     
 -0.257752635460456       0.840162247038696       -1.18742180272336     
 -0.145051988606447       0.171320898584519       0.443985650777636     
 -0.929097016924716      -0.119144626505111      -0.467139215978442     
   2.48987004587463        2.09538128423177        2.12405600553731     
  0.387676998815969      -0.973157236498413       0.327607560042353     
  -1.29487398370047       0.137462618921332       -1.14801877721827     
  0.737394923625840        1.23694143770748      -0.356144879726964     
 -0.232232127365846        1.58774880389806       0.516422308946119     
 -0.292577862551421       -1.15369164562072      -0.141571078170727     
  0.447696497155830       0.937603647576550       0.105627892196723     
 -0.610657907081962      -0.609795495201737      -0.809992995808872     
 -0.198574911088228       0.410743252744834       0.127385283790992     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -20.7336799400855       -20.2414947333547        18.3466025608025     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.92187724332230       -13.4674566425265       -11.1249209916230     
**************************************************
     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
--------------------------------------------------
  1.689378254204965E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.86142889296802      -4.650165973982252E-002 -2.053303626918232E-002
 -6.477802436693637E-012   7.88669419638128       9.645959137722601E-002
  6.112552784318497E-013  4.226537775875121E-012   7.93922520283684     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.35057576199319       0.940919116462853        4.01917588849151     
  0.240725239183661        1.30828293891513       6.386169296120825E-002
   4.34802048376796        5.01190527931491        4.15989740809409     
  0.162072914778827        5.21680985703753        7.90550605418114     
  0.129896833142999        5.02630276173880        4.07730745863326     
   4.04631222834464        5.12200567571299       0.281369914337630     
  0.318323589958554        1.18308439539598        4.09718830020368     
   4.32069086421737        1.12317052299915        7.79809418001598     
   2.34551940813078        6.95024837374718        2.06990662354871     
   6.32445787803468        6.94170338010597        5.97465158615209     
   6.25938637004703        6.87172135058675        1.95670062289665     
   2.26684196841415        6.93842598180503        5.93873178545669     
   2.22013281889692        3.06307693685843        2.05125720658390     
   6.25340582406962        3.05914109304008        6.00974176247934     
   6.08198727680262        3.02070822317741        1.99387551993304     
   2.36208199422437        3.12972759459268        5.93315251761808     
   2.41296765918886        7.16330368381079        4.06861325440276     
   6.43422544179045        7.25515626749951        7.94670244957873     
   6.30364782479673        6.63427005228644        3.95296104251312     
   2.27032484233305        6.57154354544204        8.00984259598393     
   4.24070744004592        7.15151327419454        1.85917813230322     
  0.348335806862717        6.67242637117622        5.78401442800116     
  0.365653979858760        6.55638148734125        2.11484927727491     
   4.33752334865255        7.05590696947817        6.17254123532842     
   6.14421648194356        3.11666503608805        4.03119954587648     
   2.74748674194086        3.31894939975011       4.081555157649367E-002
   1.93625831099033        2.86410156385039        4.03689059029221     
   6.19112439014184        2.86846864242632       4.633666109773475E-002
  0.269328173349402        3.24215056229233        1.66810454701577     
   4.22533775343665        2.68719677365278        5.79634955084081     
   4.21984128469785        2.87686565638525        2.12099416767428     
  0.322051025980154        3.30849475934523        6.25586961056763     
   6.43086599723395       0.974695111955281        2.28039026382094     
   1.87588734598759        1.01310106688737        6.07209854032828     
   6.06873596579385        4.89123411143408        1.80477830398923     
   2.58844769795643        5.08193797509957        5.79130062660070     
   2.64535205318634        4.94498233327360        2.23738429918159     
   5.92158227197885        4.94349882758324        6.18147188314454     
   6.39961953518679       0.976286592504866        6.00434614492587     
   2.09698693384937        1.08558725456851        1.69744318401218     
==================================================
     Total energy (eV)
--------------------------------------------------
  -277.095016742238     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.199738336892953       0.176691742810104      -0.412631964913863     
  0.369615508950115      -0.331178279818095      -0.103539848514358     
 -7.426188436930158E-003 -0.112693584213292      -0.481129022350817     
  0.358519590792090      -0.680156325000699       0.585260004463247     
   1.05771796617563      -0.958450592363466      -0.818834694096427     
   1.96998243177655       0.223663860424277       -1.28551207707722     
 -0.366017320705356      -0.877809659632758      -0.249382371760647     
 -0.505484183851089      -0.270475301369130       0.394522067057072     
  -1.72473080748541      -1.349224480653376E-002 -0.646552566817740     
  -1.82469038594027      -0.286283467523843       0.550669807545096     
  9.409577585663434E-002   1.10852501411736       0.883159355528376     
  0.950145943162690        1.26174479680384        2.43065547158631     
  0.566824090250316      -0.314531965201429       -1.16891142746246     
  -1.25734450622052       -1.10926739066286       0.184431990432984     
   2.40413612916146       -1.26920427477336       0.109540170794257     
  -1.53252309833728       -1.01718669493620        1.64230112215062     
  0.284309002424466       0.426484864678944       -1.35408533020950     
  1.928575973314259E-002 -0.767690475635981       0.724824635347120     
  -1.21809705800845       0.534372267197708       0.277414496242243     
 -0.986305132378383        1.15437372552489      -0.345652818871010     
  0.994557059892807       0.296508095008430       0.391339424615800     
  0.366646021619290       5.997519751104825E-002  0.390300340925904     
  0.377888848359454       0.495306239425990      -2.512628556651200E-002
 -0.656586115744441       0.692229917108453      -0.511814463791725     
  0.759346714669469       0.223931522094448      -0.333006879324653     
  -1.71638688835905       -1.52179296041242      -0.642390217796331     
  0.537324377034357       0.592583115841052      -0.731637409993353     
 -0.820433523836923      -0.346676437686389      -0.262536081531238     
  0.658572137117217       0.117264831085529       0.913290067584863     
  0.580822417426467       0.186969192026838      -0.218201755860693     
 -0.848484020588599      -0.814866059552713       0.687409945559125     
  0.765692095072858       0.204485044115628      -0.441852181163553     
 -0.280243811364860       0.274038233552646      -0.463343113377243     
  0.819205855283767       0.467720144177268       0.311787078411562     
 -0.368837199539788        1.40332727436150       2.190328803431343E-002
 -0.179798213125882       -1.62562218721117      -0.217126367258330     
 -0.591644002783829       0.668105389702273       0.899885861691404     
  0.401760202383085       0.538414713973916      -1.009092935408351E-002
  0.318853472128162        1.44976497865086       -1.16998477519347     
  2.231270885049795E-002 -0.229047692775017       0.498570137466027     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -4.54070338280648       -11.7145940975327       -32.1375685968544     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.62212707692714       -1.98966554761053        1.99930934434483     
**************************************************
     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
--------------------------------------------------
  1.689378254204965E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.87094293381787      -6.424256599108438E-002 -5.266921133133418E-003
 -5.743933431993820E-012   7.83742136484060      -0.135162496320758     
  1.057483722279791E-012  4.258400879851385E-012   7.79960803083667     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.35305350428577        1.28233172821351        3.93862402796868     
   7.64438786949532        1.25056491265206       0.262059015303227     
   3.69375360265306        5.27079545156702        4.02966008153530     
   7.53273713467084        5.39299395774277       8.038272606768408E-002
   7.55443307229114        5.40626799484372        4.24529425969584     
   3.58682583615399        4.97036767702910       0.199628659271645     
   7.15229074164612        1.25042918266541        4.24975710154571     
   3.74319478566248        1.43798193716918       0.297584747261949     
   1.51922585911868        7.31181142210274        2.15779189987977     
   5.29991146844483        7.15092900699480        6.09427614060504     
   5.52772387642313        7.15398128046356        2.19650918246955     
   1.53503875085664        7.16650453825069        6.01381491133927     
   1.62144826204729        3.43155973559915        2.24759686140716     
   5.51611929247294        3.16211855268425        6.14756233004449     
   5.64839960208672        3.23719316622251        2.22800871046586     
   1.52066173002929        3.30810851716198        6.09667386178461     
   1.56628719889226        7.20674814046476        4.02730004920390     
   5.75073352119261        7.27020418993307       0.312903142209653     
   5.44354626053689        6.94684341321346        4.13396178489345     
   1.25373104280000        7.10106537263410       0.126963530352254     
   3.54381292635463        6.91353001270609        2.02274810195736     
   7.42040492256050        7.42022051721900        6.08201070009015     
   7.47938031658725        7.60099087429793        2.34157773848241     
   3.41414978818430        6.96282498740732        6.07579823611750     
   5.81028073113010        3.57760098580587        4.18215445583919     
   1.58536334240748        3.48689496458152       0.243427637572274     
   1.57727567315800        3.06819096935115        4.09001164392293     
   5.42774219397864        2.91458378036530       0.251486180942589     
   7.57760415638928        2.94728898386613        2.20521402740363     
   3.54155178888968        3.36517346671448        5.78299563501949     
   3.57545178416656        3.35535855472895        2.44277472115115     
   7.45562269539058        2.87365690938554        6.27812582165995     
   5.31155462421489        1.26163096308565        2.49437072179520     
   1.52643365358995        1.38350929793043        6.17389503857000     
   5.63850414946264        5.17627567629680        1.99426919304202     
   1.22232666585779        5.24675294079797        5.99617979780055     
   1.20960396079215        5.34008250139170        2.41763198488080     
   5.60220579644274        5.08250547729370        6.45159773308853     
   5.11954981309149        1.25471708083202        6.01106820538555     
   2.06599262599344        1.37119350317920        1.81881533342971     
==================================================
     Total energy (eV)
--------------------------------------------------
  -276.638756837099     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.126088150180369       0.375285609275612        1.22238261036708     
 -3.996524177418160E-002  4.931335602341912E-002  0.433284168261500     
 -0.493109858738224      -0.614820233941648       0.238816885739470     
 -0.838282189209395       -1.07472365804560        1.03081208837154     
  -1.31268809094599      -0.405220208957809      -0.663963594939260     
  0.324289456982099        1.02391793826754       0.198350876550397     
  0.802055258631087       0.769008929838282       0.901531796259110     
 -0.944912172172744       -1.63351510042174      -0.503956927966876     
   1.04944143802663      -0.796628520478604       -2.38102705350724     
   3.09592574468711      -0.349334250043380       0.804242809253179     
 -0.342832182985372       8.056107899456187E-002 -0.790707345392872     
 -0.993481176071586        2.25292476421061       6.041006873471936E-002
 -0.857390422964092       -1.49771245989317       -1.24379209548709     
 -7.633702570762811E-002  0.904922817271788       -1.44169398310912     
 -0.589672819340122       0.257006117430647       0.440307938962350     
  0.668676316925998      -0.934565499766398       -1.03828789107533     
  0.633584870026163       0.710637667584172        1.55578058088537     
 -0.686904637923004       0.544210312594509       -1.26127308264388     
 -8.305907442256259E-003  4.730788275591034E-002  0.429802990730713     
   1.24918714594820       0.381854889712215        1.39996664616415     
 -0.465738804893985      -7.785070792864500E-002 -8.288632197654444E-005
 -0.949006191117229      -0.693991814269615      -0.973596125340969     
  0.170811243453610      -0.793967601557862      -0.550998481295051     
  0.239870805575133      -0.630268504096832       0.394556475003718     
 -0.239815525555408      -0.470404175551290       0.126126669413981     
  0.534192802723754       0.436566610138050       0.348080980806359     
 -0.635100375327941       4.081279003345786E-002   1.21358930206047     
  0.534951019878923       0.926420215561864        1.08882411540452     
 -0.518610709573456      -1.006253912093837E-002 -0.349371787569467     
 -0.341302682608620       0.482219156105726       0.907092323286016     
  0.953946427098066       0.794346974634792      -0.763624283106543     
 -0.497584454143614       0.917218080042634      -0.291034020180271     
 -0.118803043750593       0.585304969214820      -1.476999554922742E-002
   1.16106651534385       -1.18929946407700       0.185101015668088     
  0.428812456607441      -0.167551954195466      -0.194035891395667     
  0.630667324215649      -0.400453941789272      -7.167471187294967E-002
  0.357091258549757      -0.442646947479440      -0.721566372409029     
 -0.192900981964243        1.01757469316839      -0.537031535571046     
  0.188074962890891      -0.358705842439092      -0.777753485934553     
  -1.99931798822829      -6.270946078881715E-002   1.59476857330925     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   18.5268160545367        14.3669855067185        46.5201193409128     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   20.0561955018170        10.8541314727529       -2.96121375155026     
**************************************************
     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
--------------------------------------------------
  1.689378254204965E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.89530997361915       0.337577355582696      -1.643263372167391E-002
 -5.570850764939669E-012   7.80743279164188      -4.852197867835265E-003
  1.057250997661460E-012  4.305584376096621E-012   7.91415063320154     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.74860067211299        1.52894716473836        4.47259668958826     
   7.33633488853934        1.68613143208682       0.327019536727329     
   3.23772139580530        5.35701256928125        4.28397284207953     
   7.50646886800330        5.28984413672055       0.392377172587089     
   7.35107017899154        5.54832168234012        4.16653565321294     
   3.64724232483377        5.58694309064007       0.258761762899242     
   7.56972156406480        1.69034565058152        4.20929825418488     
   3.61873503928804        1.32616666784599       0.384126609027281     
   1.47091256014912        7.39869799920121        2.30074957772394     
   5.61606936661577        7.50371712062891        6.33575378323322     
   5.48427263842017        7.42307104519836        2.39225047817878     
   1.54312241589021        7.52072840091351        6.28533934947000     
   1.48035322266631        3.36849006446410        2.29742231413755     
   5.44972763592589        3.68876674417587        6.24386020022296     
   5.43468551188900        3.59428354171827        2.28995542882681     
   1.60997083623467        3.46850967955212        6.33399136737870     
   1.88872001805750        7.67952050896637        4.17192903216433     
   5.65970433505613        7.79854986572054       0.369579825447973     
   5.57504931226386        7.24382178540528        4.28661503941500     
   1.49424427523681        7.41122514449585       0.333968976350198     
   3.55432545533733        7.23655929387106        2.36272361948781     
   7.59499138299751        7.90534014942167        6.14239679811647     
   7.45159864205368        7.64270937340581        2.38377004239451     
   3.62624756555734        7.29319578914113        6.25483806574605     
   5.62804737036627        3.44113811717763        4.28727584577012     
   1.74184580966870        3.67591588515213       0.332124252039029     
   1.19068818740313        3.26011489554041        4.34032200397752     
   5.17064977413550        3.40003049725438       0.278404091924623     
   7.38186681792727        3.47001800105109        2.05695838402862     
   3.55082667966439        3.70174780650670        5.95903478100591     
   3.48064396648986        3.86098224183178        2.52500271258006     
   7.50656537580577        3.52104304227067        6.60140666877293     
   5.16251430819769        1.69235594729011        2.39698438473183     
   1.98854445716336        1.58569638059665        6.52621639481922     
   5.70735664366669        5.60039950763041        2.10753479052473     
   1.19487793660095        5.39893513331998        6.12357662292266     
   1.21542895325190        5.32765989788763        2.42560647041920     
   5.72980331929394        5.65684641399553        6.44708564084428     
   5.55777738139960        1.72207654412741        6.21960808180183     
   1.27524994318484        1.39191731746511        1.96484097181707     
==================================================
     Total energy (eV)
--------------------------------------------------
  -276.558219780603     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.369381473905925       5.718421466982238E-002 -0.210381244310394     
  0.147578301050377      -2.383017134832632E-003 -0.309227671053779     
 -9.645136561861421E-002   1.54275121873983       3.761925468731778E-003
  0.140808025282783        1.45667587314854      -0.474681359162783     
  0.392551816685498      -0.335204407121306       0.611313983156301     
 -0.534446639650202      -0.575705922818551       0.415757985430541     
 -0.674802884770099       0.360450355256908       0.159054773133910     
 -0.317616223389294       0.891421478712990       0.285616888195341     
   1.10892597725114       -2.41799653011132      -6.138258746772057E-002
 -0.201371633040345        1.80235072388473       -1.18547119097735     
  0.331034810962698        2.54144705436718       -1.26997010734991     
   1.76757705859346       -1.99251740413928      -0.440995017309158     
  0.629544245651170       0.324535136183649       0.201147171109605     
   1.83367112625671       -1.17199256928918       0.600767450276264     
 -0.812149411359665       0.140920792959028       0.192412799332328     
  -1.41718793106398       0.118691505167194      -0.729150668125054     
  -1.14007942442445      -0.170557190350112        1.57270288767981     
 -0.567429773227833       -1.17360456303192       0.277716165541066     
 -0.395109115496505       0.353271868887023       0.977824658415743     
  0.328510562113244       -1.17745674496849      -0.614667138434985     
 -0.699351330647643      -0.118995524148188      -0.966156380858389     
  -1.32459687928821       0.103249792094213      -0.149601840293096     
 -0.385431463021790       0.419808209445039       0.410431534646043     
 -0.300918396613414      -0.143491266117595       0.519322968493470     
  0.507240792517353        1.16428972376850      -0.371479262750591     
  0.640970104411149       8.503189148450410E-002  0.576832965819868     
  0.680690772406720       1.413844300817085E-002 -0.490395084646416     
  1.662160476808428E-002  0.782658439959476       0.523775489512528     
  6.567341819933710E-003  0.134450899748215       0.288739348349017     
 -0.819415983628632       0.168003559854050       0.368933291773299     
 -0.202883336441963      -0.930845634321263      -0.576171224662023     
  5.986977617428622E-002 -8.670750833758050E-003 -0.488310358334812     
  0.235594818051065       -1.26693970482788       0.208511809742672     
 -0.479982407558461      -0.103342506793781      -0.637377271822335     
 -0.131962787455634       -1.86022210574194      -0.185462342433432     
  0.690633979698325       0.721142842640375      -0.192787027486315     
  0.472972655726446       0.383426487017452       0.410672795920820     
  0.162442778274274       -1.93021936633093       0.290064697104450     
 -0.717184733023355      -0.650500648000499      -0.326881988785711     
   1.43508478141364        2.47292058498194       0.785181931338089     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -10.1758860622067        31.8817401045192       -12.0334229893308     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -33.6906109511963        3.83711419064412        4.05622213539633     
**************************************************
     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
--------------------------------------------------
  1.689378254204965E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.88907334530845       0.328007536551129      -2.476158450590660E-002
 -5.565598455851761E-012   7.79743568796553      -1.251465294505554E-002
  1.057759591878455E-012  4.302578996369775E-012   7.90949764357440     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.75120843672947        1.50174693692127        4.45838769885743     
   7.32464390079805        1.67993716243994       0.310459712097960     
   3.23097674021204        5.35873465048813        4.26659060513812     
   7.49364244666074        5.28852053623171       0.364553434681602     
   7.35988467382335        5.53741897785884        4.16169319668370     
   3.64914812501089        5.56772979784963       0.250154866798928     
   7.55899205047370        1.68029458772426        4.18316915431540     
   3.62238233171952        1.30736500057491       0.385764491205844     
   1.46663701452861        7.40459001388624        2.29546304701066     
   5.58942086402042        7.49652778617727        6.33590350527800     
   5.47376367716206        7.40090929470095        2.37743688879948     
   1.55648040209384        7.50839073483671        6.28729895255058     
   1.48841859729812        3.39176359580877        2.28613170600480     
   5.44240903324140        3.68091543600838        6.24252545118125     
   5.44231436159915        3.57195189696349        2.28230275362329     
   1.60976872978108        3.46053252729025        6.33117084876827     
   1.85931282476797        7.71779391539600        4.14283712826906     
   5.63473116990213        7.76229612506206       0.353172404717188     
   5.53812746314792        7.23378294879519        4.29166645722518     
   1.47109250592764        7.43408229733264       0.296283270722979     
   3.52691710684143        7.21491191442830        2.32484519702610     
   7.57306560421793        7.90482275633683        6.13090271027249     
   7.44459530561031        7.62031641842765        2.36979342460560     
   3.62430584333916        7.30312169580243        6.27315777838302     
   5.62036175626637        3.36018380590344        4.28049453100442     
   1.74023076015895        3.70530908485003       0.310591370743531     
   1.16893350031303        3.23315406169442        4.31452467579246     
   5.18602134724222        3.41873162587600       0.265493746598528     
   7.35329165162357        3.46072393876586        2.07450341578939     
   3.53571770759793        3.71019069870182        5.92711169608563     
   3.51153406954328        3.85771979670837        2.55927009105513     
   7.52651047790044        3.48705134140833        6.56497894162611     
   5.14827129220879        1.68123380254942        2.42878938858246     
   1.96908042469456        1.58600112889471        6.48011349235904     
   5.74494699734237        5.53767220904633        2.13340220743083     
   1.19189974662548        5.41746904352958        6.11878112235857     
   1.21476398355254        5.35390768426550        2.39996133783586     
   5.74148226673334        5.63135044257340        6.44576489335904     
   5.58526883024554        1.72780788703330        6.26031910851745     
   1.27224629195855        1.39763268880617        1.97575348411300     
==================================================
     Total energy (eV)
--------------------------------------------------
  -276.527817295268     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.349071155067471       0.248014242471087      -9.280596374277672E-002
  0.191819538044393      -7.162017136523018E-002 -0.229656299757715     
 -9.314611987623642E-002   1.65284011439668       7.716830262486202E-002
  0.164676681297810        1.35861996443439      -0.353490765009448     
  0.261310759038086      -0.268730631482705       0.598124443641066     
 -0.534618335496867      -0.553260757176554       0.471438845143330     
 -0.695116309565161       0.281190455422240       0.299669765889942     
 -0.486522373749644        1.02828527784559       0.247833856127865     
   1.14479188282509       -2.60220226615448      -0.478308461793314     
  0.415050768663155        1.43720520054405       -1.58454997518962     
  0.389497636548722        1.93375723736097      -0.997559437824328     
  0.809182990003132       -1.85233924442532      -0.908410800326220     
  0.378501049966943      -3.911074891418653E-002  0.371302547656593     
   1.81311141795565       -1.25631939420137       3.169404955512432E-002
  -1.00354379417457       0.195613765260338       0.507042418713993     
  -1.52230237275912       0.357179501860399       -1.27809783546678     
 -0.911295137691905      -0.409752191740748        1.86770543048343     
 -0.412385801278902       -1.07466951109332       0.672093990256139     
 -0.372048784385937       0.288381999415623       0.709237993690933     
  0.313590098140958       -1.16891847957570       4.411678857584816E-003
 -0.437435650669919      -0.134517925895208      -0.929174359899962     
 -0.859640387805729      -1.934419229384410E-002 -0.160963037020648     
 -0.607984545420771       0.443898691553448       0.372499960606507     
 -0.479208312530959      -0.249614993204758       0.419409237787577     
  0.492853130482789        1.42266371438865      -0.222684965375412     
  0.727828685215303      -8.159130625274454E-003  0.871184006006794     
  0.886116597182871       0.383939627805025      -0.323322250093964     
 -0.159329283262347       0.648750325398195       0.841878638714041     
  0.768710940752778       2.274831499744445E-002 -1.142793533849291E-002
 -0.498622856858248       7.026712795893025E-002  0.562030079761141     
 -0.666752486398828      -0.985049198812338      -0.915618892627080     
 -0.153688832239248       0.174824898034968      -0.313107841971148     
  0.233282591900762       -1.56286053553117      -0.229146150300060     
 -0.146470744256189      -0.149409090245941      -0.340523166416044     
 -0.356785197391755      -0.759402539311565      -0.140597773450792     
  0.789867709848322       0.526237897538283      -0.234616433609912     
  0.567020016699294       0.153712815386128       0.491594041563619     
  8.786889520715805E-003  -1.44956031053948       0.160519157145640     
  -1.01342271881289      -0.801802123021292      -0.371251980146666     
   1.40376457229952        2.79040498332041       0.546292129626775     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -5.91166939196993        35.6376056857748       -5.28774199436195     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -34.1503201185537        5.05821516505896        2.99639708293968     
**************************************************
     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
--------------------------------------------------
  1.689378254204965E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.87744238967946      -0.452789026198861      -0.118937558194126     
 -6.001909579316779E-012   7.97441869739744       6.930871187958140E-002
  1.021962715412237E-012  4.354535421582435E-012   7.92967118659601     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.38275614028019        1.75643124308142        4.29357343308745     
   7.53434232620948       0.979340804373334       0.356797505492641     
   3.82383782104947        5.24655909938140        4.43565589499834     
   7.50840999035636        5.07022249098850       0.384742222966170     
   7.55610911077147        5.12701760819533        4.32042384114978     
   3.55944506681721        5.31026795535401       0.499592132098945     
   7.58331162158611        1.04426556364543        4.36608026047027     
   3.54587709869367        1.44362072759858       0.274216681896474     
   1.61986171614879        7.33643763479550        2.43555585266002     
   5.55873241881840        7.31581353198897        6.27587838744414     
   5.50628255965721        7.37795936479612        2.32785341741711     
   1.64904042083854        7.23151678533426        6.43911847508686     
   1.54723524803281        3.41062082416803        2.40212188012866     
   5.52901496140021        3.21902138152655        6.27903705941175     
   5.45205040175979        3.25035112354222        2.24536750114626     
   1.57036071938049        3.40593676528653        6.41859544676349     
   1.69195487642832        6.79550917367408        4.49324471807198     
   5.82849080506140        6.99096108950753       0.238504198875225     
   5.20322129684733        7.52089699512276        4.22333790587506     
   1.28222021682704        7.44164813305024       0.457224076814084     
   3.56723833864702        7.08864788998047        2.20069912818175     
   7.58082654861535        7.22831756368096        6.15166759788545     
   7.47715548281314        7.36480604246434        2.61694607378881     
   3.59995616025746        7.25248835578490        6.44879191843422     
   5.79184758935981        3.14813264785598        4.27802865354723     
   1.70413056021121        3.24675878993061       0.487321416054957     
   1.41131693055615        3.71664357547259        4.53529795574443     
   5.51843798123152        3.48670870019162       0.307480952136501     
   7.47653060079353        2.74328711060650        2.16018616084468     
   3.62708093540214        3.45699329089858        6.31383536426388     
   3.52141788921057        3.49152368707233        2.57770899351989     
   7.45552958074483        2.83663039404648        6.56498292936417     
   5.31547789301204        1.37094934208888        1.97951825181471     
   1.56636040252405        1.28833543518062        5.92213009342724     
   5.67427051066209        5.18692066724255        2.34140658113941     
   1.62515583510194        5.30307305090327        6.80802868711370     
   1.40898366239122        5.36487150641923        2.32689724872431     
   5.73626169818176        5.22559531031673        5.90188595854344     
   5.33029037376476        1.28768069999970        6.50794124153058     
   1.91418490675321        1.27167009544433        2.56598917074027     
==================================================
     Total energy (eV)
--------------------------------------------------
  -276.432648848062     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.21793601161162       -1.38300628455580       0.921775741195211     
 -2.351937703660635E-002  0.186326474726661      -0.212214242067039     
 -0.819063521588005       0.879487484849357      -0.536086026909656     
 -0.419817777761677      -0.231144909483300      -0.154440319796906     
 -0.387801279206720      -0.415550081922679      -0.560768156723306     
  0.361041810706624      -0.103406520393304      -0.184872793454144     
 -0.667796007741174       0.759038984815369      -0.514554019094467     
 -0.512467730382422      -0.440638919070676      -2.984095033743826E-003
 -0.264491298949537      -0.332851088640225       0.945495371752208     
  0.338076229740729       -1.37344304555845      -0.560844485209041     
  2.539314892194169E-002  -1.23015859517601      -0.659583326729719     
 -0.501642335454153        1.56656868109539       -1.51408509532814     
 -0.590070021641468       8.288951349428303E-002  0.767828791659040     
   1.68325088091369       0.366837507920825      -5.889622753197099E-003
   1.92602751371957       0.192787021554973        1.35783050753735     
 -0.481941241981971      -0.629144058650645       0.330497504398440     
  0.775290726214862        1.13593781180461      -0.261122532300509     
 -0.419140729814113       0.295125420784786       0.748564007164386     
  0.357885352350768       0.302106548886486        1.64479079256908     
  0.693314512613647       0.656098306940523       0.548936920620612     
 -4.633397152697853E-002 -5.614716371903104E-002 -0.518951498902728     
 -0.939224552388041      -0.499831271994248      -0.289801905844229     
  0.125377849727703      -0.401715128869555      -0.375885761405413     
 -0.311395011724336      -0.413244243144482       0.767746197438837     
 -0.703830733207010      -0.547291393929757       3.748400679277782E-002
  0.518320406831656      -0.823607692297158      -0.466858325762084     
  0.264732138834714      -0.608455641250169       -1.27027022424443     
 -0.906323805605022       0.234501038739540      -0.349433720405900     
 -0.195545062608553       0.323791915572987       7.745620425966873E-002
  -1.26778059466787       4.030529667017575E-002 -0.352137039759653     
  0.387662155672967       0.398270590409796      -0.231589205038046     
  0.797108206441791       0.397611800380065      -0.493923593347918     
 -0.219344698182057       -1.66374865050178      -4.512683708190640E-002
   1.30634885111961       0.776713276612679        1.14874748266600     
  0.254085466861203       0.945538539760755       0.541754837756279     
 -0.374775607641190       0.529202118240039      -8.214541478947792E-004
 -0.303563443508856       0.276805786875932      -0.576049538011602     
 -0.126679635862577       0.366207929070914       0.991841637920806     
  8.588287497643129E-002 -0.323743429810830      -0.178619512985070     
 -0.634176450676915       0.765294326857015      -0.513082617936256     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -23.6709661580704       -55.8571431685469       -39.3080194463690     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   44.8498267867187       -1.05279842592652        11.6984303709377     
**************************************************
     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
--------------------------------------------------
  1.722142685314848E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.87335808805939      -0.457177695933685      -0.109532011138576     
 -6.010638223398614E-012   7.97251973062646       7.516762934107679E-002
  1.019485013610808E-012  4.357343141281725E-012   7.92894212000399     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.39725136929125        1.76197424646239        4.28436363305762     
   7.53061617476551       0.969497294899021       0.377677671179700     
   3.83116245521545        5.22656640061537        4.44410517830377     
   7.49787336377843        5.06687742698404       0.403575539946654     
   7.55720365845573        5.12132431554555        4.31976138234355     
   3.55322316485904        5.33212422986868       0.510323614749851     
   7.57497958098613        1.02911505207516        4.39065239000860     
   3.54816868736448        1.44544969158098       0.268607312681867     
   1.62122383420467        7.34999267947638        2.45351495933436     
   5.57874002883949        7.31149533949479        6.29717299223156     
   5.49315139199548        7.36374471561300        2.35685502834163     
   1.64932516170338        7.22211230372208        6.45288247757500     
   1.54633964384517        3.41767489475925        2.40410110784891     
   5.52968842783477        3.24237730747915        6.30269836262161     
   5.44384367533552        3.24758843701661        2.25265161692410     
   1.58018172188820        3.41524773921502        6.40581755672807     
   1.73177736049724        6.80188979959388        4.49419301309692     
   5.81984295381772        6.99857305131929       0.226764385427993     
   5.24106283632781        7.58530318123116        4.23346106296772     
   1.28650072527900        7.41687176251243       0.458589334323066     
   3.60273127511072        7.05321310514952        2.16174036690657     
   7.60117475427703        7.26245531898305        6.14788379779539     
   7.45895061409263        7.36590389615446        2.60675111594728     
   3.61420952011913        7.26190337296966        6.51267621435134     
   5.81541941008650        3.14234528965111        4.29352504744044     
   1.69610304041186        3.19690205118713       0.516434384793861     
   1.37393271860883        3.71169610706782        4.52429056440541     
   5.49214277518909        3.51211790390161       0.296356086657630     
   7.50150663277653        2.78055805015171        2.18653592021972     
   3.57080546069512        3.48294779856827        6.35745000542452     
   3.51591635543298        3.51436188902799        2.60896662617314     
   7.51132872275679        2.86344962041415        6.57740376159437     
   5.30788136311102        1.35765090279886        1.96392145563166     
   1.55133056076857        1.28506986447213        5.93032902563444     
   5.59489979248195        5.19314440668909        2.34703334068110     
   1.65991793815752        5.32029758783198        6.85307011039973     
   1.39364917131341        5.36839495466514        2.30094672555604     
   5.74214212287942        5.23971131838711        5.90529412841585     
   5.31305268812055        1.29710709489350        6.48809803146483     
   1.90750809435288        1.24624898961174        2.64550315186820     
==================================================
     Total energy (eV)
--------------------------------------------------
  -276.294310437930     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.34580208277261       -1.39687386816812        1.36882157145696     
  1.678887778728732E-002  0.264052218646218      -0.266276647358753     
 -0.821128944139465        1.04598337400372      -0.478826954744521     
 -0.358719890726456      -0.217648051632913      -0.159819792893796     
 -0.265114115663916      -0.352744325316307      -0.561315409528023     
  0.382442102569752      -0.313944560428100      -0.281008564662720     
 -0.635248508452316       0.960343434035756      -0.683334286539296     
 -0.525429962595731      -0.508947768226172      -0.136129605692717     
 -4.179074754056025E-002 -0.942158848795183       0.701702969251957     
 -6.322208842197889E-002  -1.12759394091397      -0.928987918436812     
  0.270477144497779       -1.08384078759140       -1.11945134088894     
 -4.915259412949832E-002   1.90715670297597       -1.59446233665371     
 -0.348264545243676       0.185954846643269        1.01008232058291     
   1.37072634057125      -3.569513271025702E-002 -0.377782289795957     
   1.94198655488622       0.175942393280636        1.38727072767081     
 -0.606091239454645      -0.628086698317770       0.767483247798081     
  0.563818746372077       0.896557111024603      -0.207544091394030     
 -0.183225643862503       0.116078037433024        1.18594397541885     
  9.941197957710232E-002  0.133780587942746        1.74670199511715     
  0.555099336191803       0.886772363770394       0.758941282422523     
 -0.777656076457302       0.403440093248002      -4.146349460876046E-002
  -1.18771070432118      -0.875781657868990      -0.128045133381099     
  0.340171636362733      -0.443589825886785      -0.247804927737470     
 -0.478523421000744      -0.430883961835822       0.576982802938981     
 -0.837317313904972      -0.430661990881053      -6.864296085760772E-002
  0.556382968864736      -0.742483356533638      -0.890423932327431     
  0.466150604915695      -0.490460152426326       -1.11731035163631     
 -0.748321432373833       0.120800811992073       9.998209928665142E-002
 -0.827882364216780       0.121756585489556      -0.100338459589248     
 -5.724115973221849E-002 -0.115431303917100      -0.573228692332708     
  0.347124755819583       0.184849829004403      -0.318168088246835     
 -0.193561693568782       0.348944078594451      -0.360229563301667     
 -8.580510540185478E-002  -1.34460402699092       4.947194713500476E-002
   1.56316465766221       0.979831299370558        1.03088496168787     
  0.597910632184492       0.958797119062094       0.597182956765083     
 -0.568031196163914       8.429923372225272E-002 -0.225859663301902     
 -0.212412928560962       0.327252103746640      -0.447559882784374     
 -6.177835537086947E-002  0.436737893936302       0.970528367761891     
  0.235806146538203      -8.969492561844575E-002 -8.270064833784277E-002
 -0.722451859539228        1.02944167679605      -0.856998488570739     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -20.2973507779103       -51.0941153508041       -31.7983228884990     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   46.3871467604936      -0.379472205740297        12.9918872360139     
**************************************************
     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
--------------------------------------------------
  1.722142685314848E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.86887713128118      -0.458545765997625      -9.724926231011706E-002
 -6.005191292430199E-012   7.96945062453329       7.925412908234146E-002
  1.018582297787880E-012  4.356344801745174E-012   7.92823635607582     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.41524727654586        1.76256708180397        4.28002621875318     
   7.52549794606592       0.962336096210335       0.399465934677651     
   3.83498944549970        5.20936126376828        4.45270891789802     
   7.48764879803017        5.06455800252428       0.423301402033676     
   7.55715234418478        5.11557244161661        4.31885531019894     
   3.54698082643473        5.35415135230553       0.521658084289533     
   7.56468886613780        1.02075944265431        4.41917163227438     
   3.54988382373959        1.44909376127021       0.266705755958636     
   1.62338839608891        7.36114500616058        2.47256513436379     
   5.59775429857421        7.30301456558780        6.31459465443428     
   5.48172411144089        7.34845253108279        2.38479687556501     
   1.64821701565933        7.21760055043659        6.46170555340428     
   1.54329583837588        3.42514919065812        2.40815669727009     
   5.53410592346816        3.26667747278165        6.32757162914841     
   5.43951652384825        3.24693632545153        2.26508194825887     
   1.58968507622576        3.42355418159639        6.39481840572245     
   1.78089151095093        6.82149442904534        4.49429639081483     
   5.80752471994707        7.01089423531619       0.238400244619312     
   5.28216961036999        7.65071115990745        4.25998596835983     
   1.30134987704684        7.40070472425328       0.468376932446506     
   3.62104887949403        7.02594513025631        2.11938108643356     
   7.60204542041314        7.28891030141157        6.14168723596888     
   7.44834591765762        7.36155770911457        2.59675663443637     
   3.62272765862207        7.26797828350893        6.58737343458854     
   5.82591428181651        3.13435672987678        4.30798710758102     
   1.69640021045851        3.13532466162295       0.532704882832829     
   1.34535244208735        3.70045554084207        4.49484852408332     
   5.45204906988985        3.54167172380494       0.293383899634852     
   7.51579724525622        2.82322831180599        2.21071067561244     
   3.51262092003693        3.50794180158494        6.39006926759144     
   3.50893613330157        3.54361947548975        2.63725004720478     
   7.56114645633894        2.90156453680228        6.58626825734754     
   5.29330733227042        1.33072029594367        1.94942619340580     
   1.55702522508395        1.29839992520479        5.95244378076215     
   5.52489074433893        5.21588030911164        2.36129491472174     
   1.68451831346783        5.33622943823024        6.89246389386361     
   1.37391015636451        5.37231514873483        2.26756491803852     
   5.74661191456639        5.26292280435716        5.92521560335577     
   5.29922049315139        1.30726382026973        6.47081522732305     
   1.88909139400578        1.23661756742311        2.71492792818406     
==================================================
     Total energy (eV)
--------------------------------------------------
  -276.174611324142     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.43869275164625       -1.35100231648418        1.63472490871488     
  4.363952118172242E-002  0.323001462219440      -0.293350834738253     
 -0.771317156025765        1.13992457245379      -0.381869238948007     
 -0.354625010071598      -0.167709508579655      -0.175478131208113     
 -0.148044600557053      -0.290419303889498      -0.498795533500164     
  0.396846415525727      -0.595690213205030      -0.452668998680880     
 -0.524546689395821        1.18126705640077      -0.876142339940419     
 -0.495508530824414      -0.626952461502814      -0.266651519788025     
  0.104659247686993       -1.30566975498343       0.410008580980318     
 -0.649287980811970      -0.818259474848593       -1.03428528377584     
  0.433576276594585      -0.972410704181417       -1.27727620005675     
  0.304352026485782        2.23109453654791       -1.41265654957135     
 -3.684502098736112E-003  0.229324172819736       0.968086454131733     
   1.11975722284752      -0.374608190506470      -0.756004336590807     
   1.88976491472822       0.144403363639059        1.33206089658117     
 -0.816435320391701      -0.765980154229908       0.956135722390329     
  0.305472262212623       0.631023087595397      -0.207802656872537     
  6.990044574259302E-002 -1.847266544922223E-002   1.34552429612254     
 -0.109103244830224      -9.828393441324350E-002   1.50220428234890     
  0.338676565027055        1.04282729877235       0.721563589805197     
  -1.22717000152578       0.989423316349170       0.580833082458656     
  -1.13776556840781       -1.10804547258257       8.877020308289682E-002
  0.454329894039065      -0.451199238649930      -4.630984233478672E-002
 -0.473038611645839      -0.469171292604625       0.301068936273189     
 -0.893101228727785      -0.280748572817280      -3.558611292684167E-002
  0.495875673470785      -0.529759155746087      -0.791670477971626     
  0.577537023370620      -0.368319717466070      -0.950020351792064     
 -0.565182847679893      -9.714820428345792E-003  0.414884322841059     
  -1.50004264197420      -2.297053525259036E-002 -0.269979701587709     
  0.914347752736535      -0.196088479556482      -0.746045422190518     
  0.389796703348018      -6.831668974407475E-002 -0.401052106026978     
 -0.867233045440179       0.284911851811714      -0.237854505969213     
  7.309943624692289E-002 -0.714486223050345       0.188704585636471     
   1.54866703652029        1.00975371047868       0.855706202019518     
  0.889884739063044       0.668814539302108       0.655943331256327     
 -0.717066405361038      -0.256868485948340      -0.316629604415248     
 -9.721637394268827E-002  0.329732555082336      -0.257464608489986     
 -1.613198170355993E-002  0.622574064749856       0.800885101429913     
  0.356604474416433      -0.116080985271305       1.594969747084416E-002
 -0.783898924519153        1.14500452133568       -1.08904736636612     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -15.3583026946553       -46.3506467172811       -27.3801596538818     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   46.3098820720067       -1.23296917420939        14.9715070628092     
**************************************************
     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
--------------------------------------------------
  1.722142685314848E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.86458077632988      -0.456727107211971      -8.369191651088741E-002
 -6.009716336436060E-012   7.96543120013059       8.478624279132391E-002
  1.017705355782978E-012  4.359966156286906E-012   7.92835192307884     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.43779393869730        1.76027830375142        4.28071120415060     
   7.52023408470723       0.959662769899745       0.421240590809113     
   3.83543286786780        5.19612661266672        4.46354292847516     
   7.47692683433506        5.06563926272895       0.444954942792387     
   7.55771375711578        5.11008966626578        4.31930889034875     
   3.54062271899567        5.37337096661476       0.533781909232785     
   7.55335784681511        1.01959244841955        4.44816451662699     
   3.55131828440110        1.45207366598106       0.268067288717706     
   1.62798042533994        7.36778026555602        2.49466519848371     
   5.61369885065574        7.29429044885197        6.33250334161542     
   5.47209645049415        7.33400781078287        2.41376399218385     
   1.64724292800780        7.21766263276202        6.46948487571731     
   1.54009845469680        3.43285087636940        2.41648501307058     
   5.54169520490106        3.28998663565361        6.35243034945590     
   5.43969329108407        3.24822861717450        2.28165497539381     
   1.59747111331585        3.43186794086201        6.38797436823854     
   1.83498501587507        6.85050948853553        4.49870544375070     
   5.79754642502820        7.02684865038450       0.274306200152043     
   5.32122122891606      -0.249482791155797        4.22094979428659     
   1.31952166280006        7.39881276127427       0.485125812242729     
   3.61754417732345        7.01670959278690        2.08687550985439     
   7.58658160409043        7.30285861490405        6.14025108548090     
   7.44696378597203        7.34997679338963        2.58769648899730     
   3.62422130939906        7.26822125469344        6.67030112455553     
   5.82598795124826        3.12800975792133        4.32422660612515     
   1.70717247775188        3.06587543040092       0.536885472651643     
   1.32348707472373        3.68130577874030        4.45397492817751     
   5.40362443877815        3.57255833396023       0.304731297122963     
   7.50990115423309        2.86958836018499        2.23588329733456     
   3.47002982022285        3.52676641132740        6.41427238079917     
   3.50237093937346        3.57274041874048        2.65839863815838     
   7.59113674803097        2.94488490756338        6.59656975755649     
   5.28168114814502        1.29721493952842        1.93841491771633     
   1.58787286103116        1.33118044134833        5.98792436837850     
   5.47095934091818        5.25036826323220        2.38726721380761     
   1.69512605743788        5.34981220578494        6.92334934647749     
   1.35586418214539        5.37891239072613        2.23550977081478     
   5.75146161411759        5.28950036350394        5.96052142995276     
   5.29640522986131        1.31994617996900        6.45033459858977     
   1.85664327534572        1.25079022810213        2.76871297666740     
==================================================
     Total energy (eV)
--------------------------------------------------
  -276.174442416857     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.40738226907979       -1.33161223426075        1.68114827670043     
  9.133603845065133E-002  0.354300787724693      -0.289336610684933     
 -0.701306238914906        1.18906120259848      -0.286669402605973     
 -0.354630246638566      -6.920762581317590E-002 -0.200960306435250     
 -8.570355106715348E-002 -0.253308814931753      -0.439783227648273     
  0.393911819915824      -0.847578242513188      -0.592035380257927     
 -0.272542922198601        1.38354940020249       -1.02089627519143     
 -0.441090228694593      -0.744188680717514      -0.370245479657798     
  0.160623559908995       -1.23816566181766       3.071059645262011E-002
  -1.25471023135528      -0.398456561804700      -0.649513664628143     
  0.468462759860905      -0.829057249319636       -1.17369986494386     
  0.617087232578458        2.40340693816344       -1.02260185446760     
  0.137228884732193       5.960356720597642E-002  0.600840943507606     
  0.850566270319323      -0.682953027848306      -0.932411437339229     
   1.76453434528832       0.133628349216595        1.16100039215203     
  -1.07963064692555      -0.846827716832175       0.879412821506072     
  5.222995807900806E-002  0.395440761006532      -0.191191474691382     
  0.227302419659932      -9.949770602050620E-002  0.999956458489796     
 -0.253967845834251      -0.458575511381527        1.01747438114027     
  0.142500992880084        1.11911286262532       0.594007929450856     
  -1.36046009286759        1.51955885795210        1.15768807253288     
 -0.587647166888161       -1.25454129924393       0.277647486867087     
  0.463126743111490      -0.458315604043065       0.212569118019879     
 -0.532935456312324      -0.438524637978430       8.753725557448107E-003
 -0.872637013853295      -9.331169722949237E-002 -3.033670101647283E-002
  0.286503147081222      -0.147304843806443      -0.531707843089839     
  0.660556905202582      -0.204582731586940      -0.389350041408788     
 -0.354198061450599      -0.144528065272729       0.624917681482338     
  -1.72520496906042      -8.479025037459734E-002 -0.445222630298000     
   2.05425768088145      -0.191444428280996      -0.892792451654735     
  0.390755285475081      -0.283597961983487      -0.446878437690821     
  -1.63209568320526       0.220163454011567      -8.613630211521034E-002
  0.195680161051066       1.357442876577157E-003  0.352177239575721     
   1.22729485889599       0.734837140793645       0.623703756485897     
   1.09142347041905       0.226489907280765       0.735187000342437     
 -0.913198106626714      -0.382165404474132      -0.517617332180709     
  3.125232974601818E-002  0.254889124312797      -2.493776852183264E-002
  1.709833987232248E-002  0.487498315486159       0.551360140981630     
  0.437742847240224      -3.782253046650179E-002  0.153080920715753     
 -0.747906962843683        1.03435246486124       -1.12782007133560     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -10.4496023169507       -45.8151532642455       -31.7186236236962     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   45.0563243146102       -1.70522054640971        14.9031147170619     
**************************************************
     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
--------------------------------------------------
  1.722142685314848E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.79030048440579       0.249850663287654      -5.447437989266326E-002
 -8.650205780624089E-012   7.90923008569579      -0.103069699657681     
 -6.963115322274724E-013  4.165099589440304E-012   7.85745699138201     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.94291646994605        2.47027481290389        4.31091381010193     
  0.237783659402797        2.49444926078322       0.256096534986520     
   4.28979088961816        6.45403653220352        4.35795839687124     
  0.171988759071052        6.20283010608267       0.270462300412467     
  0.292781314020438        6.26705814153215        4.15730034116113     
   4.22900888533447        6.60901968926298       0.486244457308782     
  0.310840269992816        2.30132518964603        4.26677707682590     
   4.17028186980282        2.50786093602195       0.225422699852457     
   2.08986189003753       0.442033765264730        2.27380760092575     
   6.00645667011257       0.686641532225853        6.12748706400893     
   6.08164025622825       0.824703443275001        2.16516553943817     
   2.17350910236307       0.395735754387705        6.27339349993581     
   2.17833519767874        4.36220202991699        2.16041031747515     
   5.97774298508774        4.62643771352948        6.07016616017864     
   6.03175737208264        4.53563568395254        2.16292729795617     
   2.17497298754733        4.38748037472382        6.23317128648039     
   2.25817715045723       0.433974183259939        4.21019056562899     
   6.19564876048474       0.866680981392528       0.334770040316628     
   5.86404427305160       0.300434919511592        4.14863274806763     
   1.94541646509889       0.167842839993405       0.354296154853982     
   4.09300068714074       0.728279777572909        2.03582874747762     
  0.165681073610058       0.392936597799202        6.13165482808346     
  0.157029837716862       0.198437371446998        2.58970029769951     
   4.03647276042125       0.597002199758571        6.19297525792631     
   6.19919870163500        4.62858188170647        4.13545524748085     
   2.61938885197371        4.59949653918768       0.158294385750255     
   1.93479026671526        4.21205716078400        4.05158073921412     
   5.79958541486087        4.40678022250156       0.222392385573857     
  0.252595028909447        4.41749957423596        1.82242140882557     
   4.09023685390477        4.37310692032904        5.82014062358305     
   4.13401827944792        4.20354570693930        2.57609534118347     
  0.132911087692561        4.33634570937440        6.59782028831730     
   6.31997757599834        2.61023439511722        2.34367974802069     
   2.05681445531867        2.43353394075546        6.33354792805966     
   6.09405479563861        6.42047674369166        1.94076903231381     
   2.09550980250822        6.25433621466880        6.00299601903789     
   2.14928066926914        6.34946471702500        2.24227460372575     
   5.94095271183327        6.59450140690177        6.43857355733078     
   5.96084451221006        2.65514224953459        5.95389221329909     
   1.73332503686406        2.31993454845707        2.13548296052368     
==================================================
     Total energy (eV)
--------------------------------------------------
  -277.097505535963     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.286193477322882      -0.464844981102404      -0.414351710172356     
 -0.596038584011058      -0.877027270121699      -0.282630965269884     
  -1.15785745753872      -7.487587563375729E-002 -0.735632082259490     
  0.103956950862809        1.26713669268130      -0.158574203147847     
 -0.101683694010725       0.244794677563880      -0.119155770694014     
 -0.751289036434839      -0.419537075167787      -0.968170807652856     
 -0.452023510848667       2.088810026576644E-002  0.242019830490667     
 -0.328953240985034       0.342053303308458      -0.176041040261959     
  0.272505128996810      -0.766500278208963      -2.866796692277140E-002
  0.779900412334567       -1.00591439821569       0.543360937336334     
 -0.426041966414152       -4.35493028514192        3.00094664469896     
  -2.21024707467002      -0.237054353560941      -0.655155931423659     
 -3.445053486508130E-002  0.259698888857569      -9.877321156611901E-002
   1.02432717072370      -0.954213305613353        1.59189201928503     
  0.600085299254817      -0.213566444511099       0.216169791009896     
 -0.614802098619117      -1.348002091941885E-002  -2.28381474200522     
  0.258142600399968       0.447302659300538       0.667200543065840     
  6.288136888518583E-002  0.130859006689729       -2.35222006567501     
  0.257235630912413       0.979798515379769       0.375621470349993     
  0.191200175540168       0.381696164823039      -0.246027321155589     
 -0.284539054765546       0.329629920382329       1.091851250835575E-002
  0.214200203130239      -4.778330709901183E-002 -0.424682802701870     
  0.374751227710425       0.207134188524385      -0.427509588249268     
   1.20085712188872       6.652679520727116E-002  0.637774128353752     
  0.984691252986481       0.789521516105859       2.690349331708848E-002
 -7.318720721844556E-002 -0.371304902579522        2.35464741725700     
 -0.534221922494181      -0.171294899977209        1.59805685821721     
 -0.528341797155244      -0.381928731060328      -0.211776271605738     
 -0.325561846602467      -7.285455892471374E-002  0.494360424328255     
 -0.710892329700132       0.421158230893692       1.764944049632072E-002
 -0.312323901134692       0.384116023823670      -0.883005468966061     
  0.805728544139975       0.294816749319968       -1.21735990426455     
  0.112532449738479        1.37840214187717       0.428313413022435     
  0.308049498164512      -0.829375020621624       3.550430757653164E-002
 -0.526548674016599        1.62693134308424       0.482562042466824     
  0.143827080799320        1.79266472242025      -0.421613762811135     
  0.774867357958451      -0.532459062079568       0.308868189632760     
 -0.101873684982075      -1.989948028480782E-002 -0.721855301306269     
  0.271517069817325      -0.649419572199260      -0.199491559812223     
   1.04834756093319        1.09751148885720      -8.359773981132690E-003
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   14.9624573800380        19.5534290352163        15.1244322563087     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -16.4056178088337        3.17570365045723        11.6620086028584     
**************************************************
     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
--------------------------------------------------
  1.722142685314848E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.78782547350610       0.247997390713155      -4.565274295296710E-002
 -8.645603275647703E-012   7.90515058912019      -9.986281048959600E-002
 -6.958833711925285E-013  4.162602218720225E-012   7.85921773369274     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.93763432459016        2.47942478762231        4.30252057467783     
  0.231913384472985        2.49706062847215       0.251654159938335     
   4.27637347899552        6.46313619704935        4.36679114131902     
  0.166690420891404        6.21129610609589       0.255227611108521     
  0.304798255051880        6.28144997502750        4.16646411039032     
   4.22794017416278        6.59576181338903       0.493362108104635     
  0.335500401038614        2.30159694102921        4.26907810593847     
   4.16511924686317        2.47888493719609       0.237970132969651     
   2.09245868672900       0.431780293702924        2.28645525372294     
   6.02136530102562       0.688645446347482        6.11821067444722     
   6.09241422585783       0.842658007136924        2.17183026449283     
   2.16821822913683       0.395415426887684        6.28111764955249     
   2.18917535230982        4.35553222532061        2.18270960046282     
   5.97561151004884        4.62470782373526        6.06311893149617     
   6.02351756819068        4.53676108890402        2.17917134175025     
   2.16941991179845        4.40191224832602        6.24039094891241     
   2.27690514601370       0.453149502258468        4.24898477812007     
   6.19263024541293       0.854523332547450       0.354881218545239     
   5.83847221050413       0.319804723614938        4.19337233989858     
   1.95683256168369       0.150436366210924       0.361953115924961     
   4.04383481631137       0.730685800731314        2.05898047036320     
  0.185545860385361       0.394136890791371        6.15971975072853     
  0.200465859308987       0.199917298986931        2.58115182171887     
   4.06984603513986       0.612296108157208        6.23025860386895     
   6.22301334441375        4.62018018961624        4.14610320050092     
   2.62980428347511        4.58829834555283       0.185112504240835     
   1.93091073541117        4.23738006803632        4.07495641723498     
   5.80596120873838        4.42049548773412       0.218372165005049     
  0.248654815000153        4.38515665863224        1.83027845786276     
   4.13063857146866        4.41051615661808        5.81644453618528     
   4.12113658533924        4.23125283674335        2.55725260637016     
  0.168393062106738        4.29876892659174        6.58204812422058     
   6.29672266854917        2.59044831737642        2.37945522532011     
   2.02405123057649        2.37994947110799        6.34082272050915     
   6.09634162194709        6.41567192601627        1.91937684474662     
   2.09277760956899        6.27325218733630        5.96602858138858     
   2.17027387019121        6.34688876233946        2.24907519235033     
   5.92919300393898        6.61591263908183        6.45501475750285     
   5.96245403364458        2.66722429980805        5.96614533635379     
   1.70137411133150        2.32106588490906        2.13197782413146     
==================================================
     Total energy (eV)
--------------------------------------------------
  -277.038081092105     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.338982480327027      -0.454769543938825      -0.233698792955527     
 -0.613115137362567      -0.910602440392208      -0.248152222934828     
  -1.15975897921907      -4.088671944621550E-002 -0.750354066560356     
  9.632645549839108E-002  0.932959933818002      -7.931065344541664E-003
 -0.165840840770332       0.125766966545886      -0.211333594523051     
 -0.751636353833227      -0.342757280367280      -0.967008937942469     
 -0.522166634692488       0.135202548939971       0.287643098413486     
 -0.344015546862313       0.475789961695549      -0.262070526274374     
  0.372361538315355      -0.432266465907017      -6.248958714196826E-002
  0.629964477678215      -0.801248236776941        1.02692137739264     
 -0.750698032466484       -5.62517275391646        3.28675273851156     
  -1.36703265313257      -0.297973995211571      -0.592477919540666     
 -0.621964512680991       0.385405024880842      -0.471219213210551     
   1.72555010275139      -0.684708796905347        2.01486627056729     
  0.870068951164942      -0.233901694718157      -0.161705152403496     
 -0.130343875474175      -0.585271245664882       -1.95534463773471     
  0.169418005849256       0.420798871046381       0.259731928799663     
  0.103524612830696       0.174273090525234       -2.67880123328287     
  0.527015565413226       0.887860836199947      -0.246801291622412     
  0.153439527819850       0.370786891317464      -0.276487859485464     
  0.772609343443946       0.433009755565079      -2.786809456174274E-002
 -5.318985490569702E-002 -0.137796458854608      -0.493924301955562     
 -0.746279926416086       0.193631903870338      -0.297538219310017     
  0.375657145152305       6.701505943819375E-002  0.633513989832861     
  0.915533349799683       0.842244534421467      -0.260712676328347     
 -0.199024302351647      -0.409314196299312        1.72167736885453     
 -0.455772398877237      -0.299368607237831        1.56950235301198     
 -0.506092440426871      -0.513305703059876      -2.544683797749388E-002
 -0.241490315222106       0.251553708436555       0.462002530020603     
  -1.73060389327605       0.271094545811688      -7.144900093453627E-003
 -6.829169197729079E-002  0.206929092432346      -0.559707379707009     
  0.413295759492335       0.662533127054470       -1.16561096721632     
  0.150054440338724        2.59257874892200       0.576274854220785     
  0.562855486095425       0.304518958389789       1.156712010584895E-002
 -0.431849674507622        1.65510141281019       0.732167157506555     
  0.227017558486985        1.29843663321116      -0.143173358938071     
  0.708313070103533      -0.513513187129977       0.414901387057682     
  9.179684378683951E-002 -0.333711401107922      -0.859015514710096     
  0.287314854259150      -0.878851669015356      -0.205317778193716     
   1.35343210000672       0.807401442261215       0.165353830462754     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   18.4812585834391        21.2621389006182        14.8054112235360     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -15.1749154227391        4.09163774303829        9.61590475567288     
**************************************************
     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
--------------------------------------------------
  1.787073002526864E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.78503235060897       0.245044822709198      -3.647473695771057E-002
 -8.649887712506231E-012   7.90234198197471      -9.892538248409846E-002
 -6.947861098449642E-013  4.170915864291795E-012   7.86302179563673     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.93310823901175        2.48782398483648        4.29450328897268     
  0.224327337746798        2.49884143163704       0.246743059605516     
   4.25845472938422        6.47246783931363        4.37435366028346     
  0.161182560033742        6.22357627705916       0.238100702978622     
  0.316076870543557        6.29752979276577        4.17557280739179     
   4.22451522775167        6.58259952519989       0.496704239613709     
  0.358622963557974        2.30167676128865        4.27272876266374     
   4.15723013171125        2.44950904148687       0.250240712839951     
   2.09567266107195       0.419885993293607        2.29900047307630     
   6.03905919326074       0.687534632484247        6.11336627438947     
   6.10106695592917       0.847236049962399        2.18469453228102     
   2.15934459750279       0.394651273864382        6.28919622229567     
   2.19717518794261        4.35024338930297        2.20261383887030     
   5.97703730707724        4.62128535158532        6.06211012407142     
   6.01655205877161        4.53647900313043        2.19391922797151     
   2.16246090669303        4.41649628536510        6.24368480309785     
   2.29498824381653       0.481466375928033        4.29471423449040     
   6.18991970975288       0.845303499338594       0.335485948669165     
   5.82525634916847       0.351616096262055        4.23473064731625     
   1.96613889083859       0.137525806588634       0.365106393601946     
   4.00274238797682       0.743218240294154        2.08466153369468     
  0.201168694196638       0.392781188091528        6.18084198202243     
  0.232604820074241       0.205124989627794        2.56629118879135     
   4.10601536101304       0.627718997314032        6.27934600943395     
   6.26473105786394        4.62622518792737        4.15184519176830     
   2.64180513957365        4.57022914395810       0.232762761604703     
   1.91949941382535        4.25361581572442        4.11497125474033     
   5.80207544063391        4.42772723186289       0.209439501652748     
  0.243737628635649        4.35493059045712        1.84709368241642     
   4.14739610929251        4.45055817561152        5.81455420145275     
   4.10837170455878        4.26367844049163        2.52798901417923     
  0.207366586022177        4.27046297554822        6.54841026965484     
   6.27415476679389        2.60264198293575        2.42250776741613     
   2.00043949582187        2.32797637158976        6.35312231410603     
   6.09290540716489        6.43555579459983        1.90758631491971     
   2.09553345387953        6.31141202967906        5.92831531803204     
   2.20332894586091        6.34102440655681        2.26138921609782     
   5.92068919830906        6.63602362615297        6.45813192935223     
   5.96461470975269        2.66738616711144        5.97668459436107     
   1.68702929039715        2.33102543625399        2.12609653598457     
==================================================
     Total energy (eV)
--------------------------------------------------
  -277.185907429161     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.423838653840287      -0.398327615034210      -0.104568084900257     
 -0.643131781552135      -0.879230257898312      -0.165972719939797     
  -1.03605728535618       2.038638574314711E-002 -0.787511464237394     
  3.231043089652894E-002  0.635198554903367       0.147532463433821     
 -0.257379827691694      -2.210824771091460E-002 -0.321396434927670     
 -0.687064833543506      -0.268944186245015      -0.950769667058588     
 -0.639895504944986       0.267262752305220       0.260569106602128     
 -0.302274486895492       0.583071692522158      -0.294848059082428     
  0.428907267966318      -6.161250183415595E-002 -0.125754250968334     
  0.377650160771782      -0.450511419882624        1.57610499758996     
 -0.805957898715517       -5.50386904453258        2.60404045014278     
 -0.489006947154193      -0.342848692701443      -0.416699622041058     
  -1.12086371254771       0.423379947088883      -0.535755866877786     
   2.08245136394883      -0.552612315858647        2.06854051698874     
   1.08751623671090       0.100912905146575      -0.460117332839310     
  0.419180430660374      -0.682494751688692       -1.38890203300481     
  9.107999492200694E-002  0.364639432976069      -0.309258131990708     
  0.108730540455137       0.246912209929004       -1.82503977451755     
  0.608511431775089       0.646838196244740      -0.895207872936340     
  0.116697042775010       0.344559006058083      -0.206874640492260     
   1.52852661247580       0.464628033896535      -4.829029373535786E-002
 -0.231466475034987      -0.219870817193651      -0.577582311142052     
  -1.45229268226583       0.137644892364470      -0.120227321932399     
 -0.407347047516650       3.651620642737031E-002  0.531857501675896     
  0.695025915019505       0.881074419814925      -0.264415303327897     
 -0.446709518339054      -0.412659609969625       0.656697607494423     
 -0.301911903998502      -0.356807169269886        1.27469534357232     
 -0.391135478243874      -0.516532328472777       0.132834977073705     
 -0.221782480538483       0.607557410602950       0.349556683663546     
  -2.08380304488157       0.120519452582301      -5.985344754831475E-002
  0.218014263532085       3.009864956004242E-002 -0.123691252339789     
 -0.122541885108473       0.878326144391356      -0.929234570128585     
  5.773205221376886E-002   2.20586140256818       0.528525661402161     
  0.704739434393647        1.25149132334135       5.066932931869856E-002
 -0.323089626085896        1.42615309906509       0.861058769210105     
  0.299071478597944       0.490239394346387       0.194139091039664     
  0.578939771760473      -0.412946018738755       0.537237089094039     
  0.267704632033170      -0.699862974773955      -0.908026012351523     
  0.286407708484251      -0.848735900827474      -0.254093256643234     
   1.55226759845859       0.474926430599936       0.300758115148806     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   25.8908378756139        15.7798096761086        6.07071815417242     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -14.8397903147292        4.89321437525931        7.84213490152685     
**************************************************
     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
--------------------------------------------------
  1.787073002526864E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.75572036611720      -0.166279004335104      -2.703447892938144E-002
 -1.011604969327274E-011   7.82365358379799      -9.255025075973813E-002
  3.303968548961807E-013  3.133130836622582E-012   7.97912793067977     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.05039018872591      -9.818871636068364E-002   3.02824310013533     
   3.37188238964884       1.470273003889380E-003   7.02501328692600     
   7.19611483787524        4.05096944761908        2.81981391484279     
   3.48262041998078        3.80572945038135        7.49193827019798     
   3.38554233046684        3.95943674402937        3.15186858548613     
   7.26285863726957        3.96501913527648        6.92946239444309     
   3.17153229768967       9.577235603735876E-002   3.18013505291978     
   7.26417211904486      -0.116452016564506        7.13180734703672     
   5.26242458603350        5.88265622639231       0.939116343778102     
   1.32599261700516        5.91111258465771        5.07684680440916     
   1.49079372490931        5.93611562130106        1.00848830465902     
   5.25502330598763        5.86156624874485        4.96379470067062     
   5.34992302332232        1.89098161560957        1.09457287468002     
   1.38905978621813        2.01689172732453        5.16978364102384     
   1.43062579549589        1.98615710780384        1.05788500536929     
   5.34565119783699        1.98262141637436        5.08399262107299     
   5.49428290727913        5.78580473665408        2.99167044477506     
   1.47209958428977        5.84414921574706        6.99141409200111     
   1.37934015693207        6.03456125328683        3.03146649673784     
   5.17538840029503        5.53445350895661        6.91360889248610     
   7.30035738611959        5.60292052155679        1.00986714778704     
   3.23931643533485        5.74370758670972        4.97471914505939     
   3.40649802362441        6.02139599915625        1.00169798704678     
   7.22416711779793        6.28584081293762        5.00406804545036     
   1.26449500223855        1.98214022872913        3.07693564633555     
   5.20885450626693        2.13608111551512        7.06594163503708     
   5.42480345228259        1.70740076905924        3.10031461186787     
   1.80495519324281        2.31999073461590        6.98011894032027     
   3.35489805991709        1.51551028485925        1.16235829150522     
   7.32808848252037        1.61286090068993        5.16241243652904     
   7.31298119540302        2.07420831147991       0.601094023705651     
   3.39556324020838        2.23653805861010        4.86010554825270     
   1.15619181496235       8.718650805357203E-002   1.05620266706170     
   4.96651465985557        7.70268378429755        5.23089951084954     
   1.70949369412060        3.91287123243618        1.19020364037170     
   5.73366385343998        3.88886350071198        4.83872003957627     
   5.24778730211662        3.87044609385845        1.26031129202249     
   1.01918956308769        4.03538511346794        4.87079695281129     
   1.68120573900766       0.104591960994591        5.14774853698572     
   5.69658937161566      -8.188226095918833E-003  0.787771669237976     
==================================================
     Total energy (eV)
--------------------------------------------------
  -277.354053582385     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.24652408312410       9.703480607617344E-002  3.780215759832550E-002
 -0.246092997138036       2.925085340059645E-003  0.604535302137075     
  0.779538488640653       -1.20764290100339       0.523586874352598     
  0.212856977734834       0.891459994080648       -1.31753226110121     
 -0.271475594423813       8.683351552556304E-002 -5.637925008496337E-002
 -0.301588868787580      -0.450190167277629       0.234336129995336     
  0.214490779603279      -9.800206750036639E-002  0.138900259060848     
  0.443889669138781       0.246014473642854      -0.884315338721019     
   2.46960582042188      -0.821996634734114       0.513100245199268     
   1.03809386801645       0.811846286804489       -1.70685681984765     
  -1.20709642084282      -0.128044111438340       0.656979332734834     
  0.221822806290504       -1.37124912006927       0.583082986539123     
  0.179737339474386       0.263657199584798      -0.887199193226861     
   1.74391032470349        1.26496615217770       -2.56377504368101     
  7.923638679734060E-002  0.530952217803297       0.601563795286633     
 -4.691968325557404E-002 -0.658153811927535      -0.123699268799851     
  -1.03893847753390        1.14545715994723      -0.247946541380602     
 -0.126895709999293       2.075230968703147E-002  0.725278574717628     
  9.284393279874806E-003  0.146842674841869      -0.131585126271298     
  0.497995464805969       0.522799256874660       0.632413993092979     
 -0.669846325933954       0.133555283234374      -0.941696029065782     
   1.05994272942762      -0.666488001190074      -0.327225487096242     
 -0.493535774778317       0.718651485455715       0.297972513676514     
 -0.689837217340103      -0.631791558136250       0.273167186794343     
 -7.557007401440045E-002 -0.325895035547264      -0.443579058605906     
 -0.137619473978672      -0.187722962492315      -0.234919322374583     
 -3.084566068451116E-002 -7.256877282996044E-003 -0.356752392527524     
  -1.13528999529784       -1.26590917898302        1.39191959228520     
  0.744208672684700       0.676201200671757       3.114383452320062E-002
  -2.16785314501707      -0.399089888993244       0.662722153053420     
 -0.287143991789517       0.269033055548614       0.759196539600396     
 -4.993072383396950E-002  2.023959540897189E-002  0.119143028467405     
  5.483284091330853E-002 -0.816431862275883      -0.330537385904344     
  0.480260509224178        2.10934357175797      -0.704987312097764     
  3.650868398513373E-002  0.734753597557983       0.254667694222016     
 -0.605563501625447      -2.823173054749256E-002  0.133729321512027     
 -0.776674461519984      -0.165203526982557       5.596997837749385E-002
  0.110543597244943      -0.747045928578162       0.342570902503734     
  0.129795435988507      -0.203482692633050       0.678704835467881     
  -1.40003947380905      -0.506686762002870        1.00551018599127     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   42.1959889476896        7.33122290408410       -18.4292748982142     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   14.7737139402465        6.82958159477596       -2.51861833132181     
**************************************************
     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
--------------------------------------------------
  1.787073002526864E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.75497159599679      -0.179616833834463      -1.658238707859166E-002
 -1.012000009432742E-011   7.82959881616950      -7.360587532035501E-002
  3.301498730629991E-013  3.130627083602959E-012   7.97316096093704     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.04321180842728      -0.131134432072104        3.02302139972313     
   3.39898794656464      -5.660860911043710E-003   7.00477530943314     
   7.18689316751054        4.03384301433870        2.85027615774346     
   3.48266520706777        3.79555528830682        7.49764632637334     
   3.36344498016326        3.95919700226772        3.13821385554640     
   7.26192615780357        3.96008808594471        6.93237684164234     
   3.20277879327937       0.100071184009936        3.19235149763760     
   7.24291697671812      -0.137395206952382        7.13615347951085     
   5.25971374267563        5.86545396899303       0.950557561747190     
   1.33357575182981        5.90304878321223        5.09800147567247     
   1.50996372934445        5.92543135359788        1.01785126193656     
   5.25682172208813        5.85725577660898        4.98198968401932     
   5.37047275963433        1.87704582288886        1.10629554276156     
   1.39230735295245        2.00944630682576        5.17871593301591     
   1.44247156719918        1.99270605275524        1.06481501858837     
   5.35006520351550        1.96816976235038        5.10971093333450     
   5.45424036260173        5.75755747718534        3.03132537128605     
   1.42580437485492        5.83982209400884        6.98569371164869     
   1.40519057623482        6.02730306542645        3.02790051446372     
   5.16424441321863        5.51776901735218        6.92746822500169     
   7.32302126463544        5.56772712867966        1.02552283067334     
   3.20311683049437        5.74368448966083        4.97140835345087     
   3.40149683049702        6.05844463892064       0.997814591349938     
   7.25154710529598        6.28449613561059        5.02991352333623     
   1.31689540495699        1.95866966965262        3.06316139942261     
   5.16994792850010        2.13748385235552        7.05540833769632     
   5.43185433907008        1.72025221689835        3.13082301585714     
   1.79800477811770        2.32577055778369        6.98517306315364     
   3.40933984258346        1.56858215258694        1.17607917763877     
   7.31467206903488        1.57156050838810        5.19092337859958     
   7.32979497195870        2.05985969443800       0.621322211058802     
   3.36012977027286        2.21864217766442        4.85799726494067     
   1.13077487628399       3.165419955554336E-002   1.08546962325593     
   4.93470891347908        7.68942623185569        5.27853139073343     
   1.74138589962088        3.90024412641936        1.20954384565747     
   5.73247729486514        3.90012931577628        4.88004286258053     
   5.18446560047195        3.84919667823791        1.19256187101394     
   1.03766932377946        4.09178329251002        4.93997889645549     
   1.65891565709114       0.109458348878907        5.15934760040353     
   5.69099110752803      -1.491682565833502E-002  0.823023176395663     
==================================================
     Total energy (eV)
--------------------------------------------------
  -277.078136015491     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.33367024868828       0.151825412956634       8.038892446894925E-002
 -0.731097564133423       0.127256777754017        1.05362281531452     
  0.640853078576899       -1.13104838013875       0.414274371988321     
  7.655235034881492E-003  0.922507672736360       -1.60210819535777     
 -0.116866931762697      -1.673211487646237E-002  0.117319980105407     
 -0.411919474743166      -0.521881678881683       0.410261065418662     
  8.729054087135438E-003 -7.546780871585465E-002  7.097216553477570E-002
  0.636312839675512       0.209779866130818      -0.764132504419422     
   2.44162158171381      -0.798298496324022       0.610797128269246     
  0.892142922794968        1.98289161230210       -1.97216226158521     
  -1.57878839853528      -0.160916308033346       0.726754442076982     
  0.156194979745271       -1.48294681219270       0.836244921284273     
  6.952367854104666E-002  0.539534184907071      -0.905264543689847     
   1.46502712212373        1.17594106953323       -2.50559240730532     
  0.322650510930789      -0.440457425987346       0.378416916586718     
 -0.400518496556978      -0.342179024256584      -0.421827060124753     
 -0.793296112389710        1.09756497152744      -0.764930002301896     
  1.511775592895924E-002  9.093785478455245E-002   1.14204712326664     
 -4.809707053269549E-002  4.373111165469908E-002  2.630408051090031E-002
  0.541240686897406       0.691647934788569       0.656320952792154     
  -1.01543923270934       1.497294461186981E-002 -0.784978271135590     
   1.93913641540545      -0.614534641853524      -0.228352206197543     
 -0.219467386746776       0.708875623637079       0.222682854555174     
  -1.37270090607271      -0.641756090906954       0.119841964731922     
 -0.332785084770900      -0.149479747640334      -8.325714931650506E-002
  0.141749222374352      -0.455944737619056       9.117709428451934E-002
  9.570426574560266E-002 -7.406490503778375E-002 -0.520573293988826     
  -1.16431804984810       -1.32124026748747        1.41420175239629     
 -0.139086348081122       0.320954046269120       3.861792912261126E-002
  -1.71483740025622      -0.101161980971922       0.536604851331570     
 -0.290633132894731       0.295040065699966       0.714436214440795     
  0.395800249249361       0.113432364164121       0.124960839805259     
  0.311497185895633       0.270173791961992      -0.424192467008843     
  0.905219987644606        2.17272958418658       -1.09246867362595     
 -0.115669519231871       0.937233656944964       0.237999689540402     
 -0.526504039887206      -0.433602240212138       3.180581565626727E-002
 -0.144813535839748       6.336283181369329E-002  0.707700239079855     
 -0.290440504279193       -2.21865192723998      -0.181488879801257     
  0.328410778064961      -0.279677614086368       0.603572255789314     
  -1.24303357202953      -0.665737202599065       0.892463575659501     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   46.2353236419254        11.7502645806405       -6.91781924906618     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   15.2374543262617        6.53596805680438       -5.94277410119083     
**************************************************
     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
--------------------------------------------------
  1.787073002526864E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.75512767964863      -0.190069527930722      -6.792748400776968E-003
 -1.012336605876911E-011   7.83671277632849      -5.505753614442068E-002
  3.302120576032648E-013  3.126698947136826E-012   7.96689771819081     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.04130035638314      -0.162219753318165        3.01795431612545     
   3.42304521179998      -1.075145340337554E-002   6.98637485925176     
   7.18001345268745        4.01803453249007        2.88245527305397     
   3.48182646531965        3.79007224958526        7.49802257129468     
   3.34274216067136        3.96098415539913        3.12240845312055     
   7.26008113053247        3.95681139419051        6.93338495407110     
   3.23419514313622       0.103031258731289        3.20453957400695     
   7.22394468178780      -0.156315646493942        7.13811542877002     
   5.26291052771538        5.84911514232436       0.962180379783863     
   1.34496368958422        5.90143001166265        5.11273348079989     
   1.52440860706361        5.91693717412129        1.02728836262403     
   5.25956340926876        5.85137821050046        5.00294381092991     
   5.39183048046698        1.86794993322660        1.11595260824395     
   1.39897970952321        2.00571344052154        5.18256521282659     
   1.45394132299303        1.99886080251235        1.07219839011850     
   5.35190721468817        1.95493788981158        5.13374174398805     
   5.40231880995833        5.74747759401830        3.06112042422121     
   1.37895175878329        5.83734194727915        6.99647361744760     
   1.42942102330146        6.02149409721808        3.02560928382137     
   5.16198009459357        5.51348514146339        6.95017059037508     
   7.33103380968578        5.53360026146380        1.03137615615970     
   3.19629983637603        5.73847220360713        4.96477131960533     
   3.39500144371382        6.10964891773473       0.997024075135838     
   7.25770444681946        6.27864684887569        5.06118215496988     
   1.36486381574227        1.93487174241950        3.04719790988252     
   5.13521833276093        2.13796597508858        7.04715034916938     
   5.44619754727545        1.73144621072346        3.15411631911888     
   1.76935992827581        2.31220274201885        7.01334355192122     
   3.46224488620178        1.62568685673231        1.19129692316801     
   7.27907177127423        1.53658754817900        5.22041446434895     
   7.34031636571785        2.05456785811108       0.648746362326536     
   3.33248148734427        2.20641318077942        4.85795711686503     
   1.11031363354446      -1.477942959068730E-002   1.10681954381595     
   4.91241661671648        7.71069331654354        5.31261691743076     
   1.76953897558024        3.89956688542218        1.23167291131290     
   5.72317380762285        3.90975122704364        4.92079633402601     
   5.12150821440383        3.82907664282892        1.13660797911444     
   1.05078409939191        4.11932491567833        5.00949417905971     
   1.64368305321053       0.103582775779698        5.17976716354133     
   5.66583357619128      -3.123120437560725E-002  0.867291753258395     
==================================================
     Total energy (eV)
--------------------------------------------------
  -276.899888920700     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.34941668312312       0.212224405389098       0.176817218645872     
  -1.19711782953704       0.222148143228357        1.52508849841884     
  0.511719414478163       -1.00784664203500       0.339041046363878     
 -0.422000326434830       0.881261828848561       -1.98284229734191     
  6.893197440008171E-002 -0.106329564714510       0.291532739964466     
 -0.489153115030953      -0.612999662758397       0.583491960420464     
 -0.109614656917808      -7.462542340059808E-002 -2.921846178914475E-002
  0.711460557097151       0.206268682193851      -0.578345132305744     
   2.04871125686846      -0.755185910800303       0.803019986690952     
  0.731506514287502        2.81212586938308       -1.92864623899022     
  -1.88187427104472      -0.151834071767041       0.785829272349238     
 -5.288135622841457E-003  -1.08958488706492        1.01454453500771     
 -2.754238791044969E-002  0.688448262323812      -0.807148282161887     
  0.757933192173442       0.974785716288438       -2.16103181125897     
  0.444040551685279       -1.00750584306479       0.191603904806378     
 -0.682119540327652      -0.110798778702636      -0.764922235293217     
 -0.486095659182765       0.961667423653198       -1.04007622048108     
  0.177343950756442       0.167883508827286        1.10828968432977     
 -0.137372385224500      -6.670216878636662E-002  0.240175751634205     
  0.536666039190004       0.817753592240041       0.467916980842941     
  -1.13069217596434      -8.677419000736619E-002 -0.552228463889173     
   2.21629949688979      -0.548320636999352      -7.734022632064792E-002
  0.158300087816863       0.576162579217806       0.147451410966290     
  -1.48431835322575      -0.691946216297225      -5.528534741605413E-002
 -0.551277146489169      -3.696608097910261E-002  0.306593883972066     
  0.360108372280184      -0.671917630059132       0.428402551167974     
  0.176203339083859      -8.284896804560936E-002 -0.691225200665132     
 -0.996192298723657       -1.24557981651756        1.07389939504297     
 -0.978619988867638      -4.117118332230548E-002  8.526429167326194E-002
 -0.757358411620008       0.119324879520947       0.411423568046540     
 -0.264560787985467       0.267300169369938       0.688840169364742     
  0.707029119434204       0.200390907392645       0.171402189069236     
  0.432925302890445        1.06504770699847      -0.514594709815233     
   1.34203046509247        1.67511312292804       -1.50626254279186     
 -0.283107905020997       0.941325198146815       0.151004967286229     
 -0.402684965971136      -0.726693094810914      -0.103866236712266     
  0.504784204389304       0.357799064870086        1.31287682038753     
 -0.488037970393136       -3.17259037192434      -0.608471721995221     
  0.416927074947540      -0.216954177806941       0.469732955139514     
 -0.881306403034795      -0.643778262469846       0.628254853939344     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   47.9721546373934        11.7820338829010        1.72602317253655     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   16.2739395202615        5.44248554521985       -7.88146297185497     
**************************************************
     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
--------------------------------------------------
  1.787073002526864E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.75643833068077      -0.197677036910768       1.772189061470368E-003
 -1.012645790337391E-011   7.84366444509013      -3.530460723513627E-002
  3.294243487530087E-013  3.124352797335673E-012   7.96081457548677     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.04340327861606        7.65265267496176        2.97636727358262     
   3.44305355092603      -1.447608289069036E-002   6.97004931309029     
   7.17566316661582        4.00324120178278        2.91489828452819     
   3.47830612036854        3.78771403656363        7.49210652784229     
   3.32505984830507        3.96467993414136        3.10846536888514     
   7.25859809305793        3.95531613272489        6.93391138352118     
   3.26439429030887       0.104643155954861        3.21620981525683     
   7.20823574987635      -0.172034119839225        7.13613553062657     
   5.27099012276331        5.83269659408416       0.976324172357470     
   1.35740760105817        5.90565015631416        5.12330336415866     
   1.53411472130331        5.91028153795202        1.03851476760805     
   5.26334752057862        5.84249531831309        5.02638751961823     
   5.41282845361456        1.86430351388970        1.12389277251102     
   1.40852872355417        2.00529115935751        5.18124929536686     
   1.46567818870325        2.00357392453633        1.08031671964015     
   5.35198751521392        1.94397657253610        5.15736722702141     
   5.34590504466821        5.75351429471712        3.07279744281435     
   1.33364127056438        5.83654036194947        7.02579710756600     
   1.45049509698399        6.01655196314696        3.03220083524560     
   5.16789436556370        5.52024836424583        6.98019125791526     
   7.32473359195017        5.50126875449746        1.03066606232492     
   3.22000348536917        5.72553148196417        4.95532033041582     
   3.39287979515283        6.17181106599592       0.998431328348466     
   7.24343778419283        6.26519720681821        5.08801838297584     
   1.40685450128854        1.91060196744958        3.03964047501891     
   5.10919978310826        2.12996460330778        7.04305124245315     
   5.45892505318691        1.74493974985237        3.16556583248708     
   1.72764646179750        2.28068472793823        7.05699433803242     
   3.50472916117444        1.68368686121157        1.20599324913143     
   7.23034962060071        1.50768498699180        5.25607294332000     
   7.34720842997351        2.05578115754817       0.687646550944925     
   3.31751478045119        2.19163241173776        4.85903940746476     
   1.09659809330596        7.80125250301376        1.08666560463037     
   4.90930664665574      -8.706596981182263E-002   5.36308124568070     
   1.79099297999422        3.91200998670344        1.25532032649958     
   5.71075667934098        3.91181895688292        4.96294126778922     
   5.06466862185448        3.81820554179140        1.10138341491189     
   1.05497069365877        4.10441437240650        5.07189725424667     
   1.63258457253980       9.243948145237972E-002   5.21003511340082     
   5.62637150188717      -5.739488640966877E-002  0.918655666686741     
==================================================
     Total energy (eV)
--------------------------------------------------
  -277.000542950835     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.29860123791887       0.300904191578041       0.294471861443823     
  -1.48588576680442       0.260504694109951        1.83030844917188     
  0.416209368135733      -0.882313936329400       0.308054676053154     
 -0.903357558197017       0.779574129608727       -2.35401915567294     
  0.264989167158006      -0.189431483519061       0.490620909882982     
 -0.523774709145381      -0.717026753071032       0.744440520838341     
 -0.148192444662499      -0.101784311228794      -0.150078825089760     
  0.723721525706810       0.201738323439113      -0.352161300176329     
   1.47211394013468      -0.642433735725068        1.03104192488848     
  0.617275898771209        2.55353326200819       -1.68787187635345     
  -2.04628752356273       2.801748133335041E-002  0.836286084227348     
 -0.149177106681816      -0.560843472661215       0.934186990966315     
 -0.220335555679917       0.658471462046183      -0.648689372340350     
 -2.010080878384413E-002  0.807121190001121       -1.63451929382982     
  0.433742378196335       -1.20890971585720       0.171404270800786     
 -0.895744451557864       8.326054393260585E-002  -1.24042676070765     
 -0.173115855928753       0.763228871640866      -0.922253699812677     
  0.369605798639175       0.216581089095997       0.645677704321439     
 -0.232452703460993      -0.149642604117023       0.406135722533139     
  0.492626211797607       0.875624876568615       0.131547476458833     
  -1.04909579819797      -0.116348366489645      -0.257205578962602     
   1.74367469451404      -0.450830278074861       0.141923629468973     
  0.392787616979218       0.311758682441518       0.101358984612485     
  -1.07501859145573      -0.763237346261883      -0.167052057020681     
 -0.695828304667426       2.626549895729334E-002  0.602183096557055     
  0.469494044421115      -0.766811654386756       0.793819611519749     
  0.268268573509905      -6.064688622870148E-002 -0.756780107157814     
 -0.669250659028552       -1.06524148271593       0.467604682703595     
  -1.54505456427296      -0.341882797982611       0.136130781516869     
  0.314256981015773       0.240181748665973       0.270522328157011     
 -0.294099295981339       0.239552550537289       0.649867948140840     
  0.901063947456571       0.293736721824674       0.243941849990900     
  0.441632789898691        1.38333820120230      -0.571143100202235     
   1.52035842451892       0.879231887859979       -1.70750666902900     
 -0.443464732676536       0.765151097014036      -1.557784775532413E-002
 -0.346700202183380      -0.803953817428430      -0.258761745598172     
   1.10561769662664       0.550498456623786        1.76274256923855     
 -0.338673498638440       -2.82175834873706      -0.872579802941638     
  0.408787864932269      -0.213550077772628       0.314544858712934     
 -0.406898037552617      -0.366839799098388       0.295663038367099     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   45.7696910836265        2.95341131977022        5.68154914905001     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   17.7604912503482        2.97496538164889       -7.70742985058850     
**************************************************
     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
--------------------------------------------------
  1.853284164082376E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.76055826060452      -0.202559604648767       1.038979429683413E-002
 -1.013151734916261E-011   7.84947610617074      -1.715759068387866E-002
  3.284709718111795E-013  3.124067679564013E-012   7.95604755155670     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.05193612760442        7.63148419724050        2.98982001789845     
   3.45976729995829      -1.595078892810497E-002   6.96013638257806     
   7.17455172783223        3.98855867510292        2.94792015751275     
   3.47520737879470        3.78916561815262        7.47798498969057     
   3.30858519222480        3.96930803324060        3.09582621677596     
   7.25892783328427        3.95464711939000        6.93486990744158     
   3.29559881091403       0.105792593004025        3.22946076245968     
   7.19793861199323      -0.182225134040591        7.13435731065316     
   5.28440746499504        5.81465714527591       0.991916391196714     
   1.37003222772826        5.91434514743425        5.13114896887766     
   1.53983971632756        5.90429401961569        1.04967235755577     
   5.26845715660116        5.83179209612748        5.05132010635016     
   5.43632277958086        1.86524491695360        1.13084769403439     
   1.41855500863106        2.00990302688171        5.17647475811095     
   1.48076151377919        2.00632080336072        1.08902558171805     
   5.35064513082812        1.93429211768597        5.17858807688845     
   5.29406778479981        5.77055771188711        3.06973907377363     
   1.29357489221811        5.84057346125617        7.06468482815324     
   1.47122664132340        6.01037930943195        3.04431351335842     
   5.18174816788114        5.53961125450010        7.01167811444800     
   7.30820814171409        5.46777240374365        1.02768917588646     
   3.26670550190454        5.70856714170892        4.95064048002354     
   3.40036631063003        6.24130523001359        1.00142062917471     
   7.21408582524276        6.24184449794263        5.11221454808401     
   1.44074118688729        1.88688279414100        3.04469855391361     
   5.09530315138688        2.11145016563343        7.04880456601332     
   5.47542475160665        1.75652958550313        3.16541352610194     
   1.67724418273730        2.23899331245801        7.10450352003356     
   3.52746125687027        1.73747729912543        1.21823883975691     
   7.18828004993155        1.48519068688939        5.29195574642310     
   7.35067349741045        2.06519188612394       0.737659346036680     
   3.31688300954383        2.18134547719081        4.86463002413107     
   1.09447334111713        7.79960428788744        1.11314134643733     
   4.93101692331007      -3.407175842699404E-002   5.33475359508590     
   1.80641110225067        3.94034868787419        1.28061960461937     
   5.69723812171434        3.90621292341408        5.00219429108138     
   5.02457750799685        3.81633594023640        1.09093458673853     
   1.05368763157365        4.04471148859198        5.12084659329755     
   1.62943308406918       7.853358496123600E-002   5.24861734113488     
   5.58165849916406      -8.709369724890144E-002  0.973262241964847     
==================================================
     Total energy (eV)
--------------------------------------------------
  -277.266631888851     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.21626931560691       0.390499154717482       0.414870184731639     
  -1.46609179423074       0.237156110576372        1.78980978864198     
  0.365160071135567      -0.776779208395635       0.323486763756254     
  -1.23149624876742       0.629127733111078       -2.53778653585217     
  0.480356545875488      -0.242040397980050       0.753530167860952     
 -0.520133037087644      -0.793656209114272       0.837505151850910     
 -0.155936136972129      -0.163042036625722      -0.284671957512049     
  0.736627380307510       0.172463335002698      -0.169444443999082     
  0.892787101526951      -0.421054355115415        1.27093731836954     
  0.503193155499896        1.45987659628848       -1.33989304286641     
  -1.94909938493195       0.491253672312984       0.844319308973156     
 -0.283554561189417      -0.156485300661566       0.574263609459261     
 -0.728907152347681       0.484367238173919      -0.459771044826596     
 -0.600803992402174       0.535867736598800       -1.09926812051507     
  0.247083892320636       -1.19755281903258       0.358700671163649     
  -1.01287772892455       0.329708007542055       -1.69432650711682     
  0.113208569881029       0.538511836104554      -0.550341281640964     
  0.573004191765717       0.194252735290533       1.837554502777516E-002
 -0.319805518856019      -0.177714219206569       0.521450027062290     
  0.404707778673232       0.834397276611672      -0.199475069105220     
 -0.733927528874528      -4.310629661956963E-002  5.438988464062861E-002
  0.823232537814835      -0.340387389470578       0.362580918732551     
  0.203728272192042      -8.287600690646996E-002  8.079507673711209E-002
 -0.291713945282350      -0.748770168186635      -0.229604543140386     
 -0.759555560576142       9.390205961175116E-002  0.764479861074939     
  0.497877743929232      -0.726706383903812        1.00356689903822     
  0.355504307213532      -8.686205063968095E-003 -0.659646539084054     
 -0.239975087984067      -0.778536239931531      -0.261625540178335     
  -1.59531220861013      -0.544349650181504       0.170686037814090     
   1.14261137709878       0.301336160508111       0.129699450445215     
 -0.282302637087709       0.228447389000756       0.610886459480680     
   1.00284163380527       0.348758146873765       0.297629522141903     
  0.358788737220864        1.35403489068131      -0.574463485163590     
   1.23832613027141      -3.717954815176662E-002  -1.47284184028482     
 -0.591581653923242       0.309779638434653      -0.261204049166662     
 -0.302538136423014      -0.693000541752006      -0.382113607367988     
   1.47038163980945       0.650123951932817        1.91229944739173     
  3.028167628778856E-002  -1.40595541282782       -1.05412440734519     
  0.330594393976943      -0.257918848199977       0.149566049460529     
  7.219508293799311E-002  7.639297965382227E-003 -1.270018980290065E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   39.6134626678383       -9.32018428927890        5.91166112148766     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   18.3224193812752      -0.240679460229512       -5.64071299909206     
**************************************************
     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
--------------------------------------------------
  1.853284164082376E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.76709026655090      -0.205571514174988       1.747168226824666E-002
 -1.027295110856898E-011   7.85303882348548      -9.746174901044053E-004
  3.290293895482221E-013  3.120302109968675E-012   7.95215464081551     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.06482748127321        7.61161435176163        3.00132030760848     
   3.47293764753565      -1.638906681134260E-002   6.95620841508924     
   7.17734133402300        3.97331380287282        2.98167670540884     
   3.47324723273304        3.79210382029054        7.45599144923812     
   3.29407338281571        3.97266915796436        3.08451668957808     
   7.25979449963137        3.95282662703586        6.93585303722829     
   3.32817918148602       0.109600040657649        3.24173335183324     
   7.19267091740707      -0.190315282857416        7.13219585946108     
   5.30088497963858        5.79399328707325        1.00872816068452     
   1.38264324179707        5.92466875304314        5.13591440166187     
   1.53963457024026        5.89655129150341        1.06018510173023     
   5.27445564962952        5.82043535111124        5.07678666315529     
   5.46004426991715        1.87009455672634        1.13512705424372     
   1.42968144762946        2.01567965826518        5.16724810151935     
   1.49729953817406        2.00623399763389        1.09923821451810     
   5.34853117535109        1.92646338884218        5.19414482717449     
   5.24695812924105        5.79579456076368        3.06207310704283     
   1.26057289530051        5.84585173889549        7.09785484199199     
   1.48123856037152        6.00144594333611        3.06545778773544     
   5.20282338839391        5.57204264360352        7.03773971513262     
   7.28230263854232        5.43304796574159        1.02280860414962     
   3.32624004072422        5.68769738130910        4.95127197548350     
   3.41222398267884        6.30908324677057        1.00589835696909     
   7.17995800635143        6.20380124005895        5.12991576380467     
   1.46233143011845        1.86679887776441        3.05988570122702     
   5.08985320081946        2.08441499583306        7.07040067182583     
   5.49769286391134        1.76649775779373        3.15353464204018     
   1.62265723532351        2.18856997925988        7.14290854402669     
   3.52771873913158        1.78384263089777        1.23020259186533     
   7.16575927438133        1.46896550580407        5.32740580371615     
   7.35199765608556        2.08141547554157       0.797887713687589     
   3.33078324529086        2.17668449187831        4.87555761910121     
   1.10285434370587        7.81262329561159        1.12974430422462     
   4.96902779494134       2.041343213130065E-002   5.28139274966934     
   1.81564369747085        3.97230707818769        1.30051265413610     
   5.68399189971621        3.89342254456906        5.03256188241567     
   5.01040417402273        3.82369924756831        1.10153393247203     
   1.05207807071954        3.96041201780584        5.15114521188302     
   1.63022749662668       5.924984083847770E-002   5.28467462864455     
   5.53882158774755      -0.119352203038651        1.02538299459109     
==================================================
     Total energy (eV)
--------------------------------------------------
  -277.417509153485     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.07275038745639       0.454200022644696       0.511356523284470     
  -1.18802735167370       0.198375533009361        1.50247624627443     
  0.282530794638116      -0.685311010358454       0.327845044795085     
  -1.22471409545952       0.488069677880910       -2.42536988914665     
  0.749837178064726      -0.250585485424851        1.01490422117963     
 -0.500132947633540      -0.834864536031593       0.841070379952382     
 -0.137741673926916      -0.269464650912654      -0.454850820347676     
  0.741184749228017       0.116140860027288      -3.771285354376677E-002
  0.291965015288689      -2.814090171245523E-002   1.46121398054431     
  0.407653539399171       0.421047400981662      -0.969611181299562     
  -1.66391566279190        1.16192570164249       0.882576757942273     
 -0.416225596431114       0.155293667179416       2.677576450783005E-002
  -1.32412614671367       0.189910016592189      -0.236654329219167     
 -0.969200944930141      -6.164402305219913E-002 -0.638364476512271     
 -2.010606167668450E-003  -1.14041646765658       0.653288410199174     
 -0.828570712559101       0.690931498306984       -1.89729561463519     
  0.374590373685906       0.256929299154667      -0.337296883568666     
  0.740700781555136       0.109950886048485      -0.506690453844452     
 -0.369955207783795      -0.158630806521104       0.493397976370422     
  0.283076060569851       0.618915432087923      -0.219717769914697     
 -0.178131916626287       8.279276841012412E-002  0.329275883041751     
 -0.101380548172385      -0.245545145684207       0.572250019882358     
 -0.278088071311315      -0.561448781625714       7.410920399460989E-002
  0.521880936639389      -0.562181447246523      -0.238175283096620     
 -0.762673904184042       0.176550027244102       0.735142090847842     
  0.467117632249486      -0.606107276096721       0.742790626031423     
  0.397089125799029       3.419976117783791E-002 -0.318731338351116     
  0.158291016912097      -0.435536046451097      -0.803843773533123     
  -1.17039357273965      -0.640874355022332       0.178804372624517     
   1.49165616406348       0.392479293109503      -4.978867313719530E-003
 -0.252604425484978       0.235756105669121       0.522350632712040     
  0.995063920397879       0.359174361996142       0.314284441851906     
  0.208912349203512        1.08572572812118      -0.517730936243242     
  0.615305399359498      -0.958185210106813      -0.900937998178518     
 -0.686170866293321      -0.223023494789669      -0.519483514476193     
 -0.252912113833041      -0.548129934106565      -0.433072212044786     
   1.39128195675361       0.580120307117184        1.69737170356224     
  0.338429959556331       5.420170327140129E-002  -1.14397643152851     
  0.278855924021604      -0.128551460678609      -2.938345637892916E-002
  0.500856840862826       0.472737284500327      -0.251364885437637     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   31.1068887882825       -13.2297454525903        6.01446578984384     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   18.1346005631775       -3.61852691259497       -2.26629663757552     
**************************************************
     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
--------------------------------------------------
  1.853284164082376E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.76796472100306      -3.355990809371812E-002 -0.232980509373465     
 -1.047391471199469E-011   7.81595140247249      -0.227428201077607     
  2.283630330852645E-012  3.911298401976389E-012   7.78744989073237     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.61130688328964        7.06545562971826        3.17350444759552     
   2.71393121399577        7.05432988751404        7.05402433154818     
   6.66894777843575        3.14352703739932        3.26248630940680     
   2.70258573171008        3.15388990283199        7.04127978253238     
   2.87599636758881        3.31994344225655        3.32351408343887     
   6.75651843879677        2.98117327483527        6.90955087133939     
   2.92926436089074        7.15272437204340        3.25043912862039     
   6.54578489577319        7.02048010204372        6.87469276567919     
   4.73985799134704        5.07843995111004        1.28026755130094     
  0.781321050617496        5.13134514525996        5.21198590086717     
  0.707124941510418        5.18872109430293        1.43912902771794     
   4.69356573637933        5.15687289160575        5.29886183513546     
   4.66680636028879        1.28128762609291        1.43815353233939     
  0.708042259839236        1.21967682406816        5.38383931259567     
  0.750853985135589        1.32272201560691        1.52178901098598     
   4.58482077391009        1.24117259436140        5.41204639864268     
   4.31541678545843        5.02411431154308        3.27110174661334     
  0.559721465476386        4.97865941862303        7.26757487699180     
  0.979604715770182        5.38025211890587        3.27888562842158     
   5.39998038926806        5.03396675115370        7.18036130094346     
   6.60308346606962        4.91214899487430        1.69397719387856     
   2.71057263888045        5.04284540268647        5.56171203401014     
   2.71858176819478        5.25914356245067       0.891525916237550     
   6.64293212668032        5.14890343607483        4.84563031340867     
  0.668147352054964        1.19403180147108        3.46479889921080     
   4.62954686257353       0.766865430679591        7.35100734528524     
   4.89660677546609        1.37591853103075        3.35723958078412     
  0.896273425199099        1.50825775805438        7.40711578596829     
   2.71962281160045        1.18497963690062        1.69432951422980     
   6.56524671107620        1.10095231836775        5.26457697189232     
   6.58926685546321        1.43621932600297        1.06037036048367     
   2.74643595567177        1.27085196201602        5.23953359651815     
  0.597642334714201        7.03218238302455        1.12937405192260     
   4.38251727318405        7.09742783644143        5.20687291846031     
  0.833581867853002        3.29804798149550        1.87971568535420     
   4.76411666544922        3.17641726328016        5.45666073374731     
   4.28531456626046        3.13308384024071        1.13965395188356     
  0.783443799032520        3.13315895556799        5.18454248143137     
  0.933519565023144        7.04250079629661        5.19423367778564     
   4.76707144117601        7.19184704744350        1.41859769175747     
==================================================
     Total energy (eV)
--------------------------------------------------
  -276.833048309913     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  7.256113380865586E-002  0.208734998816301      -0.367615045253698     
 -0.669232866719015       0.255532703278579       0.694775960378100     
 -0.214451343087440      -0.428991409944073       0.184139082828422     
 -0.143837935124814       0.391072299718215       0.912784800321945     
  -1.29997326622434       -1.49453643348267       0.130074314446624     
 -0.455996216827173        1.08028502055418       0.801806550840372     
 -0.917670996310970      -1.794355250695730E-002 -0.538695904194158     
  0.958024343939254       0.725881229261915       0.508906194263680     
  -1.61759441690510       0.668283727503216      -0.608375829683931     
  0.496967715347019      -0.315685166145866        1.48152943430559     
   1.40566236165573       -1.32202384981294       -1.96326488250966     
 -7.605849574072731E-003  -1.12755966730639      -0.834139800081588     
 -0.225685779959190      -0.612699255591739      -0.432756210789058     
   2.26783608413604      -0.649229474629531       0.245716188501842     
  0.542148637747242      -0.475647323157316       0.954903718953312     
   1.90412557856615      -0.821338968860955      -0.869714854043144     
  0.875378781566788        1.16466032253489       0.147963337359015     
 -0.335379570214766      -0.316320786872002      -0.527708709308669     
  0.896330026283489       0.427699345110982        1.08172905960511     
  -1.71846354841704       0.297450220409325       0.253084969347069     
 -0.133447658078132       0.517154856722742      -0.220423218199001     
  0.665811811511224      -5.365582312695925E-002 -0.288746688552467     
  0.506046581507480      -9.076527786268747E-002  0.816197926116591     
 -0.886538021162729       0.407329367103826      -0.343433662022422     
 -0.569930481156665      -0.878582770505466      -0.595122932135137     
 -0.511596143643238        1.27526531942739      -0.864078802677371     
 -0.324369654998042       0.368003764778042       0.587675550582037     
  0.352590267729339      -0.636302477785075      -0.894251278797019     
  0.114411367685806      -0.484714304103617      -5.638319297800662E-002
 -0.455644222020458      -0.496441302401045       0.539637920398614     
 -0.356504751461624       0.109040313960292       0.510925855531349     
  -1.68035035515448       0.445159059563951      -8.411275767848043E-002
 -0.329209532429391        2.53094202741206      -8.819338175923920E-002
  0.928472572674421      -0.952884255757350      -0.597276762929779     
  0.274695791752729       -1.37243988125453      -0.826477923990241     
 -0.123391832020962       0.654768706640668      -0.248337033233555     
  0.868373838457261        1.09165794454296       0.220713100132386     
 -0.261896849715023       0.875790191934981       4.457476397321341E-002
 -0.374598848309425        1.18189194821151       0.712019823957729     
  0.485561592399509       -2.12701579298573       0.416456076811429     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   56.5015609447167        65.9391187309952        39.5951504847640     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   13.4278965808101        12.5444194616099        30.4593215154082     
**************************************************
     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
--------------------------------------------------
  1.853284164082376E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.76710189053554      -4.104109538073308E-002 -0.229894986975680     
 -1.043397897424385E-011   7.82475858881449      -0.197951015230283     
  2.301682939685885E-012  3.924667881416578E-012   7.76481249798782     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.60080092416884        7.06855616964651        3.20037790975618     
   2.70360658552515        7.06048677506684        7.06607554099886     
   6.68705429058978        3.14005917199526        3.29099726267945     
   2.68869540368492        3.15011312510252        7.05874844872584     
   2.87964245693891        3.31685973921804        3.33849340536045     
   6.74955853558635        3.00661549325213        6.92773253324761     
   2.92569472107718        7.14868224171853        3.24501074114866     
   6.54332104609269        7.01591258179080        6.88361406245348     
   4.73530084432159        5.07135901910745        1.31335486879376     
  0.781744772146730        5.13674347247543        5.22630431574133     
  0.710498959703392        5.18941379835538        1.44107368253378     
   4.68353823923029        5.16867035466153        5.31653762313984     
   4.66392912439875        1.27583668692407        1.43713492106699     
  0.709413642399504        1.21431527570070        5.37747037759218     
  0.754401137049826        1.31927462466907        1.52184431389241     
   4.58146546315820        1.22540476864393        5.39798625176470     
   4.34243789204724        5.03726059599750        3.29252806795717     
  0.533518281178797        4.97664751306574        7.25399353678684     
  0.977984660408758        5.36987019248736        3.27703871702975     
   5.41079699735582        5.01020053658955        7.20503850366843     
   6.63575525223913        4.91415676337904        1.69968310646592     
   2.70990995328646        5.02290684855294        5.56723874650325     
   2.69165329959327        5.20313028308849       0.883496261090527     
   6.65928311822008        5.13153018780243        4.92998056556680     
  0.689502791411157        1.14200549370908        3.47780339156414     
   4.61685160892073       0.748560951455162        7.32787642994665     
   4.89423062175711        1.34823836878628        3.32947016628249     
  0.932083548669624        1.50230284022930        7.35915896695505     
   2.69568038974772        1.17585448798148        1.69431089815040     
   6.55561388410314        1.11878711072943        5.28820167489541     
   6.62042650905482        1.39380343315422        1.08272954569661     
   2.74419811867269        1.25053885172985        5.23322026002944     
  0.599277779076580        7.05272777996562        1.16411834932144     
   4.37496258602237        7.06709958062026        5.15861035970510     
  0.761865521071045        3.25667287764291        1.87784756231784     
   4.72029193486032        3.14257239114294        5.48268921901137     
   4.30543627872811        3.16851846872148        1.11520788097290     
  0.739684073428584        3.13528338954078        5.14891058746411     
  0.910537922391973        7.07936718734210        5.20803442118049     
   4.78848201685515        7.09163412373148        1.44778161989825     
==================================================
     Total energy (eV)
--------------------------------------------------
  -277.075901519660     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.177829854852129       7.149643104439103E-002 -0.373187061522573     
 -0.648607776384066       0.133915723948149       0.622411101572595     
 -0.472824854257734      -0.360308219824301      -1.419402137542319E-002
 -7.233160983307786E-002  0.378873758364920       0.746702987619928     
  -1.30466459303289       -1.28737876893411       4.001723934580664E-002
 -0.375913654684984       0.681977084981269       0.750607691581277     
  -1.07284221745674      -2.937439910102000E-002 -0.526990124081911     
  0.941971121888240       0.645913807996656       0.628464422714645     
 -0.926034091573162       0.709944787477247      -0.852463590303107     
  0.716344949963743      -0.100542122261260        1.30572478165206     
   1.41937897441336       -1.22433780252438       -1.94862238963407     
  0.285888714549554       -1.93994060089672      -0.622992915234011     
 -0.108142137395151       -1.04309788017235      -0.634404261898513     
   2.05993957316325      -0.304114595180489       0.300398061090467     
  0.427825026355483      -0.733555931573371       0.781621615502202     
   1.87335120821211       -1.08114382549896      -0.882340057663569     
  0.509253980867924       0.784897112720272       0.184346933530453     
 -0.122928825379798      -0.198852799668419      -0.406150432635046     
   1.03035696193498       0.431677599943300        1.42650110046526     
  -1.91989527717006       0.647459099063302       1.179800833576584E-002
 -0.737836369605964       0.452429264282195       2.330787054985217E-002
  0.528470333533598       0.115980687543772      -0.318596804682590     
  0.360271846128119       0.124926702271854       0.887533691263575     
  -1.34921255306788       0.467426236720213      -0.729665788906551     
 -0.646109442499997      -0.694599436341910      -0.848995659746491     
 -0.451840002463800        1.29131427740898      -0.665058805339299     
 -0.305781664510208       0.424329884772719       0.920262595268926     
  5.319115455193272E-002 -0.572228008486400      -0.452593329312377     
  0.398409429434605      -0.345963884778014      -0.136616750786779     
 -0.241507549871090      -0.547086784254194       0.388431951051994     
 -0.674010216146824       2.973594906863054E-002  0.302402123139087     
  -1.75232777234319       0.428412109782167      -0.167068768924532     
 -0.163456039362417        1.78341581419770      -0.179180931207482     
  0.964246811947373      -0.204488037654586      -0.212892617890027     
  0.694584456171299      -0.577495646085143      -0.784389311404564     
 -3.792622604877556E-003   1.13561855208616      -0.247643228117940     
  0.831414314233586       3.674095203525710E-002  0.522771132287591     
  4.910755732730893E-002  0.864918966025675       0.207673707572787     
 -0.271998222409203       0.332056878224833       0.773013629788723     
  0.302945914617439      -0.730588499946901       0.181045290199803     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   63.4786655529472        55.7285241496109        46.8005927494675     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   14.7066785119556        12.5281800916015        31.0413604423438     
**************************************************
     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
--------------------------------------------------
  1.853284164082376E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.76805718851831      -4.742324947130801E-002 -0.226444154900069     
 -1.043704778510100E-011   7.83575219357780      -0.170463553556011     
  2.296930119971185E-012  3.922709380699637E-012   7.74596158060139     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.59163862990468        7.07519403653735        3.22714955016885     
   2.69309254455701        7.07116581301590        7.08155328839283     
   6.70538068043330        3.13792105061097        3.32113509342565     
   2.67624961601035        3.14940727099262        7.08252558977192     
   2.88086525704321        3.31265660051832        3.35353795539713     
   6.74306167309838        3.03371107641305        6.95057211598192     
   2.92089871684695        7.14644943242926        3.23728397945598     
   6.54586670593866        7.01563806485857        6.89677103740071     
   4.72939176421081        5.06590609525909        1.34503446597771     
  0.783187365109104        5.14418627124562        5.24483576982931     
  0.717209105043282        5.18862236324525        1.43950022795099     
   4.67439599094128        5.17866638659741        5.33328463716855     
   4.66238911777083        1.26819853676173        1.43514896083729     
  0.715912686799715        1.20894231672191        5.37507576346280     
  0.757821202391326        1.31354024015284        1.52493067127733     
   4.58432130359549        1.20714258169397        5.38655496935224     
   4.37839612664737        5.06656920513003        3.31088569416928     
  0.507470883986629        4.97497658290769        7.23329027973522     
  0.991176449695632        5.36896662592130        3.29202146086464     
   5.39480843024264        4.99977201780002        7.23466507790076     
   6.65610311969800        4.92425678369867        1.70146528951307     
   2.71821514943185        5.00311191639854        5.56824163052009     
   2.67618987265538        5.14587582715377       0.883053433926258     
   6.65355307868015        5.11947539935737        5.00489383711584     
  0.699740355677202        1.08034440005529        3.47766658024254     
   4.59857738222373       0.749980531263655        7.29754250710499     
   4.88621848385596        1.32293747964991        3.32062909434822     
  0.967081173853933        1.49145631720899        7.30721806512682     
   2.68043781686175        1.15992234120243        1.69298019363923     
   6.55040320326444        1.12916900754899        5.31705548969835     
   6.64388115704329        1.35619495208354        1.10914701367687     
   2.71591227824415        1.23891097231800        5.22628696108964     
  0.601397814987671        7.10123643867760        1.19372617600958     
   4.38282383875141        7.03867089952294        5.10534034447863     
  0.698023122221422        3.21209911964656        1.86774222305718     
   4.67402061920845        3.12030145654437        5.50534385179654     
   4.33818581744661        3.20561151112261        1.09933173894020     
  0.701495938549357        3.15454273964548        5.12314527360261     
  0.884033043806396        7.12303801313715        5.23355475424809     
   4.81545232330337        6.98817051498725        1.47930809565122     
==================================================
     Total energy (eV)
--------------------------------------------------
  -277.177567205996     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.263927100266878      -5.483719739424351E-002 -0.358350376213734     
 -0.605223045278375       7.361949620140860E-002  0.492248405051286     
 -0.828335342354002      -0.302472040326436      -0.250289943487226     
  7.632441128901331E-002  0.290105326525819       0.530392692090410     
  -1.13616690023246       -1.02891890677769       3.346480957259486E-002
 -0.409809834685193       0.300621209921294       0.677864277183987     
  -1.19339687728898       2.563650334496815E-002 -0.447358570114086     
  0.859224566908209       0.571636207458624       0.727458628473033     
 -0.341908742874251       0.448336766437814      -0.971536082817141     
  0.642447950245395       0.187975821525570       0.976005787890046     
   1.29377163005348      -0.755358555876024       -1.52321756905335     
  0.507668842995777       -2.58513235505574      -0.423237025920455     
 -2.725552911795621E-002 -0.994078346288862      -0.864065635025419     
   1.63662953433874       0.307265623426262       6.277854756676568E-004
  0.430005468041750       -1.04553564367373       0.425239961891317     
   1.22107299980805      -0.996449888787743       -1.10721988363975     
  6.487136592543948E-002  0.170658039968485       0.416121587175514     
  0.155760668773189      -2.363052224548654E-002  6.861419399883031E-003
  0.995565132679196       0.310210760866970        1.16373612414570     
  -1.89385724481573       0.948187877059604      -0.499352761956613     
  -1.06034101638477       0.370150143035316       0.211740432920510     
  0.236409666285940       0.296843643151578      -0.291406673811130     
  0.266888490700645       0.447548564450310       0.972576840356850     
  -1.25835871764199       0.513094975480177       -1.01924107960134     
 -0.689422724812335      -0.418847615559889      -0.959095422398294     
 -0.357303955137862        1.06109600817170      -0.227847155557533     
 -0.244998649500299       0.446371659190386        1.06176048324178     
 -0.235076967918719      -0.520731265685021       0.448984258139636     
  0.754483818710786      -0.187630390364420      -0.189313427148975     
 -1.783177910704034E-002 -0.528395313863891       0.259834015372686     
  -1.17889959830346      -9.954331792985233E-003  8.055877543485347E-002
  -1.01390075348498       0.355255697434678      -0.232822174764578     
  8.637192069021041E-003  0.462706464171518      -0.269950181921512     
  0.949435490230830       0.641465349746232       0.204662434825668     
   1.02255131309062       0.461643024353544      -0.729747425226367     
  0.128678069264287        1.21927588358276      -0.255811921379918     
  0.739596138203013       -1.36629770724196       0.777238629322951     
  0.373821482286597       0.509073932318722       0.372063480930120     
 -0.199261801107347      -0.634702068648491       0.865428224778680     
  6.555441621214461E-002   1.03607924433487      -8.600593755107876E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   66.4667569342721        51.2228952069609        54.1976287961068     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   15.6541265500743        12.7772568204623        30.0746309088776     
**************************************************
     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
--------------------------------------------------
  1.912146898365710E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.77083467365794      -5.237367416161919E-002 -0.221080435762801     
 -1.044536853636282E-011   7.84834175160396      -0.144308748268573     
  2.293113361523069E-012  3.920992599913332E-012   7.72887480148421     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.58501208612478        7.08527970475293        3.25475585390960     
   2.68099096580162        7.08515889900983        7.10205520210503     
   6.72195582417017        3.13554224152175        3.35197128625092     
   2.66269729583231        3.14999038657962        7.11021166886872     
   2.88009610425135        3.30680114174739        3.36924344444009     
   6.73669503644395        3.06206987025635        6.97979722082356     
   2.91389468009488        7.14765772283803        3.22920350666906     
   6.55182978135758        7.02010153564320        6.91467555973018     
   4.72448593552414        5.06414324388975        1.37588762616084     
  0.787932191145847        5.15269135561573        5.26422993904502     
  0.727476876679278        5.18767966665644        1.43339168065013     
   4.66761113692491        5.18471177705343        5.35121890237187     
   4.66331899665733        1.25960401245671        1.43064766245986     
  0.726574004386837        1.20537101753989        5.37342096954730     
  0.762404994952355        1.30490301279849        1.53061047783182     
   4.59178457355893        1.18654254464130        5.37378208149116     
   4.41795938557183        5.10053077676126        3.33110515890930     
  0.482725402484337        4.97518428598617        7.21050618497464     
   1.02061718388069        5.36979205864729        3.32425190568785     
   5.35150368009593        5.00610802859343        7.26406721683416     
   6.66015967982633        4.93999105550810        1.70499846296115     
   2.73101773738342        4.98863966012904        5.56774398970544     
   2.67194360251837        5.09737819405157       0.900679362300594     
   6.62996177418923        5.11273341715782        5.06869009425773     
  0.702050510894632        1.00963841479666        3.46281179790298     
   4.57799714947210       0.765540612114500        7.26366007774267     
   4.87277567552011        1.30369276379986        3.33198240672869     
  0.996059176237218        1.47160386032698        7.26408838733661     
   2.67587552520101        1.14362155258421        1.69450075486183     
   6.54941048218348        1.12974536104392        5.35244797489271     
   6.65034561707531        1.32514781076687        1.13792530934741     
   2.67382573713080        1.23640677227215        5.21232907550670     
  0.603726599378457        7.16212301464237        1.22221970441308     
   4.40308048218953        7.02558968030711        5.05915658675413     
  0.653174207837509        3.17521716699631        1.84813823370280     
   4.63328748198417        3.11106074523339        5.52690288065589     
   4.38031370470307        3.22288170068219        1.09748282648113     
  0.673230398266037        3.18439302204751        5.10458617290000     
  0.856446827960977        7.15564945645801        5.27509150853127     
   4.84813441212204        6.90236722856936        1.50693306851125     
==================================================
     Total energy (eV)
--------------------------------------------------
  -277.056586165098     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.306165003108237      -0.170630917380324      -0.332181634931185     
 -0.511431209144380       5.256517735914600E-002  0.353587859616535     
  -1.19562449892268      -0.222849640120594      -0.541022047055758     
  0.278892980854886       0.169671948760024       0.324813644231243     
 -0.914433588078333      -0.812396395618631       5.172890010584956E-002
 -0.541875760479912      -1.011617698242446E-002  0.591714620337018     
  -1.21362957635895       7.702608154171219E-002 -0.311324572192971     
  0.723691004832109       0.510583476394883       0.800993868189017     
 -8.271626094710299E-002 -0.377297111407311      -0.821708221181035     
  0.289177454390231       0.486166261979614       0.572041729571916     
  0.921755225058527      -0.354758056091585      -0.613496034152913     
  0.496788565106853       -2.92062598098743      -0.453718212477021     
  7.673762152718934E-002 -0.752751094518561      -0.779213236958535     
   1.01069275428560       0.724096688474492      -0.585376696302828     
  0.283836943952080       -1.28259517503468       9.688104898760577E-002
  0.423549770417441      -0.513976858011096       -1.28272999590518     
 -0.198190591823747      -0.384861535626898       0.548333344089546     
  0.438521121835923       0.167702852781689       0.411629645566888     
  0.796720796037969       0.148013473842414       0.530652104509635     
  -1.61455548646212        1.04944009469040      -0.955695260208224     
 -0.849022150579659       0.260681346339252       0.322095346250042     
  8.584279068524125E-002  0.409316111039931      -0.165803315967831     
  0.228155895347902       0.754775073142668       0.974704175842327     
 -0.879325784265470       0.502574795966764       -1.18436613075214     
 -0.704093780384482      -5.888584036444613E-002 -0.695587016305330     
 -0.305603023406933       0.723773269975282       0.296920162003044     
 -0.176550176970214       0.409675960001556       0.823913041821197     
 -0.423864209537404      -0.381751830213600        1.28417280010284     
  0.968681830103622      -4.035082517113636E-002 -0.255017159405255     
  0.187839458547430      -0.422297133760094       0.155125653145297     
  -1.35895362353407      -2.295016660590456E-002 -7.765146961921258E-002
  9.444689569791402E-002  0.292817247509207      -0.288343049002236     
  0.154732471504949      -0.802854689588438      -0.441878197063172     
  0.868432641794058        1.36821173067916       0.469759196215995     
   1.18937329072485        1.29694664062839      -0.635032645956755     
  0.250029826282839       0.801751167692511      -0.285470986513009     
  0.552592724834116       -2.39658303065540       0.869599818399421     
  0.692981981730574      -6.570739392457917E-002  0.578033886037188     
 -0.176669795996259       -1.22319588278879       0.927158256001534     
 -0.169208849446022        3.00957661828516      -0.277636610126217     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   64.8294636132924        54.2149929380035        59.3899522551840     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   16.7545492373705        11.5283289926241        28.7674152786504     
**************************************************
     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
--------------------------------------------------
  1.912146898365710E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.82987657486440       0.118057200526688      -3.612222770782027E-002
 -1.118688784260547E-011   7.90196442847391       0.248134024921450     
  2.294810630003200E-012  3.481228072186097E-012   7.96160860313539     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.28953971238058        7.43294977006157        5.21220147357571     
   2.59166067265100        7.15824388128370        1.44817809816834     
   6.65924149805802        3.46919122157956        4.99689012316414     
   2.68673724646685        3.19359385635327        1.23414052280749     
   2.85639662720296        3.39786316648615        5.24653455930325     
   6.33138471817247        3.25744975332484       0.988080847093473     
   2.65178721101461        7.12184681065707        5.21206093115782     
   6.57067829195276        7.38029294304959        1.27000763693184     
   4.54568972554930        5.35454829024928        3.00393414661014     
  0.623388631078730        5.37146383280764        7.23050947784811     
  0.690898161315217        5.26471480468519        3.11378118177828     
   4.53056668920051        5.46276010281913        7.02489085224020     
   4.44114948326512        1.48033371317359        3.12824404389619     
  0.514150041073126        1.29734044267126        7.07583623727326     
  0.616900571057383        1.23929432578681        3.10183665085936     
   4.36452887450251        1.45342430786782        7.02274906657067     
   4.57507545330841        5.28852116454174        5.12911277485504     
  0.534579448393197        5.58554993314748        1.17314036924521     
  0.901996411329434        5.05876863219087        5.19930250772369     
   4.60755181285848        5.57700046483141        1.08982996583689     
   6.60858328527227        5.77965504988625        3.31496258265839     
   2.48575067755363        4.93252081847577        7.19984082625754     
   2.67156190666774        5.02449212970492        2.97009055044113     
   6.54656587627042        5.59382329191654        7.09421842340817     
  0.448221904011083        1.62466508311837        5.03766772431805     
   4.26557440391835        1.16160040950503        1.03339809241092     
   4.68862332979749        1.78946152595487        5.08827358503686     
  0.443713445553156        1.03272220692797        1.05590920259407     
   2.47571246822161        1.61584955568732        3.67397872620947     
   6.38640165783223        1.15047431106613        7.21922329486316     
   6.32948287670613        1.36315072170487        3.01497091420990     
   2.47802313902115        1.77325999624249        7.17507703654990     
  0.828544088758569        7.19947695892123        3.50699213998677     
   4.28115991491444        7.39375398954872        6.93011829509981     
  0.404817167699889        3.21523175431368        2.78082438681002     
   4.59831332373249        3.33832636046523        7.20323804738187     
   4.79968830301477        3.45089976782135        2.92248227542029     
  0.395176887253060        3.39304085786627        7.22126512792370     
   1.12936248258496        7.31316478584325        7.06301997803519     
   4.27849353967605        7.35274778780744        3.37911248875882     
==================================================
     Total energy (eV)
--------------------------------------------------
  -276.383854767271     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.471788761409070       0.166154106977224      -0.252217584575280     
 -0.150632525009098       0.527487766320292      -0.954345338538908     
 -0.222777889771076       0.591785159034585      -6.483367647103237E-002
 -0.879776637274786       0.384961659305772      -0.469820146469703     
  -1.40076880943324       0.550069068248013      -9.737385152721774E-002
  0.975908888883714      -1.649041659192407E-002  0.133421022105773     
 -0.883560834165172       0.117108637676879      -0.513248132702806     
  -1.16555786181921      -0.300437649854250       0.442957596916542     
   1.85500935938859        1.12120018060788        2.16740497792406     
  0.879307254106729       -1.41449633928272       -1.98216083954207     
 -0.691382328557802      -0.794675009513169        1.63574606592365     
 -0.454687696938487       -1.90018537796949        2.55197670319291     
 -0.352612473904153      -0.930721990177358      -0.326691898607236     
   1.49089834453715        1.32497625812803      -0.917980917741094     
 -0.958510807060031        1.80621265720904       0.506729178205821     
   1.46379979205649       -1.33228881490583       0.178820586634272     
 -0.136281375113932      -0.207962661015284       -1.24546084296483     
  0.195315507848540       9.785786141392666E-003  0.596433018905006     
 -0.487134416614893       0.305284668219219      -0.884923964085711     
  0.113183472594107       5.418207472588154E-002 -0.409598610710274     
 -0.787322536973067      -0.800557798301253      -0.378459184125150     
   1.77786101988592       0.984829475325096       0.613924217964241     
  -1.27292269680271       8.424356666199384E-002  1.734605043386820E-002
  -1.05246827853373       0.821179792191588      -0.368071845633734     
 -0.320813871683733      -0.976789369359804       0.973987132080996     
  1.209727224959281E-002  0.364398790712072        1.06518209128635     
  0.267393871296404      -0.654519546148944      -0.162048686091804     
   1.06966731580902       0.158236549045307       0.678935933076536     
  0.980633292031633      -0.768623808451549       -1.94798268657718     
  0.232395967925636       0.140612733038935      -0.665174416867879     
   1.55682000443351      -0.763230174462642      -0.527857454938059     
 -0.895866827202897      -0.531550616744684      -0.569646581774200     
  0.397258514453674       0.585605572077255      -0.289589094289952     
  5.201833035014718E-002  0.403552012166308       0.187753544515338     
  9.727952527151817E-002  0.685203631345628       3.226995977793250E-002
  0.499155607640110        1.37196710753771       0.312733068867674     
 -0.199432565549910      -0.375630286274898      -0.149206192389061     
 -0.872489857249764       -1.08872862824752       0.570056078217088     
  -1.25168436057723       0.150858628351138       0.465788748229606     
  4.918842647751436E-002  0.142304140203121       4.326295319989180E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.718625725659283       -33.3059753523267       -32.5342915266273     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -15.2136537155763       -18.9739950566425        8.86678830618112     
**************************************************
     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
--------------------------------------------------
  1.912146898365710E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.81974883388748       0.109444358674550      -4.972609183535985E-002
 -1.117172304608751E-011   7.89728363782171       0.263225236909956     
  2.289429168730193E-012  3.473884798790582E-012   7.95793294049574     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.28828647981950        7.42692476426880        5.23445897915717     
   2.59374255830541        7.16225631254404        1.44237185636239     
   6.66958748186900        3.46821151227670        4.98332376599104     
   2.68867641948622        3.20210945608178        1.23336817024722     
   2.87907245267952        3.38742389124407        5.23430371602275     
   6.30101733514135        3.26343420971911       0.966337160713258     
   2.63278446942819        7.10415004386754        5.21929296797801     
   6.54966813210237        7.37828916744923        1.27126220151276     
   4.53951882493859        5.34034098570829        3.01834705680338     
  0.619871071128341        5.38761734963080        7.24167780742411     
  0.704393566816595        5.25610934217828        3.12224716454413     
   4.52827835090185        5.45066832412894        7.01363704426569     
   4.43644993897190        1.47706612583400        3.11873955694657     
  0.530789408521389        1.28838550808825        7.07333282632223     
  0.626531299563618        1.23681540385228        3.09209544540222     
   4.36900115123811        1.44207790859186        7.00757143474448     
   4.55142773778261        5.28357342211978        5.10243863478216     
  0.533618463717742        5.53038474799853        1.25290633604817     
  0.948310009446066        5.04566658349001        5.20777581233893     
   4.61161400234734        5.57977316394415        1.14154146485573     
   6.59204674734818        5.72448700778139        3.33267779495620     
   2.41863912564924        5.00085893588539        7.13741309796080     
   2.67311110816137        4.97912081631884        3.02758346709869     
   6.49250248595799        5.58672191458026        7.03584914903130     
  0.412244489079800        1.56906011145035        5.07684891717589     
   4.23876906366150        1.12714270343172        1.05899911929748     
   4.64823575104817        1.78096617340749        5.08790948573875     
  0.410860995096648        1.01376173734167        1.11272238604946     
   2.46543272999781        1.61229057760159        3.71318662736071     
   6.41375191324523        1.15206498550874        7.19776545141120     
   6.34438487925820        1.33814218659963        2.97832444801956     
   2.46123156915131        1.75071736611805        7.18804738983465     
  0.825814246204052        7.23951515451517        3.48935406571684     
   4.32337848473918        7.41842430124648        6.92272841475051     
  0.428893851513890        3.20465059042619        2.79386832152538     
   4.55189936179357        3.37080773954584        7.17276597506372     
   4.82661283095202        3.42270295057764        2.89387332536971     
  0.414344996373677        3.40371548352857        7.23301297744782     
   1.11524951449445        7.33105487126101        7.07269472355060     
   4.23375909637956        7.31333991018931        3.34043944992300     
==================================================
     Total energy (eV)
--------------------------------------------------
  -276.150656538812     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.481119020022291       0.226222628389304      -0.448808115478300     
 -0.236442078526450       0.459441575045029      -0.924638556945840     
 -0.200351411790121       0.533703193821014      -2.235141453239338E-002
 -0.916636647829488       0.318356655132222      -0.548700713020906     
  -1.62806777091282       0.729046791353086       6.880677952626006E-002
   1.21776786874149      -6.577181011130209E-002  4.657805534266317E-002
 -0.682462716408678       0.140908158252612      -0.445536208908261     
  -1.18379750798714      -0.439275701021951       0.517241001064114     
   1.91532409513097       0.888120686276753        2.45749953208709     
 -0.296578107736656       -1.58463776564651       -1.62720270221956     
 -0.900186251253739      -0.775740232304474        2.44686523673129     
 -0.859540968037409       -1.31166321494455        2.43772096268255     
 -0.162774111761604       -1.37132888700327      -0.206078377239931     
   1.29941218902393        1.64175829660363      -0.418607363996145     
 -0.949886502961015        2.12429244754183       0.928618207855614     
   1.14167673686612      -0.843974707592748       0.588205219405798     
 -0.111550557032255      -0.181329463636380      -0.881928393756714     
  4.651236347481309E-002  0.313721786957737       -1.01295688075540     
 -0.904315802423456       0.478880905305132       -1.13588297009696     
 -5.891637793466780E-004 -5.702424123359290E-002  -1.31651231095953     
 -0.650940898731587      -0.515627578630471      -0.344499420712552     
   3.09398688344148       0.626088743709871        1.10453843906639     
  -1.03010483124380       0.123743965554904      -0.209732726446145     
 -8.233587087123539E-002  0.671721573338078      -7.994139193951071E-002
 -0.255915257772087      -0.790257199181456       0.553531202538050     
  0.125923818150962       0.687988253371343       0.592477670707165     
  0.754195006451938      -0.588228372375140      -0.447390443512907     
   1.29465273712741       0.338264785264741      -0.285534628016420     
   1.09971969903957      -0.863602012009260       -2.07097665612786     
 -0.153853213404809       0.191196411444177      -0.569098014149981     
  0.890947290117514      -0.724578336492558      -0.375154587974284     
 -0.487736818888738      -0.454322009799694      -0.519826090871320     
  0.431602914594317      -0.515152874245308      -9.429509364290657E-002
 -0.135415527077649      -0.185572683364620       0.147664603089609     
 -8.194852697680237E-003  0.798347902195766       7.880158724982494E-002
  0.533137734565911       0.820611333760303       0.541678153742444     
 -0.411844084224930      -0.138886882368639       5.389305540131339E-003
  -1.00549754361387       -1.18339558693446       0.585870627507521     
  -1.20138894792741      -2.099665192586832E-002  0.559626207516505     
  0.125977965603058       0.497838468495195       0.323916148183911     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   9.46880241015523       -27.8778915665821       -26.9953269060999     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -13.2297788787388       -21.5570012474233        10.8778426878314     
**************************************************
     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
--------------------------------------------------
  1.912146898365710E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.81184587199711       0.100753763244089      -6.352371683490432E-002
 -1.116364236660334E-011   7.89172039214024       0.278179195698139     
  2.292450266368866E-012  3.471760219722479E-012   7.95493547181442     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.28994766491927        7.42050033290502        5.25574133389023     
   2.59568775616018        7.16722423084930        1.43296065151698     
   6.68314401996914        3.46719792477500        4.97026055889939     
   2.68918085687680        3.21113688819031        1.23107097895692     
   2.89757179962063        3.37783559884901        5.22311533090894     
   6.27553034018928        3.26947910385755       0.943269080032438     
   2.61370706291953        7.08666253158442        5.22458904635558     
   6.52628721442725        7.37270007839726        1.27431064644276     
   4.54035813940547        5.32839270256853        3.03855530870100     
  0.615143303599823        5.39840283749579        7.24732209661258     
  0.716655106416804        5.24514948161959        3.13508184405672     
   4.52602503498726        5.43546100855583        7.00726064806630     
   4.43277315087581        1.47063830217659        3.11029454161945     
  0.549666627692108        1.28224405704627        7.06849602863567     
  0.632773041301483        1.23917814320915        3.08314762064590     
   4.37672819921846        1.42823628997742        6.99322976593266     
   4.52796346149174        5.27505186679291        5.06400884225591     
  0.534205100985332        5.47851672779560        1.31809079654508     
  0.980959021852931        5.03879554317089        5.19935771199512     
   4.61567426625054        5.58052007770247        1.17440967776973     
   6.56538363427899        5.66356796225281        3.34150694916818     
   2.39655644721416        5.07912637499929        7.09123151032724     
   2.66020493741023        4.93398520901738        3.08326405415479     
   6.44381228345354        5.58420576068951        6.97600502067376     
  0.369758686215450        1.50332471290228        5.12485996264733     
   4.21418563362144        1.10269760496696        1.09351000653079     
   4.62024098317343        1.75908779601882        5.08565661837583     
  0.397973236281251        1.00064955994643        1.16571414271578     
   2.46704173803908        1.59576183055461        3.72069586342417     
   6.44101356883424        1.15596739475923        7.16874861288987     
   6.37860563898765        1.29523124370688        2.94026711028862     
   2.44225145590685        1.72153151452886        7.18797191645532     
  0.830429201357107        7.26997640175442        3.47118282311479     
   4.36691516816583        7.43550150420134        6.91977137976878     
  0.457573638000324        3.20795854037392        2.81017630611213     
   4.51773147480744        3.41645829683524        7.14589025111755     
   4.84807528202812        3.38862620487532        2.86437141656444     
  0.420264496886935        3.39955699919300        7.25460820141302     
   1.08186582384126        7.34582202326854        7.09066927428681     
   4.19517730879071        7.27421578339230        3.30787562752203     
==================================================
     Total energy (eV)
--------------------------------------------------
  -275.857559509583     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.498969243896338       0.311943857215676      -0.658976429794576     
 -0.315970969239355       0.342503036942112      -0.885041352003312     
 -0.239850003296596       0.454706099137075       2.697057862290248E-002
 -0.909614472134105       0.268945930897426      -0.577417513455651     
  -1.76868102015547       0.803252302323229       0.154591011678515     
   1.39913255599487      -0.107936901390642      -2.568090841029529E-002
 -0.487968775769979       0.194698098730028      -0.340006807825171     
  -1.13123377417983      -0.468695099915841       0.528031783312638     
   1.64881936939399       0.526474400306394        2.27349366207823     
  -1.06549004891509       -1.81831322481452       -1.34673486159037     
  -1.14916524357955      -0.682900760740080        3.09062855827639     
  -1.24553249170479      -0.603091907494672        2.12629757679060     
  0.199112347717247       -1.71981509481326      -6.150132403037709E-002
  0.898998544997064        1.90082687381831       0.115749056098698     
 -0.942502546210836        2.36141239531408        1.34591616268125     
  0.936199263737776      -0.190393143698687       0.990466598103442     
 -8.316334540736249E-002 -0.190448003069139      -0.237864027385521     
 -8.012027013552608E-002  0.591300622250154       -2.35157168424390     
  -1.23856270664722       0.520146991786637       -1.11647264434493     
 -8.840616687837757E-002 -0.165877819419825       -1.74998243530679     
 -0.437904970636948      -0.218694317347542      -0.243524699968933     
   3.65247726964903       0.322817815282850        1.34467257393555     
 -0.355277620584156       0.142828499609786      -0.454820953231196     
  0.849279166751247       0.450961095183734       0.173620054678974     
 -0.129277526859799      -0.497570535561854      -0.112967559577991     
  0.248363546723279       0.978512479912482      -1.437059897735625E-002
   1.05026849580275      -0.476021026929082      -0.638679167294684     
   1.43149794797000       0.489785925733887       -1.18146970606101     
   1.04918276053739      -0.821759633563079       -2.02736643612028     
 -0.655214802149436       0.206364921404777      -0.342241119419786     
  0.114015670460072      -0.614680491474327      -0.191117729026975     
  0.168695502276153      -0.334567900323172      -0.464821352459122     
  0.477757898980498       -1.49338832183581       0.108781381210095     
 -0.379658675007618      -0.760805210738992       0.115331735924550     
 -0.140452365404082       0.741027753766049       0.136906743306416     
  0.535194922574956      -2.473373750001191E-002  0.707694616566185     
 -0.614814582935407       0.206625407258431       0.197016602367349     
 -0.928227596362870       -1.02899900687461       0.515137662892232     
 -0.968225800805909      -0.300234622737058       0.527791817794089     
  0.193130089494885       0.701531068974536       0.545879584320188     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   17.3648824609159       -16.4405419714080       -18.7605761831265     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -10.9121820725693       -24.5180923752617        11.9945428695622     
**************************************************
     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
--------------------------------------------------
  1.912146898365710E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.82423607276648       0.148890777253833      -9.017294294642913E-003
 -1.203498725386329E-011   7.93310371707934      -0.196841805302403     
  2.313891112044485E-012  3.696449270055613E-012   7.88205042316787     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.76065747081541        7.51165575979107        4.74225118223049     
   2.92210195850542        7.45878306863212       0.732469415330496     
   6.47654238916152        3.64027834392285        4.83927621239270     
   2.70013941640197        3.55618206752435       0.927775853866173     
   2.72589898047515        3.63999346412209        4.83033691715145     
   6.34505373589122        3.47426535617361       0.570785665512633     
   2.72473163016327        7.38389135644219        4.80066109305272     
   6.61210639130436        7.58726137519162       0.808734953445804     
   4.66767946892754        5.42822375837750        2.88003050768261     
  0.796999227422701        5.45924253954440        6.89421424877682     
  0.807857297307532        5.35518488396808        2.93330483121557     
   4.71454020411172        5.54572811644114        6.75934190110446     
   4.61852169712056        1.50529419675720        3.01120472169769     
  0.690968946297942        1.42772833584265        6.89545572607059     
  0.843670299121318        1.37930444837983        3.06079186892910     
   4.59574295229863        1.57286004800587        6.80490994033384     
   4.37341577128904        5.34344497852147        4.82269560843906     
  0.827595329359546        4.90455172112903        1.03976057891002     
  0.931724675444803        5.72785952832502        4.88319547470861     
   4.90573225512092        5.76028502277915       0.858911377798509     
   6.66967751352155        5.79133151015347        2.97017153051777     
   2.76456519907125        5.47749133433222        6.90569111138219     
   2.73725052311798        5.27766861804536        2.90209160898505     
   6.56727452234973        5.83117617433206        6.63942545586474     
  0.966287944629185        1.06505194734859        4.96012891037253     
   4.99057023149693        1.53827630018024       0.932813688081731     
   4.36710568269080        1.56498739290112        4.91577218344130     
  0.548464389344444        1.81497527909550       0.983202480216784     
   2.75107176882051        1.64755327526368        2.48381701158201     
   6.49634366013404        1.38674107451373        6.56571391487563     
   6.73169535798452        1.35400651944874        3.20588679489567     
   2.64195825570836        1.48465676443160        7.10555643398277     
   1.12991557158515        7.40619982054619        2.56450503183333     
   4.50590642178587        7.55646929620260        6.68492843575157     
  0.647546877510537        3.33354664499970        3.49679438245155     
   4.71663127690011        3.60606443206369        6.95805019256257     
   4.88344392694857        3.47878088986815        2.77927378001348     
  0.488576136790629        3.47897546226368        6.42529198780845     
  0.613548025949129        7.44158561968744        6.92209484558662     
   4.47464738557762        7.38478331875006        2.86433495238881     
==================================================
     Total energy (eV)
--------------------------------------------------
  -277.055997134692     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.298738571474185      -0.108087327991958       0.126913872995316     
 -0.374847493120705       0.273283017030067       0.532000230027986     
  0.263419684009624      -0.346372695121899      -0.336237581469893     
  0.475115588378378      -0.843868067864816      -0.238580781771647     
 -0.878220474267982      -0.741661746726316       0.566351052687754     
   2.54709384344411       0.556808207826206        2.22118081565824     
  0.611621316393743      -0.249920428006667      -4.371185428907095E-002
  0.194228270086154       2.383032912227960E-002  0.380278048263806     
   1.10855398576951        1.24917338098237      -0.874276292095230     
  -1.18870293006896      -0.861015462619789      -0.981144037292757     
 -0.905741893631060       6.070908837942737E-002 -6.636966921358220E-002
  -1.02235550963873        1.08135598272761       0.533498624732433     
   1.67895118295566      -0.336586560915881       -1.86115267209219     
 -9.351566890681583E-003   1.33299146316478       0.208557554772152     
 -0.928238752806948        1.38530346110224       -1.67920116774241     
 -0.100870905601660      -0.764895569060669        1.37211619722209     
   1.10013482543581       0.206632894685958       5.245307879468573E-002
  -1.13793034497598        1.16158526310717      -0.896820562601879     
 -0.175029722937466      -7.401185407498947E-002  5.817427175287790E-002
 -0.393220641156683      -0.774796043757811       0.179080735713669     
 -0.151949794893295      -0.483957267961778       8.497200516035268E-002
 -0.818138280261779      -0.321913312750955       0.466752098251900     
  0.121432112976588      -0.674955491792034      -0.567082337672493     
   1.50628926302642      -0.696596638340539      -5.410242868111586E-002
  0.153886661181066       0.263533921117431       3.516726670470087E-002
 -0.612767983873128      -0.564316313304870       0.302557421206758     
 -0.534676648986357       0.514860714684918      -0.597955770554348     
 -0.198180923121983      -0.454974505767993      -3.213202336799501E-002
 -0.282146196624199      -3.599365350672699E-002   1.08404998611054     
   1.18806744754206       0.951817762202606       0.189322049686473     
 -0.956695286776804      -0.154714372444600       1.537241421262693E-002
 -0.191539678949496       0.550604266701500       0.171646690341168     
 -0.489526655555753      -0.896075167307578      -0.192800223361680     
 -1.714651541079123E-004 -0.499424921029591      -0.400928914276396     
  0.432285182185853       0.662678406734596      -0.978460114354979     
  -1.07452865491414      -0.787165204414165       -1.28451463671495     
 -8.011987169514868E-002 -3.061720499988401E-002  0.118853642632974     
  0.806071890348601      -0.354150917550202        1.13721167091654     
  0.747861302773780      -0.383449249203315       0.947445897435405     
 -0.135005428469657        1.17060271430812       0.298148621906043     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   23.0840896009588       -33.3386656236858       -22.1773490664362     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -14.6211954917668        17.0322604376303        6.62476667109010     
**************************************************
     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
--------------------------------------------------
  1.959170622094656E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.82812155352358       0.142770972768180      -1.269460999328917E-002
 -1.204491502365503E-011   7.94052688369269      -0.191877476467877     
  2.320392611219984E-012  3.688846458383066E-012   7.87942194219545     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.76986625813020        7.51565138262057        4.76016320740100     
   2.92242108718698        7.46483336059013       0.713708356529142     
   6.51016164264999        3.65152242669449        4.81442470817416     
   2.68648870299487        3.56563824740631       0.942103177240979     
   2.74521209554501        3.63282401134823        4.81561542094759     
   6.34871367076817        3.47180929661797       0.556881956674776     
   2.69024462619246        7.39236024526684        4.79955705310736     
   6.60457166978064        7.60088620081837       0.831453386349240     
   4.69028194728374        5.44237311485070        2.88804262580813     
  0.788152856895140        5.47431983401032        6.90301935435119     
  0.787452667213672        5.36188291583750        2.94528889654049     
   4.71831179028986        5.54589779623907        6.77780241561028     
   4.63731823523669        1.50267488138678        3.00089454894552     
  0.688147427132443        1.42125617985423        6.88034491755087     
  0.859395655535865        1.36415200149179        3.03728458273536     
   4.61188511676996        1.55224666717944        6.80681553068590     
   4.36152850002858        5.32333285327061        4.86602771913332     
  0.781653934305058        4.92080062331929       0.994663316472159     
  0.973303331323709        5.72002953967443        4.89290717875465     
   4.93562088216244        5.79444777747845       0.854441250437253     
   6.66680327292490        5.80598940216292        2.97025314324599     
   2.81998907800854        5.48201967311406        6.89572592553425     
   2.74523659736857        5.29773701806117        2.91958426712153     
   6.61158420500279        5.77546351582015        6.62805740496550     
  0.999232401691739        1.11085233951379        4.94409617699418     
   5.02717839317114        1.51806315542424       0.960894808404730     
   4.36312761608252        1.54018147524114        4.89165647157791     
  0.516941081429136        1.85392162297256       0.997627515007266     
   2.81768073357502        1.68590894491681        2.45075993624883     
   6.50858965297719        1.32705953468652        6.57439143926797     
   6.74701070439376        1.35483782710075        3.23973644287170     
   2.69208019768008        1.49105313102464        7.10083300073581     
   1.14843152705513        7.43983595103286        2.58427952332727     
   4.44650674642833        7.57758499728696        6.66063415462805     
  0.642686394673025        3.33935343686958        3.47316722852803     
   4.71623102953686        3.55224196940605        6.95387483937734     
   4.88869954794798        3.44407392527113        2.82308834277963     
  0.529733130640016        3.50882070855836        6.46033998790559     
  0.585337072058002        7.43456841568571        6.86708646247886     
   4.43109433895871        7.40659324629969        2.92479640476483     
==================================================
     Total energy (eV)
--------------------------------------------------
  -276.759073348188     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.292118146145206      -0.232811080949046       2.484864483710858E-002
 -0.401509301013040       0.259140959443098       0.702344145878191     
  0.240782817885303      -0.371153378707999      -8.362061686576533E-002
  0.265201466061083      -0.627218600520430      -0.383883614192396     
  -1.00147964374769      -0.804060424876286       0.596304233576368     
   2.62436178718502       0.658067322813577        2.30864000815807     
  0.923914810337172      -0.336586807585199      -6.936408302520390E-003
  0.497894446714073      -3.950911052336016E-002  0.244890785302506     
  0.462680410332056        1.03355002652561      -0.477571055721009     
 -0.463216634745181       -1.19169874210183       -1.14285152485314     
 -0.171024357814432      -0.115926233835616      -0.516072062972102     
 -0.262826266739091       0.723956277256260       0.176677024064284     
   1.85089052590975      -0.556660310284167       -1.56222291910166     
  0.495041744383873        1.69682219986267       0.410994632383086     
  -1.00555623778683        2.23729300766990       -1.53791807826164     
 -9.922097386799621E-002 -0.478003413405462       0.918125959784002     
   1.40873514095287       0.372319842671548      -0.758070892849649     
 -0.866194549428539        1.23541988816412      -0.303589305108703     
 -0.476925797746692      -0.145631944432860       4.768892588501771E-002
 -0.480997703961716      -0.833438188771450       0.614939238555811     
  1.916851388025002E-002 -0.441672827189621       0.144551830857114     
  -1.96617026738310      -0.303576342616498       0.759099047031502     
 -0.246875496995054      -0.716916234046523      -0.756169585672458     
  0.707102429454601      -0.487076599256934      -6.802466820010077E-002
  5.718281832351844E-002  0.241192735029280       0.175212517673299     
 -0.616568823693419      -0.576316079329391      -3.993886081138335E-002
 -0.413804263355809       0.577459968303122       1.215944196873696E-002
  0.123496703282653      -0.865452773244847      -0.183643950748256     
  -1.20311442787256      -0.336799857574237        1.11225212776205     
   1.05003113196162        1.15760108190532       0.260746182373524     
 -0.832068463857766      -0.278302959185155      -7.083144612709659E-002
  -1.04337791875409       0.570387342886492       0.322786019683526     
 -0.501045071765041       -1.28797904786187      -0.367002717797385     
  0.457439571338507       -1.32853640321265      -0.272350506317875     
  0.542348049873072       0.752743530022784      -0.962455477761241     
  -1.02983992821592       0.143384194845649       -1.24348402334774     
  3.407525557904057E-002  0.728994284752952      -6.369230682283052E-002
  0.577349526865804      -0.694468931376858       0.835807536582776     
  0.888809441955209      -0.123695135868041        1.15546240718927     
  0.149419155192415       0.786218846367687      -2.634604482855023E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   20.1280323907091       -28.6857903552676       -23.9953357593539     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -13.4002503913778        16.3105694375981        7.42397964437616     
**************************************************
     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
--------------------------------------------------
  1.959170622094656E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.89064385073769      -1.913908694436369E-002  3.379698342452762E-002
 -1.197155401926825E-011   7.91129010761670       8.630941009853933E-002
  2.621267622525610E-012  4.487379323160349E-012   7.90756562806491     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.76199042819920        7.29107839732092        5.06781589810157     
   2.85954416324780        7.78364638528292       0.743370594185629     
   6.69374540515425        3.54959103873963        4.77692304287767     
   2.84253976042242        3.59322207398198       0.575089980220687     
   2.54769648051776        3.59799884592464        4.52473637067377     
   6.87536116749544        3.54590616998679       0.775364646526408     
   2.98548933930775        7.70957610898637        4.61885836194981     
   6.69457327785546        7.59825920257423        1.13531532178683     
   4.91327587800447        5.53300873168954        2.76650117069461     
  0.930615640965927        5.58773591165130        6.72785018526812     
  0.888836014306335        5.54805743840852        2.56041830715664     
   4.88385521482053        5.61442977790542        6.77544782664596     
   4.85407854897621        1.63806303166692        2.65012300699766     
  0.853103016182769        1.52075124211949        6.60800407836293     
  0.803263390100950        1.58549549508472        2.69689149767586     
   4.89456220879362        1.70078618192056        6.56348971843010     
   5.27277494901552        5.63628751207777        4.87768027545330     
   1.37497789734154        5.65854944853731       0.716671069351985     
  0.521038376339529        5.42799738600245        4.76813056498086     
   4.62957434495123        5.39752381315913       0.898867042768313     
   6.82387523384790        5.54345886531954        2.49013546733186     
   2.97207580541465        5.27147982571642        6.59937998958358     
   2.95943742670393        5.71112108252004        2.93902493249459     
   6.94072138451142        5.74027792204619        7.52050055743848     
  0.752043538145782        1.78176280419649        4.61549029628498     
   4.56052652820106        1.83514521622624       0.557169946436479     
   4.94875241917955        1.57473988720407        4.56600145116535     
   1.05986289673127        1.44331292127044       0.755755708857264     
   2.88301305670053        1.49015031444476        2.80241218882848     
   6.85350586225395        1.34186338807498        6.67989828228254     
   6.74826320927809        1.72340115691754        2.53652402907216     
   2.87861655138899        1.60875730658345        6.41638777817448     
  0.843343245256887        7.53986072383243        2.86769739248306     
   4.65231037402019        7.63515027518746        6.91679066597281     
  0.696596565373551        3.61529913995966        2.47922748061756     
   5.24678045554234        3.61458457707090        6.81691944928692     
   4.62509518068222        3.63892958929683        2.84764449399873     
  0.789806643252254        3.60411570029070        6.86748223895916     
   1.20452254559628        7.54040450281832        6.59242887856302     
   4.98049764236902        7.46973297045598        2.95305645563932     
==================================================
     Total energy (eV)
--------------------------------------------------
  -276.509432246843     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.20966314107389        1.70473321986014      -0.666669102258275     
  0.262750503657660      -0.826282020614677       0.144435305831731     
  0.461123667480700      -0.136748555638313      -0.446011216442503     
  1.354302729171591E-002 -6.081341364974713E-002  0.277370168818174     
  0.448294856738932       0.187253232363129       0.288609891752658     
 -0.468327028998895       0.141654109231391      -0.338561898471024     
 -0.304903067012905      -0.670830385514184       0.503324805937221     
  0.342296485211719       9.195272035177060E-002 -0.925692482909679     
  -1.32780924067872       0.186315530898972       0.298296376263276     
  0.163830453813208      -6.689613551974925E-002  0.431756071881275     
  0.670042689803707        1.02283123961422        1.92795705471467     
  0.336190274648430      -0.559020669601754        2.06543034310344     
  -1.15820749120453       0.308946647942074      -7.522804337161500E-002
   1.24671087121805        1.75022027647789       0.290352434910146     
  0.900744684757594       0.100623044614675      -0.611931474206253     
  -1.02483603039244      -0.991407196018066       0.449615304161139     
 -0.891919288526871      -0.937083604387708      -0.870715390588152     
  0.190103461278880       0.205291945041823       0.304495508114311     
  0.313482541641513      -0.195877487595799      -0.214011446346964     
 -0.169983345763629       0.540550440096098       -1.00944710351534     
 -0.131499338562311      -0.357146557973768       0.141337059882771     
 -0.456275537612103       8.463425198592821E-002  -1.15158825661642     
 -0.693917082063827      -0.199836671838970       0.736650397528436     
 -0.352465193143624       0.253057486684844       -2.39272973140990     
 -0.180832148911986       9.023381787149086E-002  0.581353056944059     
  0.690306685122673      -0.681681294422196        1.67232645442290     
  0.348240203795579      -5.714874191935186E-002   1.35389811563937     
 -0.555895569414356       0.248339133062250      -0.891499662398184     
 -0.692417968888771       0.360681281335751      -0.184030101002510     
 -0.714421477223101      -4.089169823730481E-002  0.483621612535735     
  0.517091297591698       5.053955761408550E-002 -0.164251768376002     
 -8.700576046022393E-002   1.11725497277601      -0.191835300527179     
 -0.219149650227948      -0.306019855046529       0.129523168318889     
  0.512544617935243       -1.25972936052268      -0.532336517532451     
   1.07588846887368      -0.411306045438213       0.527581932498030     
 -0.230502955958596       0.872484639339554      -0.995818293589036     
  0.327063496956983       -1.16751261257897       0.252655591967238     
 -0.233542331317928      -0.437220524472177      -0.231736432885866     
 -0.279957440660934       -1.19863452915886      -0.387971502294870     
  0.148554709791067        1.23875498246394      -0.582615520041789     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -17.5763063590585       -12.2861891772213       -25.7510707378236     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   8.04824589251393       -10.8687760464663       -5.60660241955751     
**************************************************
     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
--------------------------------------------------
  1.959170622094656E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.88828639682201      -2.011369242544792E-002  1.970324148611688E-002
 -1.197133701225895E-011   7.91240480572284       9.779849403421824E-002
  2.623029408096258E-012  4.492397063851436E-012   7.90113681930105     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.75075338920961        7.27621436834577        5.07144229379782     
   2.86203400476701        7.78953588187865       0.739495625464286     
   6.71526558592595        3.54778346841420        4.73293590597295     
   2.83476409427533        3.60761702893883       0.562343045038485     
   2.54623442736179        3.57781387573021        4.53712872984369     
   6.85301749956002        3.54947827210603       0.768274505085737     
   2.97872605239305        7.71424009055965        4.61428045159334     
   6.69669657234383        7.59366115833957        1.14555733464625     
   4.89335116875715        5.54795521313400        2.76227201257419     
  0.929743342141634        5.58100699741525        6.72086525665474     
  0.890245108218867        5.55278116046140        2.58102688561189     
   4.88364038630456        5.60986147328765        6.75999343969002     
   4.84542947306754        1.64670926749064        2.64555640029534     
  0.858122660627047        1.51537998645145        6.60585746763980     
  0.808053035068465        1.58016831863287        2.68644833638553     
   4.89751196061852        1.71120519975612        6.53703423618449     
   5.27866919693709        5.59797199138973        4.83981271278241     
   1.40382919340757        5.64582199314516       0.664433113249387     
  0.528534454899147        5.39314424259381        4.79261945858575     
   4.57053796821101        5.39663065435045       0.854123431301467     
   6.85845740487329        5.50447666875241        2.51682567469530     
   2.98849966756203        5.28269922333319        6.57738808539716     
   2.94148875645219        5.71512054063331        2.93676502577062     
   6.95479046682936        5.73656805596768        7.52183887215848     
  0.741166822889893        1.80375675668017        4.59895646056593     
   4.57395933202755        1.85996022879855       0.593719503780581     
   4.92811534149018        1.57730801800480        4.55947206819082     
   1.04224414708510        1.42404094171211       0.702282845974476     
   2.87577783846268        1.48071287048446        2.80928406781769     
   6.88340293997328        1.42771472946788        6.64011679420505     
   6.79310358697729        1.80087250854766        2.58173026267590     
   2.91093331597355        1.63432804334687        6.39278953492896     
  0.863131216621755        7.53032407715288        2.85927106227486     
   4.62522413919289        7.62300571161865        6.91681427909453     
  0.731926872184248        3.63431766296827        2.47763758511195     
   5.20606665432654        3.59638090924751        6.72304073079649     
   4.65356459020927        3.57339745909386        2.84126135048710     
  0.806910078301804        3.64352614951278        6.90572603828304     
   1.19081975505836        7.54093489192873        6.60513269625020     
   4.98697548649927        7.48748161162010        3.00792506518047     
==================================================
     Total energy (eV)
--------------------------------------------------
  -276.480210215992     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.11721624911765        1.71985953633978      -0.643366251805473     
  0.254932349625831      -0.872930138821723       0.166079820230588     
  0.270351416442064      -0.244182986399793      -0.507459665135994     
  3.737868856521355E-002 -0.193817584123739       0.339600564561979     
  0.593454296023436       0.239564840973069       0.215265384333146     
 -0.453612714434890       0.121956436645302      -0.330317385891012     
 -0.275238813879724      -0.728980509508033       0.661015248057807     
  0.292885304948036       0.158505315748233      -0.755275010146718     
 -0.848267775648761      -0.628161170982326       0.102273041746628     
  0.368305316413960       0.211319457413160       0.517947670955851     
   1.28588137890203       0.914278321521846       0.969778431280919     
  0.222849681029687      -0.669229371509141        1.73972501004291     
 -0.512134169120209       5.105632848983882E-003 -1.645453930011553E-002
   1.64182467438968        2.05194605191470      -9.388348205990549E-002
   1.28002599303201       0.312710849932075      -0.702279637078493     
  -1.06353592157782       -1.32099933530660       0.857653574470328     
 -0.888003296655508      -0.689482662233880      -0.522113201062774     
 -2.218493382101547E-002  0.416072731850170        1.83532688475377     
  0.245305582120804       3.840973682529178E-002 -0.644172192521959     
  0.276043075017509       0.635268682697056      -0.328943136465708     
  -1.27257445230472      -9.081688463626091E-002 -4.927489638359157E-002
 -0.755668374444262       4.887118499402313E-002  -1.30945928599874     
 -0.390350034389587      -0.242985244458957       0.721202829158604     
 -0.563579903214940       0.308593191773893       -2.38838926813222     
  2.818583294681438E-002 -0.111820629121454       0.546068773373613     
  0.788090570349469      -0.795216047844410       0.989293219825992     
  0.424446853855436      -0.163395730425999        1.33816568011059     
 -0.552298457339805       0.265131231314311       1.707101390886134E-002
 -0.609229617310747       0.346251084109423      -0.363963949761527     
  -1.35078926820102      -0.356732332021482       0.509623010084124     
 -0.647528120722919      -0.338474363385030      -0.362894508994388     
 -0.474714927622275       0.995737705044045      -0.112204257182213     
 -0.325078685579010      -6.355733475094209E-002  0.204243153964801     
  0.842862870994165      -0.909100229820267      -0.606511024502928     
   1.11305453553224      -0.747318526954994       0.338516983751901     
 -6.392033133416999E-003   1.17926345302658      -0.524775820247547     
  0.158232858621154       0.474146270786739       8.796519457475853E-002
 -0.281989117616404       -1.10365136454277      -0.405046447666836     
 -0.224601504502643       -1.01367344560013      -0.575513614722381     
  0.272660274887951       0.841262854836145      -0.912718237775206     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -13.9403492882926       -8.74944866625326       -31.8853687735808     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.69228491097275       -12.8483483669046      -0.968953576052053     
**************************************************
     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
--------------------------------------------------
  1.959170622094656E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.88739378687328      -2.340284501048838E-002  4.364369218496186E-003
 -1.196934552052433E-011   7.91405905442630       0.107442841325503     
  2.620934518394571E-012  4.478405465244582E-012   7.89482646587272     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.74277991139834        7.26452233537123        5.07147339987031     
   2.86496777768735        7.79146868357403       0.734438446681596     
   6.73842646358110        3.54346181050862        4.68598357021819     
   2.82739724886027        3.62142095011108       0.550937362767089     
   2.54766718966104        3.55917777225133        4.54925703861597     
   6.82956402327429        3.55057831212974       0.758722189171543     
   2.97171891903772        7.71733770550459        4.60739714202571     
   6.70184356650468        7.58922708826446        1.15098033840120     
   4.87291845284712        5.55904577253602        2.75579976228049     
  0.929363528919375        5.57562938520950        6.71458141831903     
  0.893113626049051        5.55943981405623        2.60402774390315     
   4.88242606704043        5.60293596917185        6.74609732978104     
   4.83625192296884        1.65481993964040        2.64101344482550     
  0.867635734687889        1.51363244077144        6.60184760296433     
  0.816626792485312        1.57586986383643        2.67358874601057     
   4.89773744872799        1.71857112793235        6.51190548368924     
   5.27228379684610        5.54810344035131        4.79296929181690     
   1.42948266114679        5.64046405586075       0.631668713213931     
  0.539561808229190        5.36209698713233        4.80350782304206     
   4.51917793134417        5.40619498777896       0.799256064047581     
   6.88313343352338        5.46152120341937        2.53984339487237     
   2.99324598324484        5.29422403485926        6.53482577933971     
   2.91131770402574        5.70766519402316        2.94207249801676     
   6.96218424483066        5.73398182957932        7.48674615679606     
  0.733773180778257        1.82264340813090        4.59422248154096     
   4.59981098750909        1.87111889842990       0.643186679721674     
   4.91535281642343        1.57753092809717        4.57216139869735     
   1.01092726546378        1.40982726759743       0.638370141136117     
   2.86058325415564        1.47686429866618        2.81490926406935     
   6.89422293718643        1.50546884592998        6.60642992051317     
   6.83277456305611        1.86905944315110        2.62024559273204     
   2.93677958062353        1.67054944745006        6.36605723714547     
  0.874744972000782        7.51433388851731        2.85429740036147     
   4.61138660193755        7.59705371738512        6.90382606561936     
  0.784732398769209        3.64368822893523        2.48418615611386     
   5.16473415845655        3.59082732084492        6.61582234862501     
   4.68410518500929        3.51264385559442        2.83376041033143     
  0.820425692132176        3.66933291882581        6.93453068362382     
   1.17138474475977        7.53060731645295        6.60763267920104     
   4.99966148476599        7.52009706576578        3.04938012578376     
==================================================
     Total energy (eV)
--------------------------------------------------
  -276.294661579988     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.920462707583738        1.58478379349130      -0.637417848865146     
  0.212717988080752      -0.874806513868049       0.166777262636357     
  0.131217396240103      -0.323978025124831      -0.490263205593142     
  6.857195622300498E-002 -0.322858673245022       0.385294338557497     
  0.694111206904653       0.317169454265606       0.138578888949622     
 -0.321467795786604       0.126421272099996      -0.303278431843895     
 -0.246486751354755      -0.810692277772133       0.798641716834088     
  0.257764950527314       0.122387237504058      -0.666778855261696     
 -0.500255614510658      -0.849662608258003       9.252038034650974E-002
  0.533497128969817       0.340219757162252       0.425486737666173     
   1.54253460821744       0.599093552102111       0.565730312362032     
  2.898602034059622E-002 -0.755546119510086        1.08318927455766     
 -1.773733411735603E-002 -0.565020075291824       0.264241835791258     
   1.53308424250768        2.00934109120680      -0.763803760344285     
   1.37953575388769       0.481969351938529      -0.600859216209593     
 -0.921998174055408       -1.55266601330816        1.27114871318808     
 -0.782449670920394      -0.258391875718610      -0.102380335695686     
 -0.173303444619355       0.637331481143535        2.53579662183151     
  0.199685442510871       0.245328018105260      -0.829949761428207     
  0.612608512749538       0.607338740646830       0.245637742973777     
  -1.99538775110172       0.131825476176218      -0.282404910857511     
 -0.930498903842230      -2.435235878942359E-004  -1.31213060248956     
  0.100797894072407      -0.228371923637282       0.626994289348700     
 -0.716034984853822       0.335291759552510       -2.13603039921951     
  0.232196973846755      -0.316583681659736       0.468752539691557     
  0.736908281483609      -0.828263592103690       0.149263580946172     
  0.462140031490917      -0.276408662253654       0.952939717798889     
 -0.381976091834613       0.180557323394809        1.06641931133422     
 -0.416108851235010       0.334459134975679      -0.546850755237136     
  -1.42158075329244      -0.542723620996807       0.529778510642452     
  -1.42276540666985      -0.644023931219153      -0.554136884499019     
 -0.865807622222946       0.740446076849211       7.887456271044528E-002
 -0.429252766777174       0.316345489530956       0.256796013687771     
  0.959446128641193      -0.404242179877675      -0.586885460127105     
   1.10858972602150      -0.897647340604562       6.527191180319969E-002
  0.119978486596767        1.21622520974617       8.318241273119706E-004
 -8.270196225238172E-002   1.91538804207888      -1.713472505206551E-003
 -0.329111610899850       -1.58678580382474      -0.516834682066548     
 -0.151315581734013      -0.514149340621516      -0.696102418651480     
  0.269163154707251       0.316364472527369       -1.14446829635101     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -12.9649540678884       -2.29516538267285       -29.9845688186956     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.34802202464723       -13.4804313039671        2.65922823947039     
**************************************************
     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
--------------------------------------------------
  1.959170622094656E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93302236579457      -0.169145692260181      -8.678085157012316E-002
 -1.229095797293015E-011   7.88113789142709      -0.117286815140278     
  2.755698638812289E-012  4.867021084077452E-012   7.90127667462986     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.89813668079629        7.34809965969397        3.76896465719034     
   2.81783935851759        7.49153965602273       6.474372663173952E-002
   6.70671576638148        3.41537710382671        4.04541593365663     
   3.26898415237910        3.54566577134389       0.333198293655567     
   2.87922251947541        3.64570695484407        4.29249732364917     
   6.95170896616299        3.45652864200211      -9.625464871472515E-002
   2.77528330797452        7.57293670392591        3.89822226309605     
   6.53042376786933        7.56654224663061      -0.152730343280808     
   4.77396435792685        5.52203651774870        1.95887777340246     
  0.794088613280820        5.49899502797329        6.04009514599865     
  0.807765308899750        5.41598805565126        2.00887486853374     
   4.79800597231116        5.46791191091789        5.82709507788832     
   4.81246281337003        1.55676748959346        2.06160781797621     
  0.757495199150031        1.48279767939202        6.00344873753474     
  0.916357829442603        1.53759181803143        2.15020159524263     
   4.74982598293492        1.46572364745296        5.94938875560911     
   4.66040768079055        5.18769224597399        3.91225076582033     
  0.987992885253867        5.24290127970799       1.163094942550495E-002
  0.900365813844961        5.64019313794318        4.03282382835979     
   4.51991590160955        5.72445301649593        7.74489381113545     
   6.78318944811684        5.69636505560015        2.03975075460388     
   2.73743679244700        5.63720823940313        5.80068453870395     
   2.95541791532869        5.01125099539784        2.07313400645584     
   6.63685060672816        5.37229787096713        5.71520635470984     
  0.828837158716020        1.17869829716533        4.13238059898399     
   4.68396578447826        1.32390115534126       5.276434483522091E-003
   5.10807098421257        1.64938754179522        4.07599967950124     
   1.12793914052220        1.74608606702068       0.101207949782483     
   2.73113695476294        1.81089426754773        2.50182421238263     
   6.73772453490089        1.50334687387185        6.20645492925000     
   6.86424098639475        1.33525780309261        1.84226190585920     
   2.88356656110402        1.39447112828024        5.75307880347418     
   1.17317147699166        7.41063023769414        1.99794615559924     
   4.88499099793511        7.31497254757160        5.61411913948552     
  0.501773722356543        3.47443736414741        2.24783757470020     
   4.61019542809402        3.59253567863655        6.09586666416872     
   5.18347412227630        3.52859683622453        1.76965469677541     
  0.629163487440460        3.45007262402427        5.77530133960751     
  0.571802751888559        7.40229193672917        6.30437452876902     
   4.57479086958880        7.50522511044555        2.20587235781222     
==================================================
     Total energy (eV)
--------------------------------------------------
  -276.502046933114     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.637564739689507      -6.346634946909410E-002  0.422853584550426     
 -0.669586129106732      -5.011315163167800E-002 -0.471183098312326     
  0.367843664481329       0.483686472553551      -0.750342384097628     
  -1.72088970869565      -0.970071768656775       -1.62240701581424     
  -1.22375720294097      -0.623105428625032      -0.731261296924522     
 -6.384453416024153E-004 -0.554915433968484       0.577695308060281     
  0.358340526803255       -1.14201577015509       0.316290300687218     
  0.503396025205336      -0.712776194224416       0.491060535258297     
   1.44163643328228      -0.580345771877725       0.289588903608342     
  5.739285951679855E-002 -0.213390247091790       -2.03625405982075     
  0.852702312546503       0.321608000436180        1.02451381092264     
  -2.34547622944842       0.313939189565595       0.552909717375000     
  0.550606788573250       0.115088042096988       0.734749093737229     
   1.28979902280684       0.803301890486928        1.98077621829404     
  -1.83493050555203       0.545444485676774       -1.22193174932352     
  0.903446862602083       0.270482711143832       0.104269050771380     
  0.931809194125527       0.140606480213865      -0.258913585497483     
 -0.213916442774444      -0.211374365367385        1.23507495419347     
 -0.464861356203458       9.335097887434440E-002 -0.283725108384277     
   1.03940663284878       0.110961344847214        1.72226979690591     
  1.687229842282862E-002 -6.597437109612904E-002 -0.979648323104943     
  0.210216892028708       0.196343036648192       0.392966302005665     
  -2.15155375665993        1.01098873003886       0.208461167696674     
   2.32626151805611      -0.469382163329194       0.639378147512945     
 -0.941031438564682       0.352042806188915      -0.497410263465633     
 -0.600716124963393       4.530683752522511E-002   1.31310533603033     
 -0.243168844686954       3.983736866086841E-002  -1.59513266211483     
 -2.682609022269333E-003 -5.501251958681620E-002  0.246855362164657     
   2.37336074236413       0.126766561624673      -0.761461143327480     
  0.334318358031684       5.175527717391374E-002 -0.129381223624351     
 -0.636078554396207      -0.830595038710257      -3.921611592203984E-002
  -1.70642694564694       0.168091224942310       0.339167576752854     
 -2.959805082358799E-002 -0.137787042600035      -0.752832285939247     
  0.225442226852776        2.60904273972157      -0.278000008072882     
  0.284038160638547       0.863103533159138       8.838591519931801E-003
  0.332469242006449       -2.36537565758748       0.413593803489189     
  8.454697283804079E-002 -0.146317008386843       6.185628702010002E-002
  0.645352382459839       0.701776828144091      -2.051702811720630E-002
  0.372512485460752       0.411012593134074      -0.148102917364947     
 -7.999531275480613E-002 -0.582398446448000      -0.503340623289179     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -10.4658924664413       -10.7506916768238       -12.6556334058457     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   26.8086108529515        18.1953035196024        14.6343712966307     
**************************************************
     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
--------------------------------------------------
  2.004397439867450E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95836926202081      -1.146750615355654E-002  8.430915600083930E-002
 -1.216499476020744E-011   7.81649778195048       5.765546738584441E-002
  2.750102343399072E-012  4.826653685563942E-012   7.84083531826246     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.87016317288047        7.72448509342450        3.99651095300306     
   2.97576605876140        7.63926601890304       0.202709524309111     
   7.02637905808237        3.63525562969457        4.27278596458430     
   2.86746260122830        3.61106091827937        7.85913935174091     
   3.15924593977604        3.44443302290305        4.00913809623617     
   6.88577556406289        3.62469958955540       0.449613775422899     
   2.80630232007924        7.71287514297877        4.04173846815266     
   6.95665400206738        7.72227771011450       0.144113436432356     
   4.88876521473753        5.54105792628713        2.22330964591238     
  0.978801203897409        5.47304609620859        5.95284025782505     
  0.899004828840489        5.52211096892557        2.11783319186582     
   4.90226608558956        5.46021584774930        6.03392650603667     
   4.89256467091106        1.62835678940269        2.13230304387558     
  0.982067746906742        1.63175729791746        5.94216836874256     
   1.09094786378537        1.56966765507257        1.96443091937633     
   4.88569766352631        1.46469174027387        6.03102158114475     
   5.02786549682427        5.30106140331221        4.17667872146733     
   1.08172555981146        5.49019270319044       0.103268469394039     
  0.589517998022446        5.71529947318755        4.06339948095369     
   4.60919985542835        5.67671986447838        7.92152573160796     
   6.93258356768706        5.58857216585900        2.00847409718070     
   2.72967933344295        6.16554560418867        5.91711166094936     
   2.76581590967714        5.47971691571983        2.57256491933684     
   6.86555967793075        5.24773030528389        6.20073333592106     
  0.968190569126679        1.53037228486441        3.96600680932197     
   4.99897679170602        1.40370780862774       0.159654511409581     
   4.95123076008614        1.79475090346777        4.19891667134180     
  0.904939175092758        1.90926849882106        7.75439598186311     
   2.88051040804312        1.70724261722474        1.90606727934425     
   6.89057873506702        1.68580904682922        6.10263928701725     
   6.87641146699351        1.49084528749162        2.24580430741959     
   2.85853641936680        1.28420438394491        5.84790752193689     
   1.20133594973670        7.42855840304314        1.92908076009866     
   4.90931778286220        7.38322211076193        5.96330737759989     
  0.857345208422039        3.62424607465185        2.34474735664404     
   4.67965535153006        3.58835572657360        6.14110842473390     
   5.04045694621267        3.54284821541450        1.95426983486876     
   1.40006323601335        3.62761292591531        5.74330761181360     
  0.488734719724484        7.41084775903053        5.89383636651080     
   4.71376948426474        7.52818610642236        2.22420970365347     
==================================================
     Total energy (eV)
--------------------------------------------------
  -275.953489195042     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.174976831980879       -1.20677623222511        1.04898788143712     
  0.189586067148308       -1.22341704521182      -0.521230540916006     
 -0.195437845452082      -0.534312807865677      -0.418230086929913     
  0.410905959999321       0.358519851162496       0.551421439965125     
 -0.716072465589274       0.675534288314851      -0.166109920964870     
  0.206251249257468      -0.131749433599803      -0.912024373901992     
  0.274536261126593       -1.73544211834962      -0.609634777951475     
  2.023458032811192E-002  -1.08711013035404       7.205462220891103E-002
 -0.643706261750977       0.251791348870215       -1.26242987791713     
  -1.38049854490111        2.89351115042606       0.327326618261646     
  0.844386217265552       0.232632998732148       0.403706031578223     
  8.051350160990985E-002   1.63555099442080        1.31093422056177     
  0.595315309796092      -0.551925011351890      -0.105504336576221     
  -1.50822967722944      -0.968380084285945       -2.16647388718442     
  -5.14085456563710        1.66559941904026        1.05518522395835     
  0.410815812773579        1.98514343485744        1.27022575531430     
  0.235072379912422      -8.349055044554504E-002  -1.66061764586991     
  0.206779582402710      -0.714765500349549       0.146969406178194     
 -8.281023038060524E-002 -0.181371080721003      -0.531082548459485     
 -3.662638622992396E-003 -0.316621532631844        1.67944504761413     
  -1.12692053954143       0.515412605804587      -0.266588563971363     
   1.26197307470471       -1.70413648024047      -6.889163068761216E-002
   1.84593960785113      -0.340165659976468      -0.539776759179640     
 -8.491190530652927E-003 -0.601959583977693       0.660323835945956     
  4.813517029494094E-002 -0.127745939169359      -0.500886063634134     
 -0.384106389198900       0.274779171734471      -8.455364055260821E-002
  4.103967194191657E-002 -0.199639683221627       -2.45107964277932     
  0.184879221407260      -0.194673625824667        3.03323855256470     
   3.15516757004605       0.805114301202911       1.352144743157733E-002
 -0.185739043053611       0.667081655357714      -0.271672971090374     
  0.718828678909921       0.502903842893231       -1.06310626293384     
   1.41693022514961       0.608531398621060        1.06257054469633     
 -0.575955481486326       0.985407770458646      -0.233713712808304     
  0.891100165342591       0.723726487887344      -0.572900661286542     
 -0.104773061404885       -1.24535125002667      -0.695548082950578     
 -0.641825913822266       -1.87448548376190       0.355750161044457     
 -0.615909853161900        1.17680392723680       0.356728229823118     
 -0.119394254939366      -0.971035584227379       0.121558741135627     
  0.190606381619370        1.28501887844645       0.938128878152504     
  2.956034388251352E-002  -1.24543507669704       0.691040611380052     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -5.52134084625354        26.4870023516973        23.3118708433735     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.11723964960777       -5.73075065175470       -13.7348457130712     
**************************************************
     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
--------------------------------------------------
  2.004397439867450E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.97843903030394      -6.869276745553348E-004  5.991401250516683E-002
 -1.217872726332474E-011   7.82635275149075       6.049757147678587E-002
  2.749324139207367E-012  4.836322315068102E-012   7.84478881984250     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.92105912700914        7.75489744536686        3.97400376053192     
   2.99963247611626        7.65100243035359       0.216789157269499     
   7.03457084861998        3.65274960904178        4.24355066971205     
   2.89479695302029        3.62832105251994        7.87329217033252     
   3.16070544711861        3.45585570027375        4.01382925035187     
   6.89912277560426        3.62124460829522       0.418020536688670     
   2.81557452354514        7.72774057659217        4.02194772687397     
   6.98831765107816        7.75035351412904       0.131615400112285     
   4.90879825094825        5.57106882640158        2.21265231402745     
  0.974198191122199        5.46315026430833        5.96184633190238     
  0.889591477236229        5.52154611935766        2.10173692629475     
   4.91944875317426        5.47538592117516        6.02821186498923     
   4.91786254831592        1.63755313342694        2.10289667086489     
  0.991330667181953        1.63336663707184        5.93918215832569     
   1.09248762591348        1.57289549875742        1.95527304089249     
   4.90205457769843        1.48506206622702        6.01609463070942     
   4.98738946178012        5.32661955577468        4.15531140225069     
   1.01421426828958        5.45738472748193       7.872272580126340E-002
  0.541708917363850        5.71805436872904        4.06241512792866     
   4.63398313362252        5.66574201889728        7.90717031578602     
   6.93073835305930        5.65096755059439        2.00028610838153     
   2.71092458371210        6.19921815714337        5.92227167309781     
   2.76339736657213        5.52257242923490        2.54888180129939     
   6.91350193745293        5.25779563577893        6.23684573727176     
  0.957251314485409        1.54465822789764        3.92463898033275     
   5.03736844082049        1.42007511542899       8.381611364404583E-002
   4.94575978560372        1.79124664380613        4.17476066998300     
  0.923868653763482        1.91783019125817        7.78725616586030     
   2.87349015414461        1.70565905055506        1.88307435294327     
   6.89364803504041        1.71749643046218        6.09441925140550     
   6.88861807903464        1.52339043176313        2.25602811887578     
   2.83428898103906        1.31649527794623        5.84717029527640     
   1.15576908832775        7.45438330205493        1.90843696707737     
   4.87210343049837        7.39704583362430        5.94117998231350     
  0.855861478925904        3.63696093272009        2.30279136319842     
   4.69181513863592        3.52621843005059        6.14739983601170     
   5.06793721657012        3.56474112669672        1.97305520769081     
   1.38197694295509        3.63542026016518        5.70549440529889     
  0.480487258280887        7.43089494410701        5.98333030714368     
   4.76276578038855        7.54133060121182        2.20321991794588     
==================================================
     Total energy (eV)
--------------------------------------------------
  -276.024754094891     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  4.659877774125974E-002  -1.27830759385787        1.15127648738897     
  0.134278132863653       -1.18752844990137      -0.666738842914121     
 -0.239582253761550      -0.495423214064516      -0.388804345823820     
  0.292933750374344       0.305344880465082       0.428379610193875     
 -0.566316909968457       0.675339984911004      -0.267250487100094     
  0.147423382830303       8.452412833804780E-003 -0.820186968584526     
  0.358452452775487       -1.61811642905406      -0.399586416514717     
  7.070263719412055E-003  -1.15197189693164       0.151520310170796     
 -0.585359948007653      -1.855496274750527E-002  -1.38049625046298     
  -1.51632296902328        3.39569222991789       5.096758452332240E-002
  0.577856380528212       0.701389680604310       0.530785563904967     
  0.170688357384912       0.927224750615870        1.03509875403353     
  0.366953018800318      -0.426822920234958      -8.207087158436334E-002
  -2.24244705172170      -0.729067804740623       -1.53981669254687     
  -5.30081695786532        1.79406490332224       0.872281589965972     
  0.318818860118468        1.62716572609518       0.686566460705510     
  0.353114350726782      -0.206640330978221       -1.10828916973304     
  0.487219548591367      -0.702191118165384       0.569526598909537     
  0.214050115668159      -0.100369311025750      -0.438079669591231     
 -0.107032055763172      -0.242878131202966        1.74425537070227     
 -0.855785803644369       0.301073751917998      -0.325248555522188     
   1.18802129485803       -1.83992253568788      -6.527176014874299E-002
   1.63474975499173      -0.390296501688948      -0.547710097648530     
 -0.490747942011471      -0.639691913729520       0.288048675841589     
  0.136969977323414      -0.244972845167674       0.351104442825756     
 -0.542693077429951       0.198437174549481        1.23725935761982     
 -2.008807933357852E-002 -0.215965246709700       -2.57409254576911     
  0.111281334073457      -0.210533056556815        1.88609978850685     
   3.65187648952527       0.775841977828660       1.955456256839774E-002
 -2.739321513344951E-002  0.563897833316684      -0.387784642636447     
  0.723526371750196       0.580076818544270       -1.24476497826777     
   2.17167886188576       0.343593464357523       0.869590831518683     
 -0.440490622239367       0.650130091669805      -0.264375980020436     
  0.906335342095533       0.741379088355035      -0.544451735747500     
 -0.102796393294196       -1.37703182165502      -0.489763788466694     
 -0.492500995760759      -0.543032933655245       0.207682797206242     
 -0.621902523823245        1.07604158194065       0.216650113479977     
  7.893222929577967E-003  -1.16128379240477       0.246827240470827     
  0.263280906320407        1.13410090464275       0.424582647687840     
 -0.128272120129671       -1.01293390647462       0.573561304161123     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -11.8004219138314        16.5582415087842        15.0725294702980     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.96908170905276       -7.76952367795495       -11.5065903837760     
**************************************************
     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
--------------------------------------------------
  2.004397439867450E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.99789875413120       1.185405350916622E-002  3.705180224325954E-002
 -1.219518449001863E-011   7.83679705633302       6.160318194797111E-002
  2.748390281236904E-012  4.837563029139340E-012   7.84957242970697     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.97095100671484        7.78280778259892        3.95445542622542     
   3.02203797800888        7.66351888482826       0.227833437013271     
   7.03967606898271        3.67084547895716        4.21252617079927     
   2.92286047811426        3.64654693732372        7.88805294495053     
   3.16044420524460        3.46939671736322        4.01652071178074     
   6.91207212498172        3.62025768139930       0.384416656408308     
   2.82595609431021        7.73879554157655        3.99963630393389     
   7.01984656494685        7.77644018033948       0.120980933387619     
   4.92522538881604        5.60431280033743        2.19973807888346     
  0.966452706474907        5.46246437555553        5.97228428616140     
  0.882852197293132        5.52271158038757        2.08725357239479     
   4.93765190528110        5.49538381116629        6.02483459147247     
   4.94187708961699        1.65068338473107        2.07457946756696     
  0.996548055367736        1.63538644199112        5.93390970472134     
   1.08258562850946        1.58124026940974        1.95033266654018     
   4.91879216153922        1.51074453724948        6.00428906011467     
   4.95300831906198        5.34674396118970        4.11421790933015     
  0.949426219883776        5.41496132737417       5.957691405750114E-002
  0.496562341139436        5.71744731060846        4.05369264332158     
   4.65309815866030        5.65120020938252       7.083278036723499E-002
   6.91048556805297        5.71909950915978        1.98313254183762     
   2.71251955662411        6.20872753988119        5.92981413923395     
   2.78698492795478        5.56018651119101        2.51654252650818     
   6.95393566271600        5.26162375488617        6.27739542606016     
  0.950038232639439        1.55737113935441        3.88388911781555     
   5.06428910601160        1.43754630595250        7.87377726715279     
   4.93858147211774        1.78490087561612        4.11226830440524     
  0.947018442119179        1.92276725173689        7.84788823034124     
   2.91707816601561        1.71505098864602        1.86241037575343     
   6.89991605833934        1.76112445100482        6.08195775251578     
   6.90967399003859        1.56325444585058        2.24940529527058     
   2.84018931333298        1.35694698512015        5.86227437213081     
   1.09902956805126        7.48463809885082        1.88617160963848     
   4.85230588828848        7.42094754079505        5.91170259052521     
  0.856050910036156        3.63093657897530        2.25046662261449     
   4.69729943728602        3.45944569975686        6.15276566869629     
   5.08960085694047        3.60455139772853        1.99564999528656     
   1.35870414657009        3.62516838988358        5.67432238830105     
  0.481707030394828        7.46835892816351        6.07780467731213     
   4.80776668147288        7.54541630992823        2.18979568341144     
==================================================
     Total energy (eV)
--------------------------------------------------
  -276.461628134210     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.111724620929924       -1.22473474949788        1.09963909808856     
  3.472620209601203E-002  -1.08799733391084      -0.739305207312940     
 -0.246119187148047      -0.448985088349807      -0.386414552388350     
  0.105724579093742       0.210235315701801       0.385612376845048     
 -0.461649583578126       0.634885454079952      -0.368464088409732     
  0.121068932049618       0.101628810047255      -0.682835967147789     
  0.442951970978331       -1.43210307487043      -0.138748493219663     
 -8.526103061210674E-002  -1.13752532247851       0.304569712499278     
 -0.543786995330395      -0.412604610897261       -1.53833319646061     
  -1.40057263375063        3.30901682382509      -0.169088318288115     
  0.361497039560445       0.924433276916100       0.492550377664592     
  7.581069814927743E-002  0.586726082671728       0.646347570783593     
  0.330035868287944      -0.257294972994303      -9.099151044367428E-002
  -2.21136154767831      -0.512626318470673      -0.677846673879359     
  -3.80409441672000        1.86498405752126       0.619723942951243     
  0.292081908857661        1.06644210501806      -0.473152132711643     
  0.461248268842861      -0.239031119437909       2.698517767022921E-002
  0.753644605652750      -0.626150425337355       0.924114996221165     
  0.509502573754885      -4.384228321372852E-002 -0.234025396455422     
 -0.137557062523377      -0.146235441645217        1.28836133049888     
 -0.296972509347776       7.897602166695951E-002 -0.330148912207850     
   1.01712096156261       -1.85556735264900      -9.336687013233086E-002
   1.06888236877320      -0.387698042422801      -0.559467218439323     
 -0.952629123791942      -0.537107939032520      -0.168212814386635     
  0.220372700648977      -0.354646347891385        1.19674951269887     
 -0.525610500117629       3.953369908250312E-002   2.21119018091972     
 -7.834731938852679E-002 -0.261077988992496       -1.73002071084659     
  6.970191634154166E-004 -0.208758250458233       0.371206301323721     
   2.24780538827883       0.561346552417958       0.155022534075843     
  0.280282516717585       0.456529134162460      -0.485179145230561     
  0.688903791222595       0.520644921020095       -1.27179348255743     
   1.94424736332658       0.141270700623044       0.639031725624288     
 -0.229196798294395       0.211970910799478      -0.244355924388994     
   1.01312212680581       0.360246098507629      -0.447693307323492     
 -0.108276240844725       -1.01376005157006      -0.218341650497804     
 -0.374421474469493       0.997154627929312       3.762862862798213E-002
 -0.542121440535506       0.703993154503745       2.815400037323547E-002
 -6.849149478508849E-002 -0.744801475483463       0.345571540025841     
  0.445390203388844       0.624438622990586      -0.165714014719306     
 -0.229439854701072      -0.460187511986616       0.436043311265509     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -30.7731993969068        4.07049035414810        2.97751128586619     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.70836405811383       -9.30521521809181       -8.07416432763067     
**************************************************
     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
--------------------------------------------------
  2.004397439867450E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.01622928089078       2.395741631440648E-002  1.398341468591408E-002
 -1.221531312035259E-011   7.84772889734928       6.609693659658833E-002
  2.754595378805523E-012  4.825360919116001E-012   7.85471681445692     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.01942088087286        7.80690922075939        3.94260495068202     
   3.04314949771159        7.67401448402364       0.238616345795184     
   7.04151937179452        3.68775335371724        4.18163478068623     
   2.94838882962264        3.66352745700477       5.091643439737537E-002
   3.15795429742998        3.48580625758834        4.01992690252321     
   6.92317763929225        3.62009363377073       0.348668937657973     
   2.83666963352185        7.74523493718201        3.97993910436217     
   7.04952808306371        7.79846900471740       0.115571933039449     
   4.93999847098740        5.63628470053263        2.18669954148615     
  0.955148581544079        5.47217581742826        5.98512157255797     
  0.876071935309685        5.52487788670675        2.07735991998693     
   4.95737548262929        5.51730872598027        6.02464740733363     
   4.96688239056543        1.66322876156838        2.04523779531250     
  0.996723599816212        1.63598237645774        5.92756521031261     
   1.06508096951080        1.59423595403735        1.94794038406440     
   4.93562272957527        1.53879135155446        5.99381776936439     
   4.92517174610811        5.36272678814595        4.07285742547921     
  0.896126385299578        5.36079742549788       5.120233453802468E-002
  0.457472544948967        5.71313061306792        4.04056411089861     
   4.66964998033826        5.63210170189401       0.103597399633033     
   6.88257190136079        5.78814703093968        1.95972102439241     
   2.73127647764555        6.19300037272554        5.94162780307775     
   2.82478891953451        5.59606893228879        2.47634011585547     
   6.98011776293677        5.25572813329705        6.31840508827293     
  0.946156223168887        1.56231200230756        3.86083378424077     
   5.08045129289023        1.45390419049224        7.85186401885071     
   4.93082915659151        1.77488778998252        4.02513591753049     
  0.969386429576273        1.92203313331342       5.902774313571328E-002
   2.98931305690934        1.73620467884874        1.84418471792337     
   6.91650207406465        1.81122926723801        6.06074421213786     
   6.94022133858184        1.61236239882192        2.22316669146293     
   2.87432354263659        1.40071399450932        5.88815640356327     
   1.03652486453939        7.51950506625564        1.86618737318160     
   4.84693406806972        7.44714116652563        5.88150198760671     
  0.852804153520782        3.61130981998069        2.19810965235440     
   4.69472500626816        3.40950046971491        6.15955048765719     
   5.10838352247026        3.65563832064720        2.01840497947675     
   1.33033016968218        3.60705990873979        5.65165055834898     
  0.491869087705186        7.51144146252349        6.17293515220792     
   4.84747011482228        7.54613995358577        2.18557418760843     
==================================================
     Total energy (eV)
--------------------------------------------------
  -276.698667940516     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.295074181072111       -1.07808075376447       0.917919789928342     
 -7.719321678526248E-002 -0.985111495605310      -0.802637319006697     
 -0.232664352518668      -0.394356654118612      -0.361949083002612     
 -7.809041240864012E-002  0.161853913128888       0.334776159446649     
 -0.384814576948041       0.588615082317211      -0.420230592205071     
  9.639564494909399E-002  0.164289787738067      -0.534546192578891     
  0.533029645209025       -1.24153365178851       0.163446795481916     
 -0.299654468480282       -1.08982763537308       0.476493107475211     
 -0.575456862601793      -0.823499535695048       -1.64013283447936     
  -1.19142772365839        2.74326908228383      -0.198064296054702     
  0.268437243247809       0.852041625189419       0.316169970159219     
 -0.164637993437189       0.525232777465413       0.460046430672127     
  0.490442429698653      -1.969273897226231E-002 -0.200727079415177     
  -1.59176461255150      -0.368835186456174       8.352866025420314E-002
  -2.03962392934581        1.87046689485354       0.692521463651600     
  0.292775676116005       0.172937845284967       -1.33594719395836     
  0.586331413812465      -0.230382480814889        1.05650719241406     
  0.985838835106013      -0.458451494569770        1.06370102885640     
  0.725928016498589       4.824591220898623E-002  6.594351333435927E-002
 -0.155716836181873      -1.990190710059156E-002  0.562711637595785     
  0.331546761923615      -0.107603216278706      -0.293672819320822     
  0.705468220076688       -1.72157157656951      -0.151521096360154     
  0.416955540813123      -0.369641601888281      -0.543340773299848     
  -1.16545236519200      -0.300158841753364      -0.663519204422307     
  0.290819783124010      -0.467352471354923        1.80455575245773     
 -0.372477789132211      -0.132080743510340        2.28572213554156     
 -9.861095152089219E-002 -0.224553803188107      -0.309955425003082     
 -0.141689859146907      -0.144414372433397       -1.21375519803228     
  0.328943970367578       0.316966712918413       0.288173284015820     
  0.422774209210947       0.332198467659946      -0.498298481619537     
  0.623152167335032       0.310482631554215       -1.12733449037401     
   1.12067786473309      -4.433989409090735E-002  0.392819359937953     
  4.317030667029516E-003 -0.376369476737784      -0.184175444164698     
   1.16548861384435       3.618609591635644E-002 -0.305384082498530     
 -8.425057606349193E-002 -0.249849969419854       8.435521371745122E-002
 -0.269731055225401        2.34008062119630      -0.117893751860726     
 -0.422005234811915       4.127256655789327E-002 -0.129865738554363     
 -0.126667164679954      -7.563608558253515E-002  0.366481718176554     
  0.698340943404313       8.745505730616036E-002 -0.721849889843210     
 -0.315900951495390       0.329513906141776       0.335764622129385     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -48.6141929161343       -5.59043693962935       -5.60152126594890     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.53947715851025       -10.6587872077303       -4.78330964293780     
**************************************************
     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
--------------------------------------------------
  2.004397439867450E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.03486969156294       3.740638828246992E-002 -9.189451213596243E-003
 -1.222952474071300E-011   7.85968776443497       7.195643994610167E-002
  2.756726774289871E-012  4.824873824800562E-012   7.85950503199905     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.06790081070217        7.83141642638954        3.93532298293774     
   3.06320451476795        7.68280985206251       0.247443874450281     
   7.04307382208780        3.70487559348595        4.15147047430345     
   2.97411368129471        3.68021543970371       6.518319214859990E-002
   3.15495447778762        3.50610676720589        4.02269397007639     
   6.93463729263152        3.62155058471811       0.312985459301606     
   2.84902358932065        7.75163110372458        3.96327403909444     
   7.07783338300681        7.81975109647028       0.114000407793930     
   4.95287999420660        5.66785881686743        2.16985583284223     
  0.940931884583932        5.48963695597153        5.99804751490932     
  0.870808588806703        5.52999048909402        2.07016426485456     
   4.97718202830599        5.54196423431639        6.02530838439522     
   4.99379910014590        1.67594745855588        2.01447971886831     
  0.992133923877297        1.63531752750338        5.92055767496178     
   1.04106467469184        1.61221352636284        1.94691977490131     
   4.95249661319110        1.56704848568876        5.98239380890455     
   4.90863546268036        5.37508949497446        4.04540147517800     
  0.858390854606250        5.30188422972926       5.885330592254850E-002
  0.427036791265969        5.70918737818888        4.03079849900427     
   4.68352547538211        5.61335568891474       0.144335134897942     
   6.86003679724913        5.86011355015882        1.93549556436949     
   2.76002221816464        6.15845668790388        5.95442540176340     
   2.86421594287707        5.62857502067396        2.42584594722664     
   6.98730569787467        5.24571888738957        6.34892306392634     
  0.948625877051952        1.56178486530242        3.86751411872048     
   5.08962389511559        1.46864226223987        7.86087284210036     
   4.91956616065900        1.76540994021687        3.93757204377559     
  0.989866925836865        1.91623806638886       0.100232987442276     
   3.06428928256531        1.76431434841136        1.82544079779540     
   6.94125379816947        1.87075671166474        6.03388740756372     
   6.98553877583799        1.66513999086875        2.18186953375531     
   2.92329313658686        1.44460573459275        5.91718272402521     
  0.976553555766033        7.55321683193282        1.84373361648145     
   4.85818231775995        7.47407822963075        5.84825502800934     
  0.850396606851380        3.58588669979359        2.14521622082947     
   4.68594144726393        3.39893006266589        6.16885392118848     
   5.12120095216187        3.70596347580489        2.04021356603784     
   1.29663838501429        3.58941447681194        5.63248672554175     
  0.515363347695937        7.55940937574512        6.25598891246624     
   4.88198312757200        7.55401512711710        2.18591594438640     
==================================================
     Total energy (eV)
--------------------------------------------------
  -276.571758758364     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.485556396427183      -0.902649563216287       0.688401573619935     
 -0.184043883369155      -0.846750942000272      -0.855342938513832     
 -0.210133701970950      -0.348704070177914      -0.323989570562795     
 -0.245701926231443       0.115150826151613       0.261794873105436     
 -0.329399634075329       0.529676995314950      -0.406884553745579     
  4.894597982746130E-002  0.163833436624925      -0.387349902435562     
  0.617527456823204       -1.07304287433499       0.402321026693606     
 -0.555860321043519       -1.00131981195574       0.579302035134457     
 -0.597206896304472       -1.19979998084836       -1.53753985646190     
 -0.937041405212108        1.97244732391381      -6.689931900873256E-002
  0.140395204942460       0.719023201124897       0.131714104796444     
 -0.433874518621469       0.425905282134920       0.372103936006506     
  0.738857100590441       0.203164093291937      -0.334374531517169     
 -0.865468398493456      -8.622757059364553E-002  0.615064555131518     
 -0.882046257309572        1.60195820925416        1.09164097185561     
  0.366851461704363      -0.529536057688073       -1.40008947764121     
  0.701473696830235      -0.164676317428598        1.62261847094937     
   1.14687827350014      -0.187004774649433       0.852886716557455     
  0.910301316064954       0.158396244001599       0.328054425560942     
 -0.137691690651703       0.176977842711953      -0.145853938274383     
  0.933891587733516      -0.293651949115016      -0.225984066022874     
  0.323391041311097       -1.51249333484865      -0.192513965932072     
 -0.205414477379826      -0.322229664019141      -0.461023781161178     
  -1.10596045033119       8.020905561382090E-002  -1.08551928300740     
  0.351187984423181      -0.565888670343530        1.81675157028376     
 -0.166003651550392      -0.239690618322706        1.45378637394219     
 -6.114778572973131E-002 -0.131072441173785        1.10200872049825     
 -0.203584715530267      -3.647239043322038E-002  -2.35979386217480     
  -1.16523350497118       0.129484362464804       0.335615226253785     
  0.419234922100329       0.140380555443810      -0.460854408320795     
  0.478402946384635       6.651924354654661E-002 -0.880369030759072     
  0.174244733145110      -0.240898924621253       0.171109568179285     
  0.240245953291134      -0.900216685580042      -3.111796867890930E-002
   1.28385574513793      -0.108924433781287      -0.126072485441990     
 -5.011301291252936E-002  0.638777646499551       0.455787567292860     
 -0.112092652238969        3.03674322290537      -0.247085843754748     
 -0.247840624491619      -0.626624535465217      -0.264064576828930     
 -0.153356110661025       0.538069636332793       0.378711708053329     
  0.869962298168704      -0.469729404114166       -1.13975499393204     
 -0.413017607618095        1.08139758637613       0.274624893124953     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -61.7069529924966       -10.9927971073154       -9.18826466955390     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.58841445366151       -11.0928806556877       -2.61804314046894     
**************************************************
     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
--------------------------------------------------
  1.950324314642713E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.12016858735486       0.175404243580606      -0.218257759626486     
 -1.230358556065144E-011   7.92056594525697       0.121208342093001     
  2.776059845551249E-012  4.815119602596669E-012   7.92211571406894     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.33406692434278        7.89189127215816        3.90153693223559     
   3.11672586053552        7.64175833571101       0.161806022364742     
   6.94432095428618        3.86198027832844        3.83373325986077     
   3.13983637166372        3.84579187496233       0.242258783013897     
   3.05215513734631        3.76667013948172        4.04020487491007     
   6.96124224120152        3.65218593786258      -0.121473236636147     
   3.03076819358601        7.62791901478097        3.90276810328718     
   7.19357890306978        7.93204025130353       0.109546085845887     
   5.00710257261698        5.80448131092359        1.98335196468023     
  0.832010921950220        5.64134941541576        6.12919135521035     
  0.839054320159918        5.68483845820916        2.02962562628132     
   5.00686092698490        5.80251156575727        6.02834120801494     
   5.09661583825277        1.84151989201474        1.86663756849366     
  0.976645235154757        1.76649190840938        6.00159463110295     
  0.966562285039664        1.85428204031095        1.96917688485200     
   5.09460147564034        1.84271014310530        5.82956915828905     
   5.09744698666414        5.53479972758544        3.91383848613099     
   1.04422180339666        5.28126439076189       9.167380036367703E-002
  0.841834417114148        5.95543779920366        4.10690408565623     
   4.90347863468600        5.98526063087527      -1.259898680372172E-002
   6.95772884260521        5.92309869196699        1.73566535075820     
   2.82480100194523        5.56525693927352        5.95850034823472     
   2.92862983435679        5.76495767380989        1.95686371417435     
   7.10653797783989        5.56854263807759        5.87307741043728     
   1.11621192980901        1.39580541253143        3.94534764630960     
   5.24857988491026        1.54071345272063        7.79896313792765     
   4.85833913282036        1.96316943140393        3.86617695263150     
  0.810812118350834        1.90418166320208       8.419555782446893E-002
   2.88306948989121        1.83721709014131        1.93776144525918     
   7.04435848542434        2.02741651435358        5.63633275399753     
   7.07016267526532        1.80406133717585        1.78676163329179     
   2.94068720623488        1.55463822775272        6.10196768862324     
   1.04900362929547        7.75128286112618        1.97432958419859     
   5.65781467247217        7.73888550422238        5.83089996280556     
  0.864424190129346        3.73581545762721        2.53488008297864     
   4.82994459568567        3.65925947980408        6.17543224051031     
   5.19976709666021        3.86583886144194        1.85338570959057     
  0.858105916606149        3.62219473587089        5.65887529857367     
  0.945743545711626        7.59656710754398        6.40219111777966     
   4.88372358994511        7.70104422956441        2.19504079662705     
==================================================
     Total energy (eV)
--------------------------------------------------
  -276.260303080970     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.758813812753991       5.918120304884458E-002  0.171348763132661     
 -0.768968668764199       0.737499156641672      -0.214945762631308     
  0.352440371449484       6.570503244806886E-002  0.149824314938959     
 -0.324120179361020      -0.181731874426007      -0.779852713212107     
 -0.482757487422555       8.462134668827347E-002  0.178140818356770     
 -1.167449434927496E-002  0.727688799838757      -0.150303592704049     
 -0.402035443079188       0.207430444124283       0.355566151739236     
 -0.293148122740802      -0.489899634677269      -0.790549265051719     
  0.302525408933594      -3.858473236677231E-002 -3.136834120034140E-002
   2.23088683067160       0.116201087088232       -1.43302986585733     
  0.900228475148730       0.160163572853434        1.43342004279650     
  0.985692290147661      -0.175013858454756       -2.12527968568288     
  -1.14439126833039      -0.712284518459478       0.714959020138196     
  0.434719801855534       -1.23024429759399      -0.731559877492163     
  0.150848796198604       -1.25060358272504        2.16640458954400     
 -0.240758599976758       -2.61356733626869       0.105382140218847     
 -0.550466116720620       0.137604355344426        1.32543161110295     
 -0.534484698876995      -8.157984719126456E-002  0.742107659424828     
  0.159806354888855      -7.779396861150238E-002 -0.524446538718231     
  9.795251633811961E-003 -0.240104201171153       0.290729842389671     
  0.800188300873458       0.113355104591653       3.917386264506271E-002
   1.27405668425305       0.436885872193724       2.109490273109361E-002
  0.214176005163764      -0.517997246966014       0.482665336451395     
  -2.12647889649838      -0.270965182845968       0.461781595886034     
 -0.201084259999768       0.401001244185664       0.930748761513897     
 -0.387698984305867       0.323010013832640       0.271290843921156     
  0.171819163395580       0.171178378626806       0.112592021781413     
 -0.156645008111498       0.671337529094369       -1.39478884606247     
   1.46007912156433       0.461991362553385      -0.506200137496946     
  0.228896857711387       0.117851697179496       2.055190116344202E-003
  9.987450036287173E-003  8.273071148821687E-002  0.608283507015431     
  0.621373418424529       0.177520983348649      -0.130901393229625     
 -0.113198346684253      -0.745584546539316      -0.562943898840879     
  -1.52876774908799       5.711767671412152E-002  5.229167379514613E-003
  2.014136079803860E-003  0.185109015590284      -0.982853956763116     
 -0.242719848023120        2.01739881350176       0.197277891373149     
 -0.271297903582428       -1.04117401502886      -0.731376796697332     
  0.614839894347404       0.681036061443560       0.176596448093119     
 -0.512518590491362       0.109103822761525       0.230729563666924     
  0.128782110859839        1.36258942424705      -7.985741653324664E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -89.1313810752506       -57.4567481624154       -65.4681273407406     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -19.9297523905362       -6.00141566220599        17.1521754545109     
**************************************************
     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
--------------------------------------------------
  1.950324314642713E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.11782703100157       0.183715117523191      -0.226812786402382     
 -1.230155683026200E-011   7.91769683623631       0.123185581235070     
  2.774687602443517E-012  4.806867260853602E-012   7.92074651316172     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.33278053844445        7.88426409373131        3.90524351709200     
   3.10201362655933        7.63430978260005       0.145796502647354     
   6.93039183190423        3.87434278955082        3.81389836672521     
   3.14143826135043        3.85297340952060       0.252729181835819     
   3.03213681306964        3.78433050017476        4.04322387801378     
   6.95483838282345        3.66021414197377        7.75994465077174     
   3.04739773463056        7.60737782347206        3.89987118537281     
   7.19230841354988        7.92641586124993       0.102690451547173     
   5.00837091410007        5.80098620843642        1.97101679715961     
  0.836372437942830        5.63014691802417        6.12093278348681     
  0.849859213185862        5.70069114890172        2.03351577082914     
   4.99902758729148        5.82466661787083        6.00294020496099     
   5.06761683691086        1.84499008923342        1.87718335845443     
  0.987704439887642        1.77890735237013        6.00240804865736     
  0.978946251970420        1.86607559791431        1.97887753211635     
   5.09906466201215        1.85227071265548        5.81744525504036     
   5.09427577518999        5.55877897784364        3.87986810650885     
   1.03247127487693        5.32625672980916       0.135067359853711     
  0.905615543892706        6.01145716446945        4.08149137378438     
   4.94358862364711        6.04352785626919       2.049443781926682E-003
   6.95850925751345        5.87586193620133        1.72480635482085     
   2.86535851417431        5.55104078222107        5.95160061020502     
   2.95347217435751        5.74177043161744        1.96273748387552     
   7.10368532330783        5.60103362727605        5.85122575775391     
   1.10566521059097        1.41273319459966        3.97045449819175     
   5.25782400605666        1.56225595599560      -7.678383507215804E-002
   4.85799145859763        2.01872724354949        3.77654087807603     
  0.751259002137451        1.93283300355936       8.635163004822488E-002
   2.90290082951769        1.83100173346035        1.95208692399442     
   7.04098969184644        2.00380935471527        5.60797574463409     
   7.09083462071701        1.76575475902479        1.80466963264868     
   2.91119390688685        1.55319886374522        6.09573649848458     
   1.08992170796031        7.76120988279589        1.97884082057800     
   5.68117308832380        7.75072203931522        5.87523623945612     
  0.869457739032362        3.73174409657087        2.57798827836638     
   4.85417168805239        3.64034770986881        6.18649106717376     
   5.18772556818411        3.87081343599654        1.77383369314302     
  0.837679855678298        3.59849395853860        5.67530824579485     
  0.934439296644777        7.64304267063742        6.41325581461514     
   4.87903685813353        7.72137723883886        2.17841862453888     
==================================================
     Total energy (eV)
--------------------------------------------------
  -276.177653542600     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.720156996023100       0.194006753129288       0.184048245983320     
 -0.675263627369521       0.653456196580858      -0.109725132417923     
  0.344937173878092      -4.878824187798519E-002  5.609854272941629E-002
 -0.325781159818451      -0.147409293224489      -0.818432114560743     
 -0.457972229512562       8.218377889372294E-002  0.103682361439723     
 -0.121485386069343       0.780130510026380       6.262979872680935E-002
 -0.541326113560932       0.283149909686611       0.270792215162569     
 -0.305294882959192      -0.480280479736917      -0.653008114764899     
  0.422487828449708       0.484951043253781      -0.405378610370626     
   2.12263842189160       0.559251696361896       -1.18851335536611     
  0.896365828828234       5.107468194279201E-002   1.49308089677212     
   1.10719038315715      -0.432070474273550       -1.34838370227166     
 -0.424626592553427      -0.592564954400879      -0.116331994965856     
 -5.620494680456583E-002  -1.98384795098474      -0.629146391509916     
 -6.879076032931258E-002  -1.36462955032109        2.12578724122978     
 -0.214007963317854       -3.01197070813878       0.228871704124477     
 -0.516399666164242       1.441149350635013E-002   1.58917610521602     
 -0.384781263230713      -0.203230471498988       0.244966878404638     
  0.120332467264176      -0.359886329756424      -0.425819344724294     
 -0.101046004133808      -0.381257014664026      -0.249811477253341     
  0.680597762550028       0.275762042242004       0.204406631627491     
  0.778552321048344       0.534121186047486       0.162428072097213     
  0.236469885907394      -0.434423447072256       0.447439895417455     
  -1.73242566645260      -0.291019149063539       0.341230579925592     
 -2.747089276819982E-002  0.261455446003039       0.669331725367276     
 -0.502018032662126       0.338471994914163      -0.293601556103015     
  0.227730396445872       0.131533810322569        1.37100460637227     
  0.223217277922069       0.586883980249222       -1.14766472999549     
   1.09080269883665       0.544619721209162      -0.655584285473051     
  0.267005514185067       0.286784218981640      -6.692016031611937E-002
 -0.282576809934982       0.227076856175712       0.649692672533758     
   1.07341517816577       0.317234670175105      -7.854757234596749E-002
 -0.101964311143865      -0.628054305362739      -0.604749930271707     
  -1.83252705596542       0.139109149068496      -0.389696260136994     
  3.196672029027529E-002  0.179719428367853       -1.00780752211239     
 -0.353575187662539        2.52961076227859       7.456277686432644E-002
 -0.154521180958801      -0.964051461438539      -0.501074411280902     
  0.622916134281675        1.46329171136464       0.119036170465569     
 -0.410712468007137      -0.374540809771268       0.167678681603284     
  6.410356668756334E-002  0.778677782078796       0.120591657033489     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -85.3513299651115       -50.5911872796385       -66.7176368716727     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -19.8750069922739       -6.12392753009802        17.5203427853634     
**************************************************
     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
--------------------------------------------------
  1.950324314642713E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.11273765022322       0.190786373378732      -0.231650123255513     
 -1.229644510861578E-011   7.91468478171102       0.123137529461456     
  2.772648076442378E-012  4.803120758655280E-012   7.91747109110053     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.32575671805715        7.87650374168758        3.90946604008605     
   3.08382910578638        7.62913743087054       0.127618805911113     
   6.91482036036870        3.88496962132056        3.79579369214450     
   3.14283978992533        3.85767552838320       0.261923521494758     
   3.01246524622861        3.80064206988767        4.04597437169797     
   6.94645733725732        3.66920244973407        7.71925286323535     
   3.06010615300853        7.58747937005102        3.89547770706057     
   7.18505168979921        7.91771196999157       9.504507500990221E-002
   5.01056365557332        5.79612407247103        1.95829745883018     
  0.845923688578291        5.61892681622063        6.10733722587720     
  0.864671816187981        5.71767242445024        2.03970348279507     
   4.99072954086877        5.84448903263866        5.97532306660826     
   5.03663194000183        1.84588085469753        1.88888843826027     
  0.998382693591097        1.78528784866156        6.00124551793909     
  0.990953936904033        1.87285876845867        1.99544180328903     
   5.10076208954790        1.85537189854624        5.80724903608050     
   5.07865655629847        5.58121347630014        3.86776769727623     
   1.01467154943462        5.36863959090284       0.178481290854228     
  0.966405924027633        6.06179093410993        4.05258354059099     
   4.97850343796413        6.09280844334778       1.374632756504252E-002
   6.97458431947199        5.82924846157289        1.72160061596268     
   2.91691000894782        5.54094008132688        5.94806551494494     
   2.98128188681201        5.71423635768043        1.97554142493571     
   7.07362603543742        5.62272012955158        5.83630698910869     
   1.08982465240969        1.43163063051802        4.00494711203909     
   5.25640021607551        1.58875277681129      -3.661373571270184E-002
   4.86054135640020        2.07671627102143        3.71491863817872     
  0.698141347271891        1.97218313447609       7.009821424751674E-002
   2.93817326413298        1.83027199871176        1.95660100924185     
   7.03777644204692        1.98656085473542        5.58141234291620     
   7.10379245152479        1.72866313234963        1.83799883637179     
   2.89643927475685        1.55733495023018        6.08952054647339     
   1.12724093209166        7.76032406626330        1.96984435373678     
   5.67694542660679        7.75985155462212        5.91034166071379     
  0.878901776890291        3.73279759887663        2.59843178897808     
   4.87038082946175        3.65600400125142        6.19779112932189     
   5.17434086022979        3.85785590216893        1.68705950236108     
  0.828515823360147        3.59603419789934        5.69141840055891     
  0.916357714684389        7.68435061654237        6.42650901560259     
   4.87428538369294        7.75620674690654        2.16501077231186     
==================================================
     Total energy (eV)
--------------------------------------------------
  -276.156034821786     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.661591485372465       0.282692625640423       0.239427646189521     
 -0.596283372529792       0.604996620126544      -4.378286198776152E-002
  0.406897610670351      -0.139994190978661       6.386918268381651E-002
 -0.435742462612905      -0.180949479726436      -0.958515742993233     
 -0.434557605101689       7.159392294602568E-002  0.118663659128732     
 -0.213233931154887       0.882845339478940       0.185345378521459     
 -0.608967608824415       0.376188237240863       0.229242161103911     
 -0.289068390258017      -0.387355275297277      -0.540453878798852     
  0.554296521320939       0.791238521958514      -0.510567910509488     
   1.68161871307773       0.895378851236824      -0.834694711989294     
  0.788757902399775      -7.152875666342408E-002   1.70131606183781     
   1.27933250893427      -0.597552847398761      -0.565439087527213     
  0.279969558513960      -0.507435191858387       -1.16126767866962     
 -0.569994991618405       -2.24287638684423      -0.483910050126130     
 -0.341117352241196       -1.46908545008231        1.59933854465088     
 -0.312804865541672       -2.61749621461976       0.533512232867309     
 -0.447412267391662      -6.752553637179852E-002   1.48676700873349     
 -0.194859342819059      -0.366900479214046      -0.773563077035415     
  4.471497578418199E-003 -0.620343832821511       5.825140434319540E-002
 -0.198295961789843      -0.457626510340461      -0.639793265013626     
  0.568145050502670       0.327833419571608       0.357472462554120     
  0.151883776798603       0.658206694113039       0.246905075009824     
  8.817668821856178E-002 -0.347869090012645       0.371847187660774     
 -0.909855600287136      -0.282399522359510       0.202907258534396     
  0.189077808467100       0.115574822217360       0.241044479606673     
 -0.476410840178346       0.256708803737885      -0.957859401562777     
  0.229445727416540       0.199319930842861        2.77465406462201     
  0.670187500313545       0.341268669694455      -0.478211194101099     
  0.470317664204805       0.555042205835829      -0.693518354540047     
  0.306846731492384       0.404278441859362      -0.121756952278834     
 -0.323347594295409       0.342416474352328       0.614846719083586     
   1.36725672083740       0.365561627109239      -8.254590808644498E-003
 -7.221781670628118E-002 -0.513074841358098      -0.598184997969421     
  -1.92520142216023       0.245254068150396      -0.751476765811112     
  3.614482988486464E-002  0.370216714212103      -0.924492935102260     
 -0.380999770927264        2.18651437976741      -0.175675795157844     
 -7.090909695828813E-002 -0.436003721655701      -0.156017653734699     
  0.591250306113780        1.88462229465767      -2.470570888533964E-002
 -0.270844254030550      -0.802416697421535       8.538806287786814E-002
  6.912162979394657E-002 -3.681558187721531E-002  0.290954581525567     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -84.7485307876852       -48.9096600782257       -62.3615661655933     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -20.6378047693849       -5.06643922705894        17.2972979637316     
**************************************************
     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
--------------------------------------------------
  1.950324314642713E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.10450979627313       0.197008431608269      -0.235774136105724     
 -1.229262319221775E-011   7.91060049168645       0.122184463576108     
  2.771666147391339E-012  4.795119726188772E-012   7.91212355198785     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.31334725987476        7.86855187987052        3.91288892186603     
   3.06385979543854        7.62512117644590       0.106741238568078     
   6.89673704482831        3.89410374714189        3.77746040026997     
   3.14292558432345        3.86104594935719       0.267060630485116     
   2.99236157708221        3.81786661085925        4.04860424854497     
   6.93474559796595        3.67941996428487        7.67706792089597     
   3.06931764279076        7.56912934495846        3.88927148226622     
   7.17260009355816        7.90847995820149       8.461959077525463E-002
   5.01255400598531        5.78960589069193        1.94463969344863     
  0.860042638418140        5.60798937903243        6.08917763415833     
  0.881720591403750        5.73540380530099        2.04911812579991     
   4.98447585475568        5.86184846993415        5.94427259515562     
   5.00489744633728        1.84514749663930        1.89918640617110     
   1.00623758461274        1.78832978317473        5.99799863555622     
   1.00125790000556        1.87565637581938        2.01533648880722     
   5.10018808111999        1.85235967017177        5.79616534015052     
   5.05417837025366        5.60208822064343        3.87445756366240     
  0.998975538645036        5.40449448956957       0.207878282944682     
   1.02727358861251        6.09967762316078        4.02345255795390     
   5.00808999750588        6.13369725439458       1.494694645551001E-002
   6.99862125461679        5.78651929680397        1.72218112936873     
   2.97177709076819        5.54017764161455        5.94459291744022     
   3.00726297888554        5.67841118437594        1.99200624801395     
   7.02838586865694        5.63989040637618        5.82113166254769     
   1.07149500235874        1.44958018744752        4.03987895928673     
   5.24730161311300        1.61726305329312      -1.225270419262442E-002
   4.86239112980081        2.13565530480382        3.69744813672581     
  0.656811131049353        2.01420709040413       5.183489848958952E-002
   2.98086206919855        1.83889113520523        1.95002176221094     
   7.03243510604528        1.97093785821621        5.55668452787993     
   7.11131564538274        1.69613195333922        1.88283711145173     
   2.89937388066689        1.56893829584981        6.08074855196374     
   1.15859093829001        7.74829929384875        1.94859665487662     
   5.64569963555508        7.76796038259253        5.93100926102615     
  0.893209986804554        3.74080489246782        2.60022182059108     
   4.87801482473070        3.69978454794129        6.20635272866206     
   5.15819458428648        3.83759262925232        1.60138417598359     
  0.832023475050322        3.62092152832811        5.70711050710481     
  0.893745989604199        7.71391352088805        6.43787131206998     
   4.87254069509978        7.79646260640822        2.15513201318383     
==================================================
     Total energy (eV)
--------------------------------------------------
  -276.186832289819     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.619382832252187       0.331451120982200       0.316686909758053     
 -0.484360274426040       0.588716696720744      -2.570173719489368E-002
  0.453645048643019      -0.238826018622770       0.126994713890066     
 -0.601309484794543      -0.274938574206314       -1.15156327958366     
 -0.349205606985271       1.918776602979446E-002  0.178575190849349     
 -0.331463831844567        1.00682507420069       0.253074894992522     
 -0.542802882638465       0.512182395531252       0.231168078814749     
 -0.301252516974228      -0.257584270328482      -0.434896266795999     
  0.714830326502383       0.889004919919006      -0.453576883949929     
   1.18857719203968        1.21729628920959      -0.371731874923794     
  0.698435824324358      -0.316475894346046        1.68332399870343     
   1.47078710157386      -0.775256886199373       7.806759796761718E-002
  0.879178726087787      -0.337305449599607       -1.76975221860136     
 -0.822543192931657       -1.96184479849272      -0.331403713435075     
 -0.584299793943801       -1.40292865723454        1.10285560656553     
 -0.558430711044802       -1.56081155712264       0.855994467244369     
 -0.369193923650929      -0.100336480774801        1.03666037319401     
 -1.866467075231061E-002 -0.452527861415805       -1.59284548640724     
 -0.212997952940370      -0.803926356526112       0.541568063247832     
 -0.285667248210171      -0.489298898697122      -0.714351878871889     
  0.337576506214383       0.405606996696502       0.506131203863653     
 -0.437717202029784       0.789134874408392       0.269365300678286     
 -0.105045247439901      -0.216062970944861       0.275703644502644     
 -0.145549389587217      -0.300526565514624       4.369255690580894E-002
  0.362374981378210       1.593435556106852E-002 -0.229324471137658     
 -0.375334369854716       0.105388788221381       -1.38403977279020     
  0.252479314658704       0.223347715044138        3.40881164792688     
   1.06411982976133      -1.881675144601872E-002  0.185775702652849     
 -4.014145093222290E-002  0.453107880271704      -0.657224134899478     
  0.342603448466973       0.514462016677394      -0.160528359718206     
 -0.435268431972408       0.459889616901770       0.495538658533579     
   1.37659324601646       0.326986650410082       6.397678379361937E-002
  1.246217766387073E-002 -0.140730263987725      -0.578400579171901     
  -1.88255546966043       0.389114498565161       -1.02877520549206     
 -1.165300704168182E-002  0.284837707024550      -0.875009267019046     
 -0.279194717224345        1.21242379750244      -0.479576308191976     
  5.075707172658344E-002  0.109242591310961       0.320711399190823     
  0.559461898118306        1.55619667988845      -0.159934962168638     
 -8.677373522148403E-002 -0.944975490604057      -1.801584029742860E-002
  0.112173657456865      -0.815568880216401       0.446818742264377     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -79.5978962680528       -53.2195322253920       -57.5237505547499     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -21.4800572256692       -4.85288251563333        18.2998976265089     
**************************************************
     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
--------------------------------------------------
  1.950324314642713E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.78407561163970      -0.139765041548625      -1.361788899428070E-002
 -1.265592061069730E-011   7.95685914339569      -7.360118059115524E-002
  2.719567256256926E-012  4.778703155552958E-012   8.01546837295904     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.77027248647980        7.71226721207901        3.90557235734793     
   3.14874372874897        7.68794868236855       4.285952534486157E-002
   6.91610649100704        3.55413336448370        3.91302718118561     
   2.67550508258622        3.78538666089629        7.92478269928648     
   2.94042617484797        3.68751389087881        3.77333668181992     
   6.81780781647718        3.75345120559810       1.275664413614379E-002
   2.86477881437444      -1.098361099983388E-002   3.79678395098734     
   6.87727876706001        7.66520088564630       0.112513755276469     
   4.77954014125088        5.57666842532149        1.87407164522446     
  0.906107677907928        5.78192123378499        5.83427887064825     
  0.957674608889304        5.79651445599105        1.93746685077147     
   4.83541280457782        5.70562822077630        5.95318360405579     
   4.80004205636698        1.73287371741512        1.90552784836822     
  0.898797935542916        1.70914338485932        5.94025126814114     
  0.886633598449486        1.85028538225178        1.93596835884041     
   4.81566008266141        1.67484533893327        5.95718144856352     
   4.53964469386927        5.75736336436959        3.93631488085728     
  0.674826191814087        5.68267580248359        7.90416921637988     
   1.08434593752599        5.96109691465698        3.81832303373529     
   5.07202478424836        5.83373023406525        7.90620752793116     
   6.79765418146433        5.67207397651002        2.14388585522690     
   2.83111451449008        5.96169727410306        6.52845690655794     
   2.85314737127590        5.51268469509259        1.86532262649387     
   6.80043389207925        5.46906115342925        5.63811966504069     
   1.19371515637539        1.62692733211294        3.88748191066805     
   5.31528965043391        1.51416669061980        7.95072482981738     
   4.78687722478821        1.94605875534180        3.96710118924261     
  0.769610991779451        1.92091492156764        7.92063641221565     
   2.85499068480534        1.86629720346272        1.56965756720494     
   6.86119473927709        1.80021884587548        5.79041750517296     
   6.67750278020411        1.54692287175528        1.93232002259996     
   2.83405867246993        1.56535010587369        5.97134539984331     
   1.05316830024193        7.80767198465792        1.82172537602325     
   5.01281301110639        7.70480216494893        5.57058659711313     
  0.850438557084080        3.83268105773091        1.82640815606278     
   4.78569513277116        3.74416615418289        6.17711011999210     
   4.97553450960932        3.66045657296460        1.69460959100075     
   1.09232830177794        3.60474346417232        5.66327536167989     
  0.639395640651875        7.67924237246725        5.96471995319811     
   4.84475079454199        7.62280961995941        1.76602679757142     
==================================================
     Total energy (eV)
--------------------------------------------------
  -276.731349111767     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -2.968855739546822E-002 -0.548786441508411      -0.367015109678345     
 -0.757239111729676       0.514923307390693      -0.463599933992593     
 -0.462353839142392       0.406217684122106       7.155599238694370E-002
  0.272963378863486       2.867316016129993E-002 -0.619888178940220     
 -0.146738483938305       0.289686238659233       0.555701554840411     
 -0.588033741764888      -0.495564123397730      -0.744726832051827     
  0.829173023416620       -1.20311404160872       0.494600826990252     
  0.218231227899472      -0.464671357010591      -0.512652198414058     
   1.56600541744254        1.79034423003203       0.923340237054223     
  0.916821629497939      -0.281453952766015        1.68170802962696     
  -1.14366267015272       0.235032671700088       -1.44076725153314     
 -0.435961557392869       0.109823030374956      -0.435363309079543     
  0.433602744011561      -0.512091969785321      -0.510486980392797     
   1.52505390742132      -0.288405565929311       0.490436850738842     
  0.271710517033273      -0.913752315332292       -1.15956958519471     
   1.22308644612202       0.757597137852587       0.766328325041481     
 -0.165518383847909      -0.783123428523835      -0.210840404181273     
  0.121273106836334      -2.390384789872958E-004 -0.133717508298744     
  0.552681417542421      -0.163299915649973        1.76124450736614     
  0.188013925630107      -2.274166801214122E-002  2.217228211857876E-002
 -0.611517478952350       0.159127877214301       9.861909555782909E-002
  0.343958361399734       -1.02032788016237       -2.07726738841671     
  0.487363107268315       2.896630383086922E-002 -0.765743168837906     
 -0.703151578374283      -0.359381696501367      -0.342637651986408     
 -0.844532683683280       0.656858066041630       0.371250431819382     
  -1.97432093618969       0.403035785408554       -1.11100922003075     
 -0.454408603268834      -2.612166076202116E-002 -0.685568140341340     
 -3.439851811095088E-002  8.046945218009358E-002 -0.307560007082079     
  0.323030046687046       0.105744157868829       0.727296089462216     
  -2.15549585344604       0.224778618392122      -0.786347278461416     
   1.91271111333393       0.163324939112740        1.47327077301206     
  0.889837318757001      -0.471453087533505       0.539362434403135     
  0.189987061499526      -0.318745544983844      -0.269456421101432     
 -0.500266696017849      -0.100306648471226       0.816952461089332     
 -0.122381643712111      -0.491088112326572       0.852625507886830     
 -0.590043341951013      -0.530667840282061      -0.146434436046475     
 -0.393121361274739       0.146136841037126       0.413628066321999     
  0.396540829294188        2.17483540674700      -4.571717516139811E-003
  3.535720849401431E-002  0.606247569608874      -9.497093018004719E-002
 -0.586208816986055       0.116021180783528        1.12969889803700     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   7.97276158166532       -39.7739555165140       -69.2526840106061     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   7.40702803834436        11.3294647441366        7.79340040431551     
**************************************************
     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
--------------------------------------------------
  1.933584696858514E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.92214922981548       7.909838491652155E-002  0.108074642520158     
 -1.255263486034263E-011   7.89596923064623      -0.135777512557671     
  2.605503491919700E-012  4.689579669079898E-012   7.87911839381354     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.31435912684765        7.73173394095882        3.46560798663240     
   3.26225980268741        7.61654740882744        7.58003105850328     
   7.21148456716405        3.87447637998302        3.48178948975940     
   3.35878591967459        3.73652745282804        7.47578744392379     
   3.36562742633611        3.49075938751057        3.44854009462943     
   7.18142916876700        3.76391289590764        7.32598603006030     
   3.34239802972250        7.61461542663346        3.29976615306898     
   7.45978681171677        7.70860681795271        7.23040100594768     
   5.29010745211463        5.76327985578556        1.59303315156221     
   1.46531415276556        5.69627193180954        5.37134999461701     
   1.35149811365800        5.69445792641914        1.47929727886103     
   5.25213136261792        5.69461155024714        5.48090411615890     
   5.39984553587454        1.77879732828239        1.49752685364824     
   1.43478824250314        1.72309364488994        5.45960850700265     
   1.34046006953224        1.78386936812971        1.50964603944782     
   5.28484815458371        1.73622030653492        5.49567915465158     
   5.58668753647712        5.75155461746095        3.46819052489436     
   1.63254923339060        5.76998442479700        7.45158163526129     
   1.43414897292053        5.58638167126575        3.40685501060835     
   4.89492206942588        5.58526656056242        7.54597284532143     
   7.30232517400625        5.66746336021086        1.34018479177300     
   3.37738172864246        5.75778349112328        5.13736176414886     
   3.33792393103059        5.92423200434645        1.65119349676456     
   7.34511690982709        5.59315276312438        5.60883773137338     
   1.12101431400516        1.86524207952363        3.51452720362082     
   5.08125197570620        1.59747556395353        7.44529670657377     
   5.45828883183008        1.77429868708415        3.49642284369915     
   1.52476237993137        1.69431979094696        7.44122790387556     
   3.30607486031112        1.48327996454452        1.71728833482000     
   7.17392376729993        1.67812047233247        5.79417674181937     
   7.41587051534846        2.18067305220476        1.49747077165152     
   3.32404235066293        1.71591150927048        5.30604546090970     
   1.19352005369054        7.57682248530915        1.64408633340965     
   4.93663523324132        7.64353608282157        5.27629338931483     
   1.72915364735748        3.77063518637472        1.62504758616688     
   5.15246179345652        3.82042706746529        5.54162198682948     
   5.09994461346762        3.63482683555968        1.46700479058123     
   1.42836160582217        3.77533640234074        5.57773517290551     
   1.21751921144836        7.63099495195621        5.33068995991541     
   5.02784742985675        7.65835813439400        1.53751618772943     
==================================================
     Total energy (eV)
--------------------------------------------------
  -276.716417482694     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.129502000744981       0.244279122867041       0.320725838317258     
  0.654295604640361       0.401303413193914      -0.596405033290893     
  0.623585917226425      -0.498676657349254       0.159482462075023     
 -0.507740824376140      -0.454325933808221      -8.937902133259613E-002
 -0.147065926089331       0.551772583200071       0.144269608186093     
  0.228138714680334       0.108132483253486       0.249639013704774     
 -0.342263568067520       0.479113463131936        1.16319092525182     
 -0.387759095040694      -0.244822580887599       0.710884174606338     
 -0.303902399372024       -1.28953137363711       -1.74520735876654     
 -0.583704950341167      -0.694941855361227       0.358601227253708     
  0.637756201832423       -1.17109692051835       0.231164654076731     
  0.469933307284734        1.81772687103318       0.131225800169119     
 -0.915879489334382       -1.42142686456525       0.763264163501980     
  -1.46981830984435       0.650312965918670      -2.368418820886580E-002
   1.69724868573760      -0.107584384190457        1.07442377837548     
  -1.14947517342850      -0.529499217084463       2.100876550671672E-002
  0.106457778223484      -0.200464470645983       0.930865458659663     
 -0.361887880996219       5.111291777464175E-002  -1.38545108647210     
  -1.06064318448910       9.746539106828832E-003   1.01775501259451     
   1.20338314495147       0.702246886769464       -1.38592446855522     
 -3.367383559086531E-002 -0.247016660334653      -9.383153224725695E-002
 -0.651790749046369      -0.452664849088488       4.898383477656196E-002
 -0.641933444867908      -0.756592505141560       9.116058790651324E-002
 -0.648472277252449       0.598774017114940       0.174709376577987     
 -5.602337658975993E-003 -0.116987643251771       8.165221811598043E-002
  0.161466963540720       0.202735937171020       0.361826318391689     
  0.516567269002272       0.309303279208406      -3.185572118527331E-002
 -4.649504029249187E-002 -0.324563468702774      -0.258636940639433     
  2.074595438322227E-002  0.839446826797317      -0.119052941858707     
   1.33209179308241       0.301845745843746      -0.263888435650262     
  -1.98045140236124      -0.396450458642931      -0.502724378365968     
  0.154864613524310       0.381610509740240      -0.365547264112468     
 -0.493749546754924        2.19438373267906      -0.581205928716206     
   1.63468303440146       0.646537870776161       0.538175174835141     
 -0.575481922906247       -1.07914203920430      -0.876197746419665     
  0.597375852523266       -2.24122605647960      -0.105357182908666     
  0.171613461640202        1.82407872975563       0.300851414968875     
  5.156883660794695E-002  -1.22385390948226       9.644256129203678E-002
  0.108241022694061       0.528200956783368      -0.291015836376888     
   2.07003322583464       0.604107592190550      -0.257222051174176     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -23.8312942917310      -9.279147170811082E-002  -10.4764078131757     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.82640484753416        7.25857588652023       -8.35727401423516     
**************************************************
     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
--------------------------------------------------
  1.933584696858514E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.91792955343149       9.552419111767864E-002  0.100393480316618     
 -1.252880710176063E-011   7.88363618442590      -0.122840053524900     
  2.604738540555102E-012  4.687593859456891E-012   7.87942409063496     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.31071688547808        7.73591846278728        3.47873992469478     
   3.26547621300879        7.59360780681574        7.59493815014683     
   7.21837497086821        3.87689004231019        3.48364909032215     
   3.35447255060887        3.72215343902463        7.48180705938312     
   3.37817353388970        3.48360779654277        3.46367504897854     
   7.19193511733049        3.76673488872370        7.32610861206821     
   3.35265716915535        7.61234705646688        3.31850758326961     
   7.46992865342183        7.70212919390817        7.24071341384946     
   5.27628949273163        5.74414645568823        1.59424152638238     
   1.46799599678991        5.70350329789871        5.36867379874094     
   1.37970162227056        5.69322827021033        1.45802362452088     
   5.24041681762915        5.71009431236336        5.46412345931999     
   5.39586523372562        1.79545984216826        1.48961369715489     
   1.44830053882459        1.69354676250817        5.46288615660208     
   1.34239786898954        1.79252083875443        1.48549311051551     
   5.29048420588573        1.74293277361041        5.49834849261018     
   5.57887126509845        5.72430956156260        3.48505455686631     
   1.66928547477404        5.74773345942431        7.41839774519723     
   1.43423922713449        5.47624956614820        3.43137622423000     
   4.87684216668715        5.57735417446785        7.54946476582942     
   7.25826882042839        5.67094746414743        1.33237718352348     
   3.35974888004682        5.75875577172657        5.18923005000685     
   3.34212843054161        5.91155565000014        1.62804704921319     
   7.35609461440703        5.64578201791590        5.56399907175073     
   1.11614662258966        1.87279467532661        3.46494288744726     
   5.06308747359765        1.62934404529240        7.45722713182067     
   5.40546982289192        1.75496999293683        3.49114299394126     
   1.55321863443859        1.71785315240248        7.46410738194330     
   3.35252005925472        1.52104277569598        1.69966737003166     
   7.19223972788800        1.69903409758980        5.74040384551749     
   7.37132128910847        2.20665472702643        1.50098622340825     
   3.28745588166871        1.73916876765029        5.29256886334578     
   1.19021745452575        7.60399476918454        1.64057987864358     
   4.95224672015931        7.64408705373749        5.26007539260704     
   1.76913664641196        3.75316394529167        1.61499452207394     
   5.14005138326322        3.82713046734901        5.48963395943428     
   5.07170997913725        3.66036599415088        1.50680999112579     
   1.38721877593329        3.75670420253739        5.63045643774267     
   1.19005271379281        7.65426918875546        5.35410980852667     
   5.00757124410587        7.66240108154507        1.55168578394977     
==================================================
     Total energy (eV)
--------------------------------------------------
  -276.714413001679     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.200442089386088       0.192656248616531       0.229050049407510     
  0.768109470962817       0.546816864253731      -0.562816898424003     
  0.660858097171844      -0.472766510411755       0.217263201975624     
 -0.435890577843029      -0.407220145250159      -0.177696348397785     
 -0.264703326478150       0.585284083216920       3.041507498380347E-002
  0.200598063342160       0.261670222310319       6.009783294049015E-002
 -0.350785531252658       0.514231112243168       0.819328276675750     
 -0.560795732888471      -0.243770058844024       0.719467254556492     
 -0.120249953351004      -0.860251242534775       -1.63249780530802     
 -0.842937274782904       -1.19759714475385       0.541976124164638     
  8.567710870376749E-003  -1.16244674300079       0.743379847143410     
  0.699600228420617        1.26721814444213       0.496337398676672     
  -1.23196799786765       -1.26950411759696        1.02592126240049     
  -2.27286413010092        1.71328014487477      -0.302239442999063     
   1.48831484619694      -2.795608419089050E-002   1.59716140116047     
  -1.37160046791539      -0.272247335318625      -0.230205651438009     
 -4.671387852805931E-002 -2.044012613514352E-003  0.515645422454483     
 -0.661231052879192       0.224819051808136      -0.769306375863808     
 -0.944291033637427       0.396354673456061       0.158327726463148     
   1.33034259845173       0.724125468811928       -1.49197921644164     
  0.579730583680632      -0.155457723364325      -0.137166560763956     
 -0.514160845283502      -0.264624466893873      -0.167165680405794     
 -0.871998346221485      -0.550367380575807       0.415979155786117     
 -0.743387842176248       0.496005112466148       0.392981962321353     
  0.126899419393363      -0.249132604121759       0.607533141994056     
  0.391168303754668       0.174748655356831      -3.402778172890514E-002
  0.653947014799570       0.287241206626762       2.880894246614920E-002
 -0.151744491989148      -0.503263309398346      -0.727070336644102     
 -0.568045001905575       0.592016448672414      -4.656716285908465E-002
   1.08355143906609       0.205965208741900       2.740946360144341E-002
  -1.10886891678731      -0.444477949626157      -0.627361848422258     
   1.19304851751232       0.143030953009181      -0.252662799933856     
 -0.428631690052169        1.44743534078726      -0.590241959855701     
   1.48946767820799       0.780259180888030       0.663509568928939     
 -0.698686792391998      -0.762544325233604       -1.00926339276055     
  0.705240767047043       -2.15706507464605       8.541928481725318E-002
  0.317242608566736        1.54610636455210       0.224180867915440     
  9.808378777800260E-002 -0.947322124833565      -6.033285338324100E-002
  0.387390922693093      -0.326177554682546      -0.463964719638621     
   2.20727779925054       0.169036942068936      -0.313575995620714     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -14.8162734154083       -1.73262781774035       -13.4519189639436     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.73134930412924        7.97480979057001       -10.5758167147452     
**************************************************
     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
--------------------------------------------------
  1.933584696858514E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.87129822642098       0.107385481215623      -4.902691145072296E-002
 -1.301775025699182E-011   7.84679515707087      -0.148584782409032     
  2.298185900844078E-012  4.439308742497052E-012   7.95516244798200     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.52723316674532        7.53791077712727        3.01670376349085     
   3.65391700936434        7.32687572790251        7.07398473082811     
   7.60473574995430        3.65928814444357        3.04048726645774     
   3.50414800667467        3.59699622189376        7.21299100658089     
   3.69723721277838        3.76886618131110        3.17364478622130     
   7.48743252148335        3.72403159968317        6.91417220567179     
   3.61685130598215        7.55594777194512        3.13038504385987     
   7.68223584790982        7.55275613034751        6.99305318720905     
   5.69166056821659        5.37167904283705        1.17617980407036     
   1.63212192835614        5.43723759569086        5.12297432115964     
   1.65351629759053        5.35108059149585        1.23292635252551     
   5.58588595061759        5.53280236628368        5.23716567382359     
   5.66277002079644        1.59731012370584        1.25453169401435     
   1.62219767169682        1.50978442865578        5.26714355531838     
   1.53737326999666        1.47601499096408        1.27953583543656     
   5.68913775061827        1.62348302025039        5.29940229057310     
   5.60844694824301        5.81163218911545        3.22884731232005     
   1.72682461662010        5.59007561941596        7.11198746866891     
   1.53466666575436        5.17384818030913        3.20992237893438     
   5.35300517377629        5.33604101739209        7.08968147160093     
   7.52193907593310        5.92861949411611        1.04612217481937     
   3.58225175941532        5.38824518873699        5.00051758851841     
   3.64178334161227        5.00636161408896        1.19343397032352     
   7.52452222692899        5.23814626364100        5.09708009091769     
   1.41275658668237        1.40784000012876        3.28343819136092     
   5.62721461894473        1.96332608663626        7.29519838986784     
   5.67473091121179        1.29560384646046        3.23621161417809     
   1.63722610540187        1.32291763476463        7.19918178755933     
   3.64349425524753        1.97774885620341        1.29282006816872     
   7.57547909611749        1.57532610345558        5.43226643828470     
   7.44471063941359        1.03425001861197        1.26149143277406     
   3.64292125975907        1.52466759814454        5.08453921125098     
   1.86799483925048        7.26831133975589        1.39983452739870     
   5.55870285456509        7.52063403093690        5.57147387537899     
   1.34049667781216        3.38523549712308       0.965563172232413     
   5.68688884296874        3.46583356316687        4.90205894573639     
   6.19975714074801        3.41610127746637        1.44051718996798     
   1.75865254009238        3.47279911480736        5.28239810399504     
   1.50720302221769        7.40690119777296        4.91163708876020     
   5.26529682576650        7.46455157058101       0.962671679897969     
==================================================
     Total energy (eV)
--------------------------------------------------
  -276.772215219513     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.219702763982249      -0.825653315409570       0.650803197687491     
 -0.516488145942609       0.472572545400464       0.523668865442602     
   1.29019784320666      -0.402742199861445        2.33694987835686     
 -0.109441773573461      -0.982973522541678      -0.379722748684277     
  0.151213306094450       -1.48048360600317       0.622393137656438     
  0.455835672956447      -0.751540331354023        1.00183935168028     
  0.362635660033976       8.627122872003601E-002 -0.117899933241967     
 -0.226820950954535      -0.499620631854580       0.387826964479034     
  -1.72728055281686        2.13812171839265       0.299414489032920     
 -0.105357073267463      -9.202515067372095E-002  0.532192162614478     
 -0.470269768819117       0.534016513535472      -0.892820880815429     
 -0.125717808539139      -0.438041165220147       -2.64555840080184     
  -2.48660429614228       -1.41730612229342       0.251457763865777     
   1.38246454030199       0.443362488002163       -1.00816948020600     
   1.52702694292369      -0.600866327558363      -1.529958293373903E-003
  -2.63939159883084       -1.12755619463754      -0.855448542964314     
  3.874051528478207E-003 -0.525405384943360      -0.602995644473441     
 -0.115675924293813       2.155495340484065E-002  0.511023867102562     
  0.256573014125447       0.123251847842389       -1.17464429647489     
  0.636974588351365      -0.695382996616468        1.68846000885478     
   1.06331512133650      -0.711387715476323      -0.265264948988222     
  0.576436439451296       0.949934719501401       0.412362426629174     
  8.110623442712139E-002  0.642831727609978       0.157394090707425     
  0.211056766656891        1.29080660504082       0.335545221453281     
  0.106579777962624        1.04494494185887      -0.754357345601378     
 -0.168121032035220       5.597403942896254E-002 -0.922994101407245     
 -2.274888399946405E-002  0.260071201480730       0.733724986807795     
  0.542936301878492      -0.207393782036293        1.20012350350803     
 -0.123227417509952      -0.504761439191381       0.180703305761688     
  0.263209384676585       0.208074507117577      -5.431075086470197E-002
   1.94382760177717       0.826089820407004      -0.862621740018465     
 -0.213692455501996      -9.794750932694234E-002  0.359397927033819     
  0.302506659596876       0.607373065208248      -0.366237826950576     
  0.517197392879166      -0.344547892490477      -0.539473846957273     
 -0.414477079580608       0.921953345491342       0.215069204811400     
 -0.225809165977470        1.43602141778211      -9.837095686844963E-003
  -1.69453249356625       0.857216139369076       -1.52306297648139     
 -0.274575245709929      -0.354323086502904       0.350793122845304     
  0.171265586106057      -0.812706948450149       0.300846471988250     
 -0.405131257937463      -4.281919163309609E-002 -7.397327489706532E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -4.97982224850204       -12.1263393230663       -21.4960152057069     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.60316371993255        6.30658837505880        14.8075917942648     
**************************************************
     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
--------------------------------------------------
  1.933584696858514E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.88386510205348       0.121933422064082      -4.902898844804627E-002
 -1.299574063456793E-011   7.83896540365161      -0.155677865094203     
  2.319285141787519E-012  4.384006010858105E-012   7.94851926212228     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.55243058259253        7.54321459420550        2.98496944986758     
   3.64973235591755        7.31601505663215        7.05929206076384     
   7.62123153312934        3.65734874967994        3.03663612535590     
   3.50971856694590        3.60714595296542        7.16230720832220     
   3.70209478376811        3.77525695857552        3.15111045748607     
   7.48886792878434        3.69930024200943        6.91326185319820     
   3.65105507231886        7.56535349702264        3.12290287129710     
   7.70441525159001        7.57129857828634        6.97738865384043     
   5.69950575994193        5.36027398236544        1.17953952177704     
   1.63140293126907        5.43990427284806        5.12477130011283     
   1.66020201351604        5.35316528388698        1.24721526183999     
   5.58075609671298        5.54433967234823        5.22489353114003     
   5.66771857434137        1.60776347106718        1.25499134872592     
   1.61770034702833        1.48934663019292        5.25999734272840     
   1.54754080846976        1.47563768530818        1.26404537232264     
   5.70117188389880        1.64772599426729        5.27968690402194     
   5.62858445801467        5.79858683101888        3.20463689290931     
   1.70035415582735        5.58913093463013        7.07678522629200     
   1.57698869933138        5.17974220563301        3.19338997934562     
   5.42359934808035        5.35571255196483        7.06054870496436     
   7.56777016150406        5.97715238485186       0.997350939993840     
   3.63326140776108        5.36054984066132        5.06230971693213     
   3.66800676794088        4.99531557304494        1.18318432414529     
   7.54607378152744        5.28673316778082        5.13124938028543     
   1.39962160016005        1.38068713006490        3.23837616365696     
   5.69006219971179        1.95049100817901        7.24702420079688     
   5.68824583727638        1.30602727390298        3.22065450428383     
   1.64441648827234        1.32165582138704        7.16725975619797     
   3.67627939155877        1.96930312679480        1.27745875474614     
   7.61692221737472        1.59140373160677        5.41560714970856     
   7.50729714604469       0.981994445669864        1.28837098666920     
   3.63712440011575        1.48289996097780        5.09123088508678     
   1.91283747346605        7.26762128920891        1.40771833286462     
   5.58112307001376        7.51977543906296        5.57300047006190     
   1.36469206454873        3.40754113372295       0.938020888573041     
   5.67787616646972        3.45314851029846        4.91218206295109     
   6.23315169075792        3.43976537467860        1.44593651238206     
   1.80202573863294        3.47435368319680        5.27711680192637     
   1.54882971650517        7.39178481179230        4.92287906293214     
   5.24780634514826        7.49484221881926       0.952624167259717     
==================================================
     Total energy (eV)
--------------------------------------------------
  -276.566904880969     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.202104253155890       -1.12333288781730        1.11408641256479     
 -0.459654133635737       0.482652581966345       0.480139843450880     
   1.61377631245437      -0.260763491771968        2.57608446026594     
 -3.969768231777229E-002 -0.912093876621568      -0.205429950059222     
  0.121394967359522       -1.47405347976548       0.795870457617795     
  0.641205570044540      -0.390503071617132       0.928466976860453     
  0.273053872547750       3.508379675532419E-002 -0.149171049702930     
 -0.383471666631389      -0.658681977885475       0.330833920563030     
 -0.910962853021641        2.88788456911517      -0.108337994063602     
  0.197143140378023      -0.344676314230598       0.280675852791664     
 -0.479111429145148       0.723359524806597       -1.53761673582990     
  0.675756510838763      -0.250787194436875       -2.70225501315904     
  -1.56347829762760       -1.62405709720041      -0.148110937161298     
   1.91896239779696       0.875422459801962       -1.51165450206703     
   1.44781912075557      -0.669109285457209      -6.128458268075242E-003
  -2.40052469409663       -2.20742225681441      -0.690564576827984     
 -2.127398463395861E-002 -0.521153916225697      -0.497799161861931     
  0.111223998557080       6.054219785006552E-002  0.955134740646713     
  8.763356934270716E-002 -1.185140229914113E-003 -0.748906200273078     
  0.385542508266690      -0.898941827867041        2.33768116025707     
  0.330984306570523       -1.18826224873827       0.145108624425383     
 -0.256964661073399       0.833825663544426       0.122522174080850     
  2.846866852169703E-002  0.602237016805415       2.453103174072854E-003
  6.720057183036482E-002  0.951946824217761       3.251680823483019E-002
  0.321896637041667        1.25113559657328      -0.158218460227751     
 -0.263054490657757       0.160585261431068      -7.033586955838682E-002
 -3.141621081093297E-002  0.314145732467105       0.701882964656640     
  0.596225319691136      -0.144182432268635        1.66742912648560     
 -0.175767578521286      -0.270353609239561       0.146130019976597     
 -0.580362014078097       0.242762673391364      -0.184661890597333     
  0.782196050290559        1.68914954855108       -1.42899131029106     
  1.605837399637946E-002  5.565696962522507E-002  0.319943443524179     
  0.308584238046344       0.402895945697170      -0.525708606535455     
  0.455559623246816      -0.228183766288858      -0.744616097851774     
 -0.445613783789552       0.633671752018277       0.347453775960581     
 -0.126376777648897        2.10397732824237      -0.262298921106974     
  -1.85225936722344       0.270536078461526       -1.84179280001723     
 -0.462357139726878      -0.482014612688140       0.169796019271646     
  7.057599760178550E-002 -0.724285249985848       7.155864401431468E-002
 -0.189584248885906      -0.205792887500956      -4.190418526048182E-003
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -11.7137659256852       -7.39278237232038       -10.4322487183390     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.93366666585320        5.30806945076893        17.2018341426423     
**************************************************
     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
--------------------------------------------------
  1.933584696858514E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.89452788417340       0.135532418959665      -4.888253677299500E-002
 -1.297988221876479E-011   7.83123055179084      -0.164533704346842     
  2.313248286982227E-012  4.377691183219994E-012   7.94346743341634     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.57647204350382        7.54263763411595        2.95507204494121     
   3.64308440064529        7.30667166801115        7.04690879143576     
   7.63831917737228        3.65465344306248        3.03936862372938     
   3.51388137524579        3.61550475423946        7.11085722457151     
   3.70558786390896        3.77732437030213        3.13125742365017     
   7.48869107487246        3.67174740319055        6.91888235354872     
   3.68426375891906        7.57663198724860        3.11476946153839     
   7.72444415821771        7.58636651142698        6.96324832333647     
   5.70307606096464        5.35454877794928        1.18321435370296     
   1.63210264720873        5.44117615389513        5.12847795791088     
   1.66736272501207        5.35659765520746        1.25754616670776     
   5.57515223861528        5.55587912505045        5.20645820673422     
   5.66765466577720        1.61434476229658        1.25497415166318     
   1.61665382492218        1.47070173720077        5.24947483089891     
   1.56102636073182        1.47426765443735        1.24704776194065     
   5.70714419864676        1.66784269792366        5.25849669602262     
   5.64817228832906        5.77677730306873        3.17266706201850     
   1.67838754678285        5.59515508809150        7.05252703107200     
   1.62308671258444        5.18361573800069        3.17142323451798     
   5.49774934497452        5.35920786196326        7.06798812912608     
   7.61777810482477        6.00614687046139       0.950204597525876     
   3.68035344574211        5.34293504237471        5.12370323483312     
   3.69501057843137        4.99789499010390        1.17064808767614     
   7.56840087773616        5.34894905106759        5.16407282115326     
   1.38806228666677        1.36707024392838        3.19726631095660     
   5.74638446219099        1.93811179102908        7.19575092617953     
   5.69984981189803        1.31773687592847        3.21197815466045     
   1.65748172288137        1.31873145772974        7.15711915049149     
   3.70341801970826        1.95571192033857        1.26440167183175     
   7.64484800659989        1.61437282606623        5.39522293543981     
   7.58023801656655       0.951297943075098        1.29607881065064     
   3.63266482370718        1.44443549860419        5.10794095705585     
   1.96109955954338        7.27191758382341        1.40503181041527     
   5.60939515311894        7.51404132946697        5.56313095821117     
   1.37693692645821        3.43334878069326       0.910760916882708     
   5.66969602970778        3.47021134880166        4.91651612054152     
   6.24424822920741        3.47465333447811        1.42462547535793     
   1.83563363174068        3.46922344111410        5.27959478088021     
   1.59162792839196        7.36755089641711        4.93488918110385     
   5.22550211699319        7.52238565234676       0.944306834185478     
==================================================
     Total energy (eV)
--------------------------------------------------
  -276.408975666334     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.136821224353710       -1.29812516021141        1.47592562757513     
 -0.319377994914575       0.482803254798466       0.404994062188348     
   1.50283035468888      -0.222282065565591        2.41363255471858     
  0.105519697858991      -0.871237000944586       5.730451955503055E-002
  0.160188239791586       -1.46223608977272       0.904864834092440     
  0.756203341953848       4.123342968258500E-002  0.763998360770935     
  0.190907171387158      -3.151131489247452E-002 -0.173954990459081     
 -0.552126352966190      -0.775781602853066       0.177876665818829     
 -0.337385288382796        3.45440799830873      -0.612204667304492     
  0.345099440525611      -0.620224435897042       3.849715561796314E-002
 -0.399201682687580       0.934402916335618       -2.25429525304566     
   1.58087292012410      -0.221125343708464       -1.96634072328356     
 -0.837888398947949       -1.55608613458153      -0.541228655338855     
   2.21804756212221        1.08786807378923       -1.59463644086404     
   1.47320879467725      -0.627992773005919      -3.708610196626938E-002
  -2.12013597153625       -2.73950972540001      -0.589916809826726     
 -7.954177269126249E-002 -0.376639454714854      -0.230727030138433     
  0.337131443850007       5.048645567806844E-002   1.16530845603613     
 -8.702661103386833E-002 -0.102412395164893      -8.120482783512968E-002
  0.181718220753602      -0.870895099480887        1.95661029993105     
 -0.248654634245667       -1.47361069802326       0.632590163311587     
  -1.06899808005315       0.680169353726522      -0.158922725883542     
 -0.124488727287113       0.489441073550236      -6.868847299351655E-002
 -0.103490327902108       0.567247192443851      -0.234412199084364     
  0.517532905398416        1.36995977767876       0.487599198299751     
 -0.423609069188719       0.151818795261059       0.767812135056869     
  5.309706761043316E-003  0.364318135649892       0.572160182301926     
  0.579105641804852      -9.531708177160475E-002   1.62101784525898     
 -0.295742839767865       1.432526400914991E-002  0.143861828304442     
  -1.13137835471386       0.246641289901538      -0.316246122984555     
 -0.264985226454649        2.25323281987461       -1.81139818344278     
  0.265061450310891       0.209766703067954       0.250684070050991     
  0.274944960734554       0.180791456545847      -0.611115329129612     
  0.304182240532277      -6.213850087093806E-002 -0.852378238684638     
 -0.392708960820733       0.291167014870654       0.498598924545004     
 -6.071707278527030E-002   2.14317074573115      -0.439559980199209     
  -1.58335386388707      -0.397172751420553       -1.63138762149550     
 -0.602255225035115      -0.455159483985603      -5.644831007648698E-002
 -7.529034587793953E-003 -0.397790621967917      -0.165691079758886     
  0.113551765772557      -0.355799604757859       8.377568205571485E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -13.3666320895849       -2.25283595289862       -5.92156064164565     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.85803603931347        6.39157157260359        17.5254922242525     
**************************************************
     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
--------------------------------------------------
  1.972929863077110E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.90586966488217       0.148844346616498      -4.851586753558891E-002
 -1.297018553870538E-011   7.82341447726647      -0.172205471690581     
  2.317431909069339E-012  4.377998332715286E-012   7.93915683734561     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.59990585804840        7.53781469007897        2.93226948677552     
   3.63508323932331        7.29822918500634        7.03797560765799     
   7.66058139421324        3.65211407879586        3.04951872481717     
   3.51919951208368        3.62274153109765        7.06083937248378     
   3.70980018077372        3.77621944765282        3.11610163875222     
   7.48975489052097        3.64392210919958        6.92858490784864     
   3.72035491111685        7.58807575074744        3.10626411723204     
   7.74402087288968        7.60010289350443        6.95293596662814     
   5.70496980176147        5.35413615633994        1.18688021386844     
   1.63339223440511        5.44032095683362        5.13413853790561     
   1.67245111463961        5.36348655594565        1.26351276229098     
   5.57411821785225        5.56651052334484        5.18514750108309     
   5.66648780832738        1.61802202979791        1.25506406625877     
   1.62028301060292        1.45447662033978        5.23607790157772     
   1.57811797845940        1.47263062106198        1.23128098057901     
   5.70824956332711        1.68225674913502        5.23671913640539     
   5.66745690175532        5.75065564840542        3.14101713496677     
   1.66305666848658        5.60104109329719        7.04839372750058     
   1.66755696866884        5.18846643139789        3.15267388165605     
   5.57769708548829        5.34799673295835        7.10844833934898     
   7.66755210352954        6.01142895871002       0.918510948667012     
   3.71215935472684        5.33233868924345        5.18340724329881     
   3.72251165376702        5.01053581229759        1.15917475503096     
   7.58933730089424        5.42120477943169        5.19856182396544     
   1.38344272034150        1.37359487189022        3.16841824396655     
   5.79581862182817        1.93227769754578        7.15476391054424     
   5.71205798029642        1.33345449149856        3.21388953129957     
   1.68377326843373        1.31773965209343        7.16369521312263     
   3.72649056579557        1.94106265773860        1.25516885365267     
   7.65943489368015        1.64487463136763        5.37001775466490     
   7.65133730581876       0.951608440925045        1.27703858696161     
   3.63421341730389        1.40757829150613        5.12998568666391     
   2.01594342026464        7.28781024496154        1.39716530883853     
   5.64330304983168        7.50887203876800        5.54329456338091     
   1.37722017320921        3.45466012829729       0.890091255860651     
   5.65995219918586        3.51701851005755        4.91210337711489     
   6.23504104636238        3.51168152239479        1.38664600241956     
   1.86191075683164        3.45794692552536        5.28311033239244     
   1.63894011979018        7.33953733611390        4.94808406517485     
   5.20565665392492        7.54003234907809       0.938113816265011     
==================================================
     Total energy (eV)
--------------------------------------------------
  -276.417291834296     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  9.735946873884752E-002  -1.16992963561345        1.47760691166951     
 -0.179511674389090       0.493327127924716       0.341857236218123     
   1.11462628280509      -0.257005817230312        1.95051937927979     
  0.268768371754433      -0.889738398221923       0.425315045090475     
  0.217351264309853       -1.45100361351157       0.925077361440874     
  0.872940106503400       0.447351718633466       0.586466921721031     
  8.349811814012978E-002 -9.960046863592878E-002 -0.191310456479021     
 -0.670560485257456      -0.867773938891936      -1.636787561831322E-002
 -5.785656009964540E-003   3.74429505600951       -1.06119820437090     
  0.433452550759040      -0.950363713573352      -5.853852991480438E-002
 -0.171645202565871        1.04560533986589       -2.86897902200143     
   2.21978708039408      -0.324129019725362      -0.883640648402025     
 -0.367977709252054       -1.26344711603969      -0.893021495871308     
   2.19338586418101        1.18717715967060       -1.31073772107240     
   1.67138969226456      -0.451603960879610      -1.047782472407787E-002
  -1.84064349621580       -2.50707329539279      -0.435493849294319     
 -0.107387307300149      -0.125283562430763       0.132810660624335     
  0.527354089363959       2.728047348365948E-002   1.21981104216662     
 -0.260718975310323      -0.165562860984588       0.428108547051727     
 -9.769000452605547E-002 -0.666570611586340       0.916178978252846     
 -0.539947241116768       -1.40642016369651        1.04819471779071     
  -1.46960208652101       0.689516378976636      -0.378420556678287     
 -0.477873676346674       0.325851849200228      -7.751464859609926E-002
 -0.292311231707457       0.243745415839191      -0.473724222936865     
  0.593190013362416        1.36632337156276       0.967640785603486     
 -0.632327757802997       3.225207418095413E-002   1.28586646387693     
  7.609648945121791E-002  0.356688620106743       0.359464990554461     
  0.470904230113362      -8.112672401390672E-002   1.15459648437860     
 -0.468337943011872       0.255308678015770       0.179488131777441     
  -1.14108391642170       0.203624789867038      -0.423181746199939     
  -1.08990236454391        2.27924255730658       -1.64516345621524     
  0.395493808062498       0.347772409536711       0.173748355946494     
  0.148300934612167      -4.270423683403670E-002 -0.649922506119592     
  0.105914518160866       0.114273453267332      -0.856655349712588     
 -0.291728457047133      -1.809602232321185E-002  0.646390559999677     
  2.332640873330551E-002   1.37880247559334      -0.485461019708627     
  -1.00611152039131       -1.00275544465460       -1.03779703465078     
 -0.757314068024266      -0.278589477570578      -0.291908807329762     
 -8.595076362266967E-002 -9.160081791724166E-003 -0.369585534944030     
  0.442460178531914      -0.511394687408703       0.193513578633016     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -13.7462767782686        1.07515330035414       -7.80401363620484     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.62558402128865        10.0665742400494        15.3054829382469     
**************************************************
     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
--------------------------------------------------
  1.972929863077110E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.92783120186496       4.489383436611012E-002 -7.365039814944183E-002
 -1.323523516358139E-011   7.85197612030781       8.275665878339319E-002
  2.500620014584370E-012  3.922616965704102E-012   7.86053553317921     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.132370282233355        7.09841173409242        3.11113115180299     
   3.99499114455909        7.13908174954490        7.09840333184260     
  0.163247255429362        3.19574687464517        2.98320214589443     
   3.90525147400002        3.28719116006745        6.79981153635234     
   4.11434258489257        3.20456562584831        3.05735311220497     
  0.115147741564283        3.18237101138982        6.75027258125838     
   4.04386209237808        7.21445310001774        2.96989939841664     
  0.118465799442025        7.27054349485819        7.05178747394679     
   6.06114695361334        5.33247483769699       0.967479873847414     
   2.01843644823403        5.25407113537546        4.92581005440565     
   2.07867314870319        5.35350934858895        1.02791524300743     
   6.06033561954901        5.29584483350188        4.93861692451632     
   5.95862812401104        1.35849662655538       0.822419473823524     
   2.17121634186858        1.23248283432189        4.90141971652338     
   2.16272371725569        1.42671288866825       0.978590455279287     
   6.02680565673172        1.21280914797964        4.90747847160267     
   5.95697482061487        5.39724013473127        2.97637344454837     
   1.72689308766138        5.37418366966043        6.86450605224140     
   2.31958006301367        5.46328448133622        2.86299380302181     
   6.14930421263963        5.00345778567931        6.79943323234139     
  6.041145867964138E-002   5.15741851721400        1.06848247162194     
   4.03140019060560        5.34413663579378        5.29826425526261     
   4.06885005299697        5.19073725502428       0.801220319687032     
  5.657606366825829E-002   5.13498408013921        4.82600612451919     
   2.68035410280772        1.26611478865545        2.90360107735247     
   6.06032282097452        1.64522646484222        6.83220302779035     
   5.98398946931242        1.04162214420437        2.85131964297963     
   1.94811765842094        1.23074534329405        6.83960055855836     
   3.99292053994873        1.17522089075774       0.847926712445801     
  0.116657573438197        1.10416123413828        4.72185277061285     
   7.90203110841616        1.33577491601654       0.545404617561760     
   4.07036698010412       0.982855029760389        5.18073735338361     
   1.92353671720961        7.21941435895293       0.951153661936740     
   6.26655903119480        7.23844266737223        5.36628374588162     
   2.13090289655921        3.35871723375966        1.19091745271173     
   6.03203320107799        3.26934973597116        4.76462392041111     
   5.95105332591727        3.20133114763711        1.21063872457755     
   2.17881016199514        3.26891883872794        4.79319777715833     
   1.87387059632768        7.19620609198496        4.79181808613820     
   6.15324124610200        7.20678630125039       0.683138920456807     
==================================================
     Total energy (eV)
--------------------------------------------------
  -276.392048591159     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.502662977887469       0.295851037280246      -0.635929384656908     
 -6.211492289362907E-002  3.853979109105287E-002 -0.862941121956229     
 -0.580088287319390      -2.658329685151106E-003 -0.126182796970116     
  0.739579464422851       0.195101148236813       0.267100188682277     
  0.374760536670328       0.663483099946917      -0.503256324350736     
 -0.264356687964292       0.300497320446680       0.270588346422609     
  0.481424922281433      -0.303272355190205       0.264521473973646     
  0.435022768885215      -0.263285203928308      -0.465051003003538     
 -0.475080864262075       -2.53059791398156      -0.363471000441981     
   1.30773320664222       0.660227065100416      -5.732084239979982E-002
 -0.384091521726862       -2.07818848033215       -1.50215316948149     
 -0.751501025010933      -0.547133331760022       0.343994221890167     
   1.37979395436673      -0.902747471425108        1.69096533883538     
  -1.06342011524178       0.280998342860335      -0.633337622104615     
  -2.79284034415928       -1.24381159226660      -0.251041386160758     
  0.540023097053550        1.55345429961060      -0.926477387628598     
 -0.267864737187090       0.612903515890762      -0.519535062589164     
  0.653470276317155      -0.821132405629400       0.494597826391798     
 -0.239855014461806      -0.635733252051648        1.91850229043687     
  0.115864933791147      -0.224404164142141        1.68084719188930     
  0.655983206461613      -0.113191233474453       0.658679263051483     
  3.356078744453451E-002 -2.331638250032743E-004 -0.746838170418119     
 -0.181007422796746       0.377628990341246       6.480801510881612E-002
  0.168066135556178      -0.446431457034121      -0.823718879330817     
  -1.63744035168213       0.446015118943130       0.928884047567679     
 -0.561350485967943       0.282780028998361      -0.951208543793506     
  2.711835784704467E-002 -0.180587114294827       0.436390394599929     
  0.150373753637733       0.729960383406839      -7.492382103435498E-002
   1.98334986170344      -0.148153371107923      -0.546482812323959     
  0.471673021389841        1.44699630698455      -0.155881530003595     
   1.08963761949684       0.903636524068177        1.76131188374170     
  0.211809111050223       0.520895571572653      -0.319387259280341     
  0.336552133100174        1.95318203232975       0.362948301932881     
 -0.866293783423900       -1.02620646862142      -0.797650914158476     
 -5.296956453139263E-002 -0.699594898224237      -0.352918771564788     
 -0.273543447809725      -0.518344935217959      -0.575889893554104     
 -4.596866717090586E-002   1.15603580812751       0.235947304521575     
 -1.678888506908757E-003 -0.152356165877308       0.342923571950274     
  0.630214001888366      -0.894487172631327       0.408212275515419     
 -0.784756323803131        1.30979880923099       6.207199705649468E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -8.91071344100881        5.10057973753979       -7.57600826294379     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.27538784401931       -9.51418544503964        14.0512656244835     
**************************************************
     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
--------------------------------------------------
  1.972929863077110E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93506160988401       5.541779995970578E-002 -6.508834059813184E-002
 -1.323710865605484E-011   7.85106742895274       7.826952907637807E-002
  2.495910268750957E-012  3.921399593623247E-012   7.85728457202044     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.149712395033392        7.08331457797106        3.10571304247928     
   4.01348948275036        7.14984830561353        7.10064180204032     
  0.164977474308925        3.19456537166917        2.98521522522675     
   3.92651938409205        3.30244464466332        6.79934123901661     
   4.12264964580924        3.22095592259781        3.03133643981416     
  0.104168995786558        3.18534275875901        6.76102714269550     
   4.03291193364618        7.22394488059064        2.97346792157599     
  9.982865076232507E-002   7.25872800165723        7.02719856810192     
   6.06406600427252        5.31759172839416       0.947899127057689     
   2.02500388278483        5.23585897771633        4.91684890207699     
   2.08127601251705        5.35492451374287        1.03995093761321     
   6.05758894952574        5.29642906485690        4.93592306983383     
   5.98118583015239        1.34661747814562       0.816901610145733     
   2.17210343233814        1.23956650697355        4.88393803240771     
   2.15988255479299        1.42846889772448       0.979267415527221     
   6.04950932059137        1.22828948172200        4.91260755760457     
   5.98562755736510        5.40623354174376        2.94395797045923     
   1.76232435286725        5.35249519938999        6.84360125930950     
   2.37644732968766        5.48908494662808        2.86862629329463     
   6.14916728850103        5.03836023019339        6.77896047433427     
  6.682641065262533E-002   5.12997678216975        1.07031008403801     
   4.05040613712391        5.40123769681423        5.26541575319828     
   4.09086731300896        5.21221077867922       0.822897702214287     
  7.300763261440635E-002   5.09855991818087        4.73681061697154     
   2.69477376911591        1.27209495664116        2.88604625312703     
   6.10581463628759        1.66237664163524        6.82095805633733     
   5.99809789787761        1.04538188430794        2.90147552928933     
   1.95145628997528        1.24894229747330        6.85026033811802     
   4.02260269411324        1.19373941426087       0.816834747566579     
  0.172987544504161        1.08289707429175        4.75435337174105     
  1.186321140206026E-002   1.29686151216429       0.573668477241500     
   4.06983961729532       0.995820957556209        5.16718076157543     
   1.95264623130852        7.21019337002447       0.924828627935507     
   6.29728892297196        7.24734125377482        5.38568963309357     
   2.15922222724088        3.38248919193586        1.17289759571968     
   6.06309320079821        3.20130245648057        4.74589661477954     
   5.96494172939866        3.20696480617441        1.20680033320769     
   2.22275359501982        3.27657582795195        4.78210668511799     
   1.92329924141360        7.17658572973764        4.74390184479039     
   6.17346765597981        7.22348823180900       0.736902077303386     
==================================================
     Total energy (eV)
--------------------------------------------------
  -276.428073966155     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.645542590705514       0.314387012459946      -0.648175437683353     
 -0.131840889551418       7.170566012349867E-002 -0.918035145624714     
 -0.625712248826022      -3.303759533509686E-002 -0.250011879218672     
  0.585551415990829       9.833600091103377E-002  0.292889097562238     
  0.442647811934973       0.586562825981067      -0.505566859525464     
 -4.974436577936348E-002  0.280075683029085       0.259562563820803     
  0.824982778517203      -0.292959570411039       0.288458310313196     
  0.846709702968524      -0.234062630241405      -0.175572465730596     
 -0.205623550134693       -1.99490722911405       8.319695527425527E-002
   1.53010905586479        1.02766627270095      -0.172113409951500     
 -0.256753496396498       -2.12383853483921       -1.72271624043236     
 -0.315531947490588      -0.443103993091518      -0.422659846849689     
   1.38845732411730      -0.444492237077444        1.82950634421808     
 -0.746287993404603       8.902884633910053E-002 -0.175162038642231     
  -2.20380108102314       -1.14154037926761      -0.550680685192999     
  0.321118608343169       0.893509895595679       -1.05218777970473     
 -0.339103733088829       0.478178526643919      -4.242379954828678E-002
  0.398134803586996      -0.699576838744335       0.662487197933885     
 -0.538734578413730      -0.930329108894989        1.68280480612836     
  0.231469426608836      -0.453799291700645        1.79535867204030     
  0.768004060868379      -5.699098605522449E-002  0.517281591256848     
 -6.986003343735120E-002 -0.253192519177622      -0.608113459105318     
 -0.444588327027968       0.289157504818867      -9.199934872981795E-002
  6.352878572901523E-003 -0.387250336043998      -0.489342112140578     
  -1.72298648608253       0.548582660650917        1.03005319569315     
 -0.701842206247928       0.207148349954336      -0.382468189253762     
  8.716933962504768E-002 -0.148732066877446      -0.217640899621842     
  0.254821749172262       0.671061710222513      -0.516227769677638     
   1.36974847277891      -2.889555799374009E-002 -0.386089139677033     
 -0.176740821460211        1.42395059008711      -0.347174096555047     
  0.833819725805862       0.856517123296590        2.02316057556261     
  0.657656346589425       0.518074274359370      -0.231443943086161     
  0.229689247238741        2.09933626007463       0.361395800452937     
  -1.04995476602937       -1.19992273468149       -1.02924832028409     
 -5.373895604397691E-002  -1.08899692478025      -0.242423066429627     
 -0.321196474849907       0.594011380306411      -0.502128918665573     
  3.308465555247129E-003  0.949798054855845       0.133012799967460     
 -5.325239246442709E-002 -0.321884581210667       0.306117111225575     
  0.506522694758629      -0.602554200546426       0.524108341311849     
 -0.610620895123097       0.885337619053751      -0.117520727950937     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -13.2260590552842        4.24898036377157       -5.41564365752687     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.88035415871795       -7.50057020177099        15.2360630580986     
**************************************************
     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
--------------------------------------------------
  1.972929863077110E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94178750487529       6.454402472962276E-002 -5.704799960185726E-002
 -1.323965547811625E-011   7.85095133881240       7.168108793026018E-002
  2.494720859673995E-012  3.925431650696836E-012   7.85422466741519     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.164086354364028        7.07026074232693        3.09543361709965     
   4.03186480725542        7.15923781954992        7.09826184081996     
  0.165119616935465        3.19193303810518        2.98535289288648     
   3.94876110035089        3.31794206238493        6.80014933357884     
   4.13270710771237        3.23920379978159        3.00400450919141     
  9.254723122987585E-002   3.19015096854611        6.77074717981611     
   4.02326857745038        7.23374271713082        2.97478887876904     
  8.197842189905191E-002   7.24761102041105        6.99920311821080     
   6.06519835438709        5.29854111051057       0.925907362689384     
   2.03428403033157        5.22152930362227        4.90669803980107     
   2.08337481462901        5.35235654798444        1.04597041211728     
   6.05406336186517        5.29588133979718        4.92880754933248     
   6.00574914703082        1.33429166555017       0.815329937608658     
   2.17104622440737        1.24730289067235        4.86775730068732     
   2.15351722307724        1.42480013445832       0.976050350860321     
   6.07439283962316        1.24594947073499        4.91478007665997     
   6.00893522830279        5.42403072056181        2.91162688950456     
   1.80736427632968        5.32097504698967        6.82955139010905     
   2.42739016778751        5.50252505377237        2.90002680984311     
   6.15117695221538        5.06359369021331        6.78848775474179     
  8.531925213026192E-002   5.10059276000955        1.08294576047816     
   4.07180710241755        5.45368091320607        5.21888234776301     
   4.10582515926294        5.24123703722228       0.842607398604581     
  9.001560108874319E-002   5.05601155598751        4.64290004078879     
   2.68193633400954        1.28582020020778        2.88110785708144     
   6.14307139244796        1.67818529916916        6.79922506767822     
   6.01326672534294        1.04455650316657        2.94999736156077     
   1.95765866297912        1.27845787708551        6.85489036771527     
   4.06934597010816        1.21402622506785       0.780034983631110     
  0.221565671809902        1.08340334933088        4.78146710816047     
  6.034629294751322E-002   1.31126764195283       0.559352959476749     
   4.08139589955412        1.01880643693160        5.15152470856118     
   1.98881487009226        7.23297181368546       0.896038246036413     
   6.30959198689027        7.23455619998563        5.38994128538693     
   2.18359823715450        3.39861217253897        1.14989061659455     
   6.08452512300420        3.14702713544185        4.71827978848696     
   5.98125895922029        3.22901274698695        1.20239829401656     
   2.26782422976710        3.27820598012475        4.77437937263572     
   1.97898639777151        7.15118032604030        4.69909246628033     
   6.18437842590096        7.24670290445783       0.786669358428108     
==================================================
     Total energy (eV)
--------------------------------------------------
  -276.601834848778     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.725214733988481       0.270391150929771      -0.659214435177915     
 -0.156965909265976       4.703249126897697E-002 -0.963221282220317     
 -0.606371682787930      -6.024146601388976E-002 -0.452498743928758     
  0.429420688337935       3.173101774092656E-002  0.321981507314142     
  0.435350194425329       0.556061587777999      -0.507977894603004     
  0.167019661595167       0.338331158500557       0.264965820296657     
   1.08246029750593      -0.264207688340224       0.263756595225152     
   1.14516688572678      -0.202593307835602       0.183736394568005     
  0.233419280988844       -1.25063419056031       0.560790723165789     
   1.61962275840796        1.10573860958563      -0.336125486318456     
 -0.108123332403210       -1.59345650129138       -1.50560014637817     
  7.132976505031451E-002 -0.401402643594565      -0.765272161901801     
   1.52442247983427       0.364735763275998        1.75532816811301     
 -0.135037698795919      -6.420582378275264E-002  0.212720590292182     
  -1.25564152768688       -1.10737221015865      -0.853437904713947     
  2.711387145452603E-002 -0.186071805397065       -1.00415482673311     
 -0.414607634466856       0.332580448304625       0.311854955109803     
  0.114866597280950      -0.540230898253995       0.736308177925121     
 -0.847077469574410       -1.25158592458281       0.849017916308263     
  0.292326173359239      -0.668519600567279        1.34406884232825     
  0.521781788209148       7.319472162021447E-002  0.435122838715938     
 -0.107035646769755      -0.448374046611735      -0.399525680125412     
 -0.535869363684562       0.244854829918776      -0.171359008261545     
 -8.545104520507578E-002 -0.207551362596637       2.807981085266529E-002
  -1.74703710071011       0.548962372067128       0.844271925654913     
 -0.656157831465555       4.377638293011932E-002  0.383659844717605     
  0.106634961637050      -0.149883927108114      -0.831300788511445     
  0.398915474913401       0.612356317298987      -0.782097051026665     
  0.219958038003009       0.128339279554198      -0.150058053690177     
 -0.894298940313432        1.22416028843889      -0.477906113906022     
  0.474010077030137       0.687684014736581        2.12672682933889     
  0.887344915784639       0.476398642267017      -0.170464079511957     
  0.147398874758403        1.25421998518731       0.443528702162786     
  -1.07029087738984      -0.894045507707974       -1.18824088516604     
 -7.961877430387171E-003  -1.07506661865141      -0.145404220171213     
 -0.320329197197335        1.70491876702500      -0.443744121031295     
  1.372660875814728E-002  0.442547551997840       1.608868658074105E-002
 -0.115489925994684      -0.419548604563733       0.293499844316407     
  0.218426855349674       3.594869759878986E-002  0.724127842661426     
 -0.340617454224342       0.262665996601023      -0.293570346458518     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -19.1990057201502        2.76254990049393       -8.12787756436057     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.86836766735743       -4.48167391613646        14.3617874346954     
**************************************************
     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
--------------------------------------------------
  1.972929863077110E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.87133132435384      -1.208824541491487E-002  0.153037916325451     
 -1.417374133065117E-011   7.79608432538711       1.408562805767619E-002
  1.142220285094728E-012  3.236954752341273E-012   7.86941655014114     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.935210415766208        5.16082439928977        1.50457029638202     
   4.54811287597524        5.22358743319759        5.58162187012660     
  0.792010965863381        1.10885747038458        1.42933878758020     
   4.50088640912490        1.11810775955183        5.60726165077093     
   4.55820606345820        1.32218182782747        1.55224630250784     
  0.482634772641012       0.953668334785682        5.44756707823251     
   4.54114098534840        5.18006187026310        1.57054172696823     
  0.502531558993254        4.82537397271712        5.61121267415863     
   6.46996064905050        3.11180874918436        7.57364763177075     
   2.74743450034172        3.09055130850994        3.62863812673056     
   2.54373165014458        3.02750504740553        7.45284319231401     
   6.61326823227352        3.15109874662850        3.59710155130469     
   6.51861855790543        6.94456400276440        7.65434387228537     
   2.56854351136021        7.11104436889155        3.53196344255840     
   2.51940410820614        6.91712569275384        7.43377674301917     
   6.51383974347808        7.05203185902837        3.64186423641188     
   6.52686937210659        3.40862521408477        1.70448235774918     
   2.74691580212893        2.69894842049407        5.45872890599962     
   2.72241395252339        3.11581409650074        1.56554914543870     
   6.66496858076072        2.70053144396687        5.60092037480175     
  0.561525635026182        3.04192095132748        7.54623109760697     
   4.63738766272968        2.71886641620921        3.50444687664572     
   4.37243025224570        3.42704749813491        7.52718929790600     
  0.678180286586944        3.47868330545187        3.57178284434583     
   2.39461396142006        7.02312731973881        1.54360874380992     
   6.34273939386601        7.35801044977656        5.62314880251062     
   6.69372603356190        6.55988822967764        1.74408737681363     
   2.78501921465528        7.21425883463927        5.48786483112605     
   4.56837527132761        7.09458755179473        7.66454232411984     
  0.583382334442286        6.67371932196108        3.78492170050682     
  0.633184468173012        6.71644945256442        7.32589284673950     
   4.59123034118029        7.32313801020766        3.37999235590554     
   2.56544844872853        4.98683124248632        7.33969924687778     
   6.25106021606260        5.00322616905001        3.88630168853936     
   2.52080762064221        1.13201512635683        7.53930548780508     
   6.92387490715201        1.14935463235505        3.16170433297276     
   6.58482296953876        1.09043586312168        7.75441101440502     
   2.15735767940705        1.26107277313925        3.60499528275568     
   2.79201552289678        5.08633101206345        3.66093332385534     
   6.23785548951567        4.96654007249558        7.24205327527723     
==================================================
     Total energy (eV)
--------------------------------------------------
  -277.177645969598     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.25678310876167       -1.45733314272099       0.944817050811655     
 -0.711844962394202      -9.388237185968644E-002  4.621295215590721E-002
 -0.517638998598194       0.622909488832198       5.570308095439164E-002
  0.656230782675211       0.227284469227789       0.138534546980042     
  0.262174676035261      -0.522777526896247      -0.333513574307011     
  0.662432512394819       0.372654346446184       0.184276995575424     
  0.190447848263101      -0.333729844147326       0.236870253214125     
  0.229612310355565       0.406366420963346      -0.576945374351580     
 -0.120257527958922       -1.43143495236897       0.278251658534419     
  -2.31669623164839       0.834511713687732       -1.87952747583981     
 -9.181407112960879E-002  0.775242925289758      -0.321253300539390     
  0.167822385304757       -1.37929631686537       0.418061478066283     
 -0.115897722592011      -6.390064604530354E-002 -0.824263788481383     
 -2.800552966351527E-002 -0.955578225110197        1.03507637088800     
   1.95244683344980        1.69831540907354      -0.203565539850556     
  0.870373189573173      -0.870081838575283      -0.331633769819886     
 -0.241121012476222       0.266840785778690       -1.01343815728841     
 -0.814503319977338        1.47558047441421        1.92593938104212     
 -0.470520540003611       0.246816367940449       0.576826180186873     
 -0.531259878415090       0.706992609185086      -0.368050680492983     
  7.242371078357028E-002  0.357914250439589      -0.200539604191237     
  0.375825201323165       0.243443701143052       0.620431228853373     
   2.61920522897755       -1.46282865120494      -0.258035336113273     
  0.117421823305963      -0.190351398451346      -0.270558628979788     
  0.429617790550052      -0.128411609892980       0.458400195594895     
  9.363490523898622E-002 -0.923677681838463      -0.190180740155075     
  5.660197397022266E-002  0.352465424809503      -0.803063756625319     
 -0.217571072328042      -0.674900616269023      -6.680632081323997E-003
 -0.656983769100088      -0.172541884283873       0.280758648652095     
  0.160679056207881       0.475074011615557      -0.186820828122789     
  -1.37283088882793       0.453473681357203      -0.234534007000893     
 -0.548905704759928       0.125899332521956      -4.873832219842689E-002
 -0.446488870294336       0.350671109230185      -0.283769767199501     
 -0.298504742756900       0.923877139220650       0.407347641157541     
  0.257373746195988      -0.989217896210059       7.886867477938155E-002
 -0.792922019347095       0.114972344957564        1.07310331074742     
  1.662630799054237E-002  0.453626551723360       0.753815728789046     
  0.386865883358939       -1.27501994315047       -1.24731556500252     
  0.781844576581334      -7.533385272036294E-002 -0.183891073497046     
   1.19855003998958        1.51782795875150       0.247463188163816     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   11.0420496435298        16.0011795298908       -5.74350826704053     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.734524944188467      -0.854724907786701       -20.6141105983860     
**************************************************
     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
--------------------------------------------------
  2.009517140218342E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.86781093605772       1.509673416148133E-003  0.153592320711612     
 -1.416244877864188E-011   7.79046218080687       6.766000421304943E-003
  1.150586743984644E-012  3.257241439907448E-012   7.87888273213761     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.919104998507179        5.14803232610495        1.47685750750154     
   4.55116921786449        5.22780816211306        5.59088916957444     
  0.783802804802467        1.10265679956231        1.40528473903279     
   4.51080798521412        1.13342993963835        5.61811897511561     
   4.56251814443018        1.32738098463951        1.52620447492202     
  0.486524573395319       0.932863724553064        5.46302140840936     
   4.54441698850907        5.17556597191999        1.59921770300305     
  0.491848257453652        4.82360891482295        5.62693930557653     
   6.45323926271984        3.12452170733036        7.59157336342445     
   2.74248865432727        3.09321663022623        3.61858647049768     
   2.56082926687179        3.02537811563719        7.44941252131041     
   6.61840343444850        3.13288551221380        3.58487020865803     
   6.51883133055856        6.94530838745320        7.66360608023955     
   2.56541645070883        7.08508600390026        3.52837443743589     
   2.55387844122395        6.94055212780088        7.46021965335123     
   6.50541543483895        7.08114402686771        3.64583678195995     
   6.53993981893110        3.43588603472379        1.68472557336896     
   2.77305817023175        2.67334204519639        5.48587895208414     
   2.73768328011210        3.09177795603363        1.58104338624886     
   6.67469256990184        2.70336946925272        5.59504409417476     
  0.567854151159570        3.02056362876699        7.56863707103751     
   4.67514511797516        2.72733410191874        3.55626853735711     
   4.36044583093270        3.44563687888635        7.54884560217707     
  0.671681740016533        3.43441549597813        3.52006475322791     
   2.33734006256506        7.04758335789474        1.55219646094697     
   6.35186356012995        7.35278221334438        5.56458719402294     
   6.66008623713241        6.54625782582712        1.71004951214058     
   2.77770363274922        7.23425144389695        5.53674602105027     
   4.55619381260377        7.08394214767499        7.72172157237637     
  0.564928620169894        6.64201348809087        3.74770958446720     
  0.680871785969338        6.71860411273516        7.32577182345319     
   4.59153425670240        7.32806773864812        3.37917388615210     
   2.56958868505340        4.98102756214855        7.32825235363515     
   6.24644838791226        4.99030929105079        3.85870816693989     
   2.51829141525623        1.15791117837594        7.55438092193099     
   6.92028477831905        1.15906135734441        3.11320079205069     
   6.64636133975189        1.11471770737005        7.80505673891535     
   2.16848739901308        1.26283739341283        3.62240569688423     
   2.82604991601520        5.11700176254201        3.61620491493896     
   6.21418601105677        4.95110694184964        7.21197766539408     
==================================================
     Total energy (eV)
--------------------------------------------------
  -276.889121649772     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.20027107254592       -1.40912319057855       0.953587578021826     
 -0.818421334692758      -0.129481328350119      -0.241635730881725     
 -0.432635340233965       0.766797855172630       0.187528401043543     
  0.694885129160335       0.109787580252639       1.136052235035745E-003
  0.257036230968336      -0.436783670340853       0.101115162285454     
  0.805911847979737       0.464339767882686       0.195366378489603     
  0.216216173980785      -0.343529297272719       0.238513849570904     
  0.240102048768720       0.262159849671832      -0.760934861333263     
  0.375931371828485       -1.76118439356236       1.876563841087988E-002
  -1.93076947633952       0.565893720726680       -1.28227428543846     
 -0.650564411847839        1.15195330522164      -7.307869518266671E-002
  6.743596806484403E-002 -0.860063272809620       0.406179480058821     
  3.463795508540754E-002  7.958718636067168E-002  -1.02953688058732     
 -2.980762231663674E-002 -0.151221351225024        1.28988580904945     
   1.53650078390720       0.972436117483046      -0.229148400187384     
  0.997015860977422       -1.49446439868748       -1.43609727565069     
 -0.364817874114226       0.218378235097731      -0.749021725318651     
  -1.06077890876724        1.84447147140571        1.26660557867138     
 -0.432535254096877       0.342449630961101       0.348064815003293     
 -0.470603323870486       0.611164549556526      -0.259130090675549     
  1.538307524393198E-002  0.606995486350915      -0.340747565380371     
 -0.220954645200559       5.035229525387080E-002  0.267738194744305     
   3.07292711345451       -1.51076480805432      -0.208882256500091     
  0.451314042744596       0.105472490804775       2.108649937447380E-002
  0.707520085826055      -0.283725334466606       0.483155119687766     
 -7.640966507898159E-002 -0.741787731229258       0.825267129056160     
  0.187951447162463       0.411831347485097      -0.387229378885237     
 -9.549409177504650E-002 -0.769304732070104      -0.696758435238013     
 -0.199682402972380       2.599076503369531E-002  0.109780759876301     
  0.296927734871786       0.537120641570049      -1.904734441647876E-002
  -2.02702730748244       0.450410113925662      -0.284161765982218     
 -0.655379587109287       0.176497210163946      -4.620714481091335E-002
 -0.523189381905932       0.694409772916619      -0.234444606986532     
 -0.338624182002973        1.09357507864202       0.559208353833904     
  0.428962517261167       -1.49011560862198       0.155885553814427     
 -0.922326622827192      -5.460778157234244E-002   1.30461497978353     
 -0.373134566526360      -6.860212083440170E-002  0.408336477800995     
  0.354912392687295       -1.44788218176785       -1.22323325576139     
  0.610863103246857      -0.604185366718394      -5.149893387261462E-002
   1.47092557898259        2.00842703111446       0.409729752471038     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   16.5183379291626        17.0154373841724       -7.92674164339069     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.49452040653714       -3.07306084366794       -19.9554373064811     
**************************************************
     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
--------------------------------------------------
  2.009517140218342E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.86371638650500       1.501262985083286E-002  0.152343151442991     
 -1.415513962707709E-011   7.78560520319711      -3.412849905448106E-004
  1.155664451124635E-012  3.256346477910182E-012   7.88888787536657     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.899876243779901        5.13188675210401        1.45098420252594     
   4.55110501179849        5.23271079049135        5.59819733021127     
  0.775062598341504        1.09758159154303        1.38303885006796     
   4.52089629620946        1.14869780018178        5.62975195774877     
   4.56590891600350        1.33138947079329        1.49969436903580     
  0.492879141489510       0.911913152884663        5.47849638222609     
   4.54918456492007        5.17073902487921        1.62886685293200     
  0.479973453931813        4.82259627495185        5.64196174142869     
   6.43669662639243        3.13458937872266        7.60925335517241     
   2.73279231622147        3.09774853485542        3.60558790802374     
   2.57636732831109        3.02537018606245        7.44644904504152     
   6.62334090588218        3.11226504274529        3.57298315747025     
   6.51900934870914        6.94521871084673        7.66946792760866     
   2.56172639191401        7.05988929945374        3.52698157158490     
   2.59147856650542        6.96557163655007        7.48667282961353     
   6.49959877444060        7.10590628750479        3.64428539789765     
   6.54501210883357        3.46791756993926        1.65405566794734     
   2.78160872847870        2.67564940328482        5.52754356655909     
   2.74660331863322        3.07407143406001        1.60020828293917     
   6.67536872457510        2.71720831966098        5.58066494755477     
  0.577959006957522        3.00547607908483        7.58362365106635     
   4.70371698220886        2.73934955212615        3.61155817611726     
   4.38680693867966        3.44173166973820        7.56487032587725     
  0.676115533635908        3.39608652233899        3.47013693641412     
   2.29364798489950        7.06830344267312        1.56864346792914     
   6.35493395535897        7.33694419821162        5.51464238274870     
   6.63401789932559        6.53710923747730        1.67315963078043     
   2.77006291971809        7.24457217196157        5.57888262917110     
   4.54075679673139        7.07310083335138        7.77985865987736     
  0.550670411231687        6.61603046309972        3.71622220216198     
  0.696911958880765        6.72766633952963        7.31953660387498     
   4.57897930908492        7.33864306688878        3.37578940686033     
   2.56627894380216        4.98222698621505        7.31259360850051     
   6.23709584685858        4.99141965871910        3.83695839473606     
   2.52794674720541        1.16560134665509        7.57497302203921     
   6.90229209025100        1.16935415188487        3.08134702703645     
   6.70381088096981        1.13425530384644        7.86244563584413     
   2.18468644927809        1.23988624905808        3.62373838265880     
   2.86856836474325        5.14081793558128        3.57004844655092     
   6.21049053386711        4.96419970750488        7.19036708947230     
==================================================
     Total energy (eV)
--------------------------------------------------
  -276.783590831776     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.08161463403997       -1.28838387571153       0.902935484371946     
 -0.863534993698235      -0.233169292691024      -0.446437948126952     
 -0.318195701476492       0.908037935720379       0.370264201841858     
  0.616373754506522       9.417695591245509E-002 -0.151985063679397     
  0.231592712718384      -0.352866091882667       0.481929578746195     
  0.881014958544952       0.581607053702331       0.203095345904249     
  0.261339387547632      -0.386279868777128       0.182903571911374     
  0.265154263597865       0.149408986678153      -0.872013962567030     
  0.880560367340669       -1.65112973094062      -0.382667149218785     
  -1.59104957181097       0.105568961273605      -0.668829809932878     
 -0.762080748505573        1.45706220291908       0.330094034067334     
 -8.285721541985416E-002 -0.106016954818401       0.319694875164732     
  4.931557705513726E-002  0.284710057892086       -1.19487571767048     
 -0.120288083972851       0.505210337821747        1.35269021870068     
  0.516116929337874       0.200890499860889      -0.182559458889985     
  0.932223202066494       -2.05216976600709       -2.39193854583730     
 -0.432935388383711       0.112728575405769      -0.260502280390506     
  -1.17464083373202        1.90034640261729       0.268436449451520     
 -0.328162653830334       0.443826675879075       9.727331759400017E-002
 -0.326304726311830       0.408329954143238      -5.388183476796770E-002
  5.558273659561338E-002  0.771097635456521      -0.454642587743221     
 -0.729580988307071      -8.430690314117519E-002 -4.957830595667328E-002
   2.62706166319423       -1.48794259663928      -0.128731174645576     
  0.633571776512374       0.291395141596752       0.204953696361147     
  0.904702474394315      -0.524325855928264       0.316122824780071     
 -0.212682386334368      -0.463028321817800        1.72832952906550     
  0.303709390536474       0.455371760898367       0.100010359993063     
  7.419042951894260E-002 -0.784890941876160       -1.17609597290067     
  0.331653244479272       0.175305455634695      -3.677185341282259E-002
  0.504347943779381       0.601258792492405       0.112300234162569     
  -1.90957234134469       0.445188289105764      -0.244909866601400     
 -0.587975307356364       0.216635613320053      -3.863504490065279E-002
 -0.437115603218620       0.722799485924039      -0.118355386720300     
 -0.281509015032139        1.03272312148106       0.582180625665349     
  0.545872315517974       -1.50604323141783       0.237300169907348     
 -0.882365741022356      -0.221475992388980        1.37848710365870     
 -0.832933264436958      -0.403652085212674      -1.162028159353335E-002
  0.333936899445334       -1.14002292972567      -0.963108791217732     
  0.407695688070410       -1.07292128785542       0.119712632681606     
   1.59993762231777        1.89304868634093       0.530776459617001     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   17.9284331136326        15.4372058691890       -6.54750412379681     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.80634625269482       -3.77467563349367       -19.4974899262454     
**************************************************
     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
--------------------------------------------------
  2.009517140218342E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.00211829621363       2.662234690405699E-002  0.215065429191919     
 -1.454006204467765E-011   7.87339845441570      -1.293270007675432E-002
  1.074812136977631E-012  3.212545873270386E-012   7.79320578557236     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.876940815392683        4.58214806050549        2.12785305220525     
   4.81502856417650        4.56846483222780        5.78247275927696     
  0.905923782564514       0.926136365374218        2.15708457027184     
   4.96976047211698       0.781738682230387        5.99383874243383     
   4.82756747245799       0.942247053468888        2.04581546675533     
  0.850219547518358       0.778103475349454        5.93118496957563     
   4.81562645192033        4.70836808729906        2.13664021048409     
   1.14767533918050        4.69065927244091        5.92716345884761     
   6.90920193788324        2.97027900435189        7.92254943868770     
   2.86555272487030        2.73829830300872        4.07460587031473     
   2.91938771874506        2.81195490253420       0.178385539607726     
   6.89725073742671        2.81455252614582        4.02714506853670     
   6.80176585959326        6.85811506600878       0.202340651362923     
   2.81683313444590        6.74291460410645        4.07716989430568     
   2.86958851398520        6.81238764543551       0.196702073857447     
   6.82824066302925        6.79237396708064        4.21753868878764     
   7.01040399604297        2.72695488446211        1.99422574650517     
   2.82265816667028        3.09555948129556        5.89752784706629     
   2.89250899279793        2.49928548885631        2.02518463308131     
   6.80525393436907        3.35080285268543        5.90237496652829     
  0.859104027695551        2.95879481627749        7.70973600197252     
   4.94280757393549        2.75665937067619        3.86775572106836     
   4.90677692745333        2.79082063732898       0.189227822375256     
  0.919512948202978        2.59047291668130        3.93489609982277     
   2.76040552066481        7.05330568292933        2.10624117932683     
   6.57100846170565        6.34767942099061        6.16460367969837     
   7.08684052667054        7.29448935757520        2.22357522781590     
   3.14228307241554        6.52208545050905        6.16075552587667     
   4.81594294331843        6.77162423188466       0.683824835820556     
  0.880898535358801        6.64100939111948        4.20557168449379     
  0.821735334241446        6.91831485658605        7.70253039283373     
   4.92282016113266        6.85422863598276        3.96280171086774     
   2.77895363883737        4.90196109020207       0.491585264053014     
   6.58348876147785        4.80607122645530        3.77407774549106     
   2.96463769079409       0.959468784829151        7.63911018216154     
   7.07975553819517       0.692530978920386        4.74121408827959     
   6.82152223549168        1.10901531418380        7.57814876138923     
   2.98884461476074       0.875302700848106        4.17506757700036     
   2.67875639822676        4.69753500127521        3.83656553106193     
   6.66749462818410        4.89755204249654       0.345149221627305     
==================================================
     Total energy (eV)
--------------------------------------------------
  -276.221392602609     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.352725334034167       0.830896288063845      -0.401635945746065     
  0.209627455772153        1.10612677981552       0.431177379910287     
  3.800217015351231E-002 -0.741602537409196      -0.663186275845745     
 -0.716488240152042       7.229735560488514E-003  8.333700925224608E-003
  0.429697538334305      -0.521094252080112       0.326560624760343     
   1.22946843928874       0.432213194452489       0.770723781282265     
 -0.156049061601417       0.381400064095201      -0.428895807008343     
  -1.52333101603110        1.13279625183829       0.290994561979965     
 -0.557326048593160       0.438120628683537       -1.16656137558908     
  0.742306172724120       0.562335522734875       -2.67469798015711     
 -0.611980680544067        1.67243497158931       -2.01980355738814     
 -8.884204753724687E-003  0.446466849601749        1.16622621681362     
  0.421219406832000      -0.270796325392946        1.49376004317723     
   1.55793376104154       0.281455139027197      -0.185884133433629     
 -0.102106476366664       0.196893973960265       0.941843958190792     
  0.792216265121668       -1.90736921768577       -1.22588667477553     
  0.142210209663823      -0.667404541937517        1.69923533562271     
  0.851937397167475      -0.507682882486461        2.40741959407398     
 -0.355797982770361       0.386109750929950        1.25545529207361     
  0.807699955645073      -0.965587552314666       0.882157855977600     
  0.613018969321764      -0.183482613728417       0.233254316510471     
 -0.826766804436996      -0.214979359690744       0.530436445984775     
 -0.511258878785611       0.369372507726773      -0.138890698013782     
 -0.676969269885906       0.647063117143899       0.253383306759907     
 -0.755744735077303       0.241847134534444       0.766712291840273     
  1.037091048851370E-004  0.905345691220109       -1.06703803636615     
 -0.588030330193815      -0.608253271027259       6.473427437726604E-003
 -6.449614062179179E-002 -0.110729552680710       -2.15296150327353     
  0.497801916883253       0.445309218863014       -1.12923618601029     
 -0.655003332693659      -0.118457727592807       0.189836996175085     
  0.241476378196074      -0.259731206899860      -0.148554784654188     
  -1.04850874103697       5.702045124955971E-002 -3.620017198736711E-002
 -6.064519934088277E-002  -1.33703525529069      -0.188687730563996     
   1.06523239670794       9.968666776257624E-002 -0.181300253093686     
 -0.120667898212961       -1.50279222573075      -0.150296037291563     
  -1.14067912551024        2.23458589043189       -1.59189160557884     
  0.166543569220917       -2.27631774939893       0.218984990555052     
 -0.112341196723450       -1.64653866210112       0.735144175796689     
  0.636545577491431       0.779098479902223      -0.136586515398617     
  0.501493947287043       0.182601904788867        1.08667117602931     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -24.9480464358885       -3.62399746587222        10.5809665024890     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -9.64094059905525        8.43707467008660       -16.1887143765052     
**************************************************
     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
--------------------------------------------------
  2.009517140218342E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.00022684431020       3.349557855444933E-002  0.222397424770348     
 -1.453879997023153E-011   7.87296411881262      -1.434486084234700E-002
  1.075657036957907E-012  3.209308043497702E-012   7.79619448841446     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.871368731158311        4.56726506686015        2.14019075640998     
   4.80496820461869        4.57939161150755        5.79072294540057     
  0.915006266193989       0.934185501212797        2.16953355162911     
   4.95909453691224       0.795225238726048        6.00961734556918     
   4.80712397905732       0.953925712210317        2.04365370633175     
  0.836219364376811       0.773813137433652        5.94804062627575     
   4.78859264132318        4.71876847188556        2.14649467858059     
   1.15872270503794        4.70321834467964        5.91517293458052     
   6.90713073437291        2.99115913194430        7.93146978218340     
   2.87143243924212        2.72604400905416        4.07580522549194     
   2.92381063411009        2.82174477681255       0.185043448382930     
   6.90146976474195        2.82876679157312        4.02191701329531     
   6.81291620399366        6.85448927760199       0.231682602937177     
   2.81752330446888        6.75194617807712        4.08338280150203     
   2.86738160778587        6.82011027138111       0.199592252843680     
   6.82182031450482        6.78943805533971        4.23320271138369     
   6.99677324653658        2.74859342888529        1.98753546716018     
   2.86948174915309        3.08155776687563        5.88987353063515     
   2.91541274527205        2.51168952500166        2.01876508543020     
   6.78005255964026        3.38937639923886        5.90013960687046     
  0.853954848888931        2.99051072906401        7.72718461104809     
   4.98566197895646        2.71919148933207        3.88778335427961     
   4.88579206151408        2.75289265442654       0.231973195536496     
  0.921206370125932        2.56076653899395        3.92289020344157     
   2.75162265710498        7.07052293469834        2.08316681870026     
   6.57260023998270        6.32744584231067        6.16239008131475     
   7.04137750214910        7.29997226107846        2.21336652590164     
   3.13212442447611        6.56325830054486        6.16146256524762     
   4.82543479649425        6.73727296680896       0.645605747189585     
  0.850254536820697        6.65796243129773        4.19973733710289     
  0.842021075188040        6.92414922291979        7.73545190539650     
   4.91487153479397        6.88843748896664        4.00298678596501     
   2.77685921579382        4.87225472121068       0.490182895603193     
   6.58376999451581        4.84812548610398        3.74308855998155     
   2.94116214999198       0.975311984302934        7.68996821994874     
   7.05219663830629       0.729039410255094        4.78797845316825     
   6.88629269376775        1.06454288028469        7.59259722255264     
   3.02445487498584       0.862194199636693        4.16379949128377     
   2.73378322278876        4.69918515028907        3.84189451088520     
   6.68863431665759        4.92941938315337       0.398787546191307     
==================================================
     Total energy (eV)
--------------------------------------------------
  -276.206559848379     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.216586688143600       0.919250328941311      -0.468707849038662     
  0.121142050506562        1.23796163110611       0.347380246237653     
 -0.122816831794466      -0.985026998543767      -0.862494013788346     
 -0.619028468668708       1.061157749655575E-003  9.042580003171824E-002
  0.577152676534775      -0.789846070045867       0.356639848636399     
   1.38523421901517       0.387650392225100       0.648352919884120     
 -0.100086089289017       0.323823665706537      -0.403141753084962     
  -1.36155420058791       0.924022729025524       0.368415762427920     
 -0.653229984649357      -0.159240327246798       -1.42573652399944     
  0.804630272595957       0.587957494598115       -2.80281414171161     
 -0.873925244696966        1.66844822752998       -2.26801365723526     
  6.909165270219919E-002  0.488371925481452        1.39295908093654     
  0.375266441541027      -6.668425444240542E-002  0.962513027769956     
   1.39447996773378       0.261443016640333      -0.305831329241200     
 -6.252036593999916E-002 -0.111768236870015       0.765826833958250     
  0.636029653686260       -1.06967230335567       -1.10531532477164     
  0.221508536690948      -0.765900559221829        1.94240844119601     
  0.513075756221691      -0.377944235674931        2.69291702207873     
 -0.540627121755510       0.413163332860724        1.71866390437922     
   1.06601624798419       -1.12142157818793       0.964680819265144     
  0.639628252656590      -0.169507555686290       8.439750588672594E-002
  -1.37836426158270      -7.224178151909422E-002  0.419009425989464     
  0.123821180772021       0.504184377453795      -0.319431633606259     
 -0.435011870193843       0.890271032408276       0.417656541136292     
 -0.644425927171818       0.100535267334220        1.22826017788743     
  0.206882159796622        1.01497996260451      -0.637343645888689     
 -0.326139304925404      -0.404499081786165       0.167882659068480     
 -9.690234598857843E-002 -0.244996866590647       -2.14383412463925     
  0.399446304224302       0.671779156320376      -0.863753387690177     
 -0.225119672736533      -0.207509533342788       0.135238414303858     
 -1.505553470835087E-003 -0.354188489242047      -0.233266385384818     
 -0.957673330757585      -8.979919840839418E-002 -0.131668415711168     
  5.390111778199270E-003 -0.773454306348791      -0.284445801504900     
   1.01919605978828      -0.288261787841157      -8.291897400086000E-002
 -0.119030355115320       -1.73336748292062      -0.367255538486879     
  -1.07497450027544        1.58055401694212       -1.91022240181158     
 -0.279366492162538       -1.18593120802797       0.383423299772532     
 -0.272460503688436       -1.38500604628503       0.696649620628895     
  0.339206757366574       0.779856688300223      -0.124396924982037     
  0.469633113106416      -0.402886113474665       0.957359423833447     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -19.9095499102553       -12.2484360371904        11.0999642104317     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -10.9484883043794        7.01115788631502       -17.1028018067365     
**************************************************
     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
--------------------------------------------------
  2.009517140218342E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.99053732026292       6.670196321352058E-002  0.222351050745111     
 -1.454489548523394E-011   7.87820476512763      -1.533964865235442E-002
  1.105121553962412E-012  3.226019075897658E-012   7.81798190671810     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.844764427118149        4.54964241700213        2.18773567145858     
   4.73450615639240        4.74774138226617        5.81242514510089     
  0.938135137096033       0.923751543891535        2.15742901226083     
   4.86083648770533       0.854939774491881        6.09836814975685     
   4.73424733062420       0.952885372936158        2.06744645832894     
  0.831343450870865       0.751594615819198        6.06212855324377     
   4.62355684452305        4.81028479546230        2.17139250051623     
   1.15939460007515        4.82000546156337        5.87855072116756     
   6.87006867484855        3.09387942056128        7.94287561042800     
   2.94305316823250        2.67691988406916        4.02625217602897     
   2.89520366662183        2.89806956029980       0.162737657321074     
   6.89031107523266        2.91594790865206        4.07691913962593     
   6.89309984625173        6.83877320189564       0.417099788643948     
   2.87984493143470        6.79361024092161        4.07406387635905     
   2.86934263664518        6.82751623479115       0.224027283153441     
   6.80172628818315        6.77153359054823        4.22011704886470     
   6.99500269285238        2.59997046317735        2.17580720113095     
   3.21916291173499        2.86958232837681        6.10582964130774     
   2.83460335100618        2.66478032815679        2.13907748484717     
   6.90575848142993        3.35457255236346        6.07202413860296     
  0.910287524703089        3.10430429805823        7.83105883983904     
   4.83247910194795        2.64931394801640        4.08709230484368     
   4.96111303080819        2.75676937712012       0.302016396662943     
  0.912617686048084        2.77608632411529        4.04679544946245     
   2.62525955535727        7.03715593691392        2.19607993564478     
   6.70797785458002        6.48050691469852        6.17482033907010     
   6.74496564997667        7.28938585235747        2.30853188808022     
   2.97056051646851        6.62887805392817        5.99365492575111     
   4.85887259096546        6.76054350120411       0.210752192359129     
  0.812337463785750        6.71541029470446        4.21672409005616     
  0.897365531403472        6.74840952129401       4.676610563423625E-002
   4.83685171498163        6.94418046788065        4.07390524994025     
   2.83415737629650        4.86034315556599       0.410597672068889     
   6.83271466451409        4.88129442000949        3.60792764883880     
   2.77606667943470       0.836459228487967       7.861306889762701E-002
   6.77243493186122        1.07121493668457        4.49495574769146     
   7.03402760194670       0.823184852939211        7.82600174239714     
   2.96801846851643       0.857830705667441        4.30530999880934     
   3.05572906636638        4.79620130810529        3.92790390601661     
   6.94400821236538        4.90869549166917       0.901946007824172     
==================================================
     Total energy (eV)
--------------------------------------------------
  -276.606184713928     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.960568534798101       0.741415265580702      -0.899417719681383     
  0.829409007986263       0.632625442665195       0.671767919975652     
 -0.928163124084615      -0.349128606781582      -0.388763062793981     
  0.143792619155283      -0.247178263742096       0.137889515544416     
  0.934719600489246      -0.365545970673304       0.268721202672912     
  0.358684296644650       0.169792730311659      -0.471089011724134     
   1.26033036929504       0.122563187981798      -0.775432470670472     
 -0.769468547117419      -0.153064777212861       0.566690204865458     
  0.922243476155620       -1.47907622687385        2.84538809451261     
  -1.13744183514593        2.86635225462255        1.80633109735556     
  0.149130767581511      -0.566333645243661       0.135937387657968     
 -0.693139179713892      -0.175678697275901       0.918048129966247     
 -0.302122177616375      -0.919508654519556       -1.08642258473665     
 -0.324163530991890       0.137587858645795       0.119536153425809     
 -0.313546639590980       -1.23742610566711      -0.407422669533242     
  0.546222293868217       0.918725510363997      -0.422572269746500     
  4.948786731098204E-002 -0.144061760703688      -0.487071381852832     
 -0.814842932927003       0.341509684646546       -1.10798345584378     
 -0.197673437306661      -1.851302308861275E-002 -0.968552996472972     
 -0.192257035843801       0.374302603347928      -0.706910167210547     
 -8.539369777900228E-002 -0.530366134497015      -0.318641886281153     
   1.74130538544261       0.862924718400645      -0.440978618066328     
 -0.774943004018447       0.314540427512779      -3.942869325834073E-002
 -0.211147947157372       0.281622230961344       0.171316271912447     
  0.629664377242228      -0.309589714749664       -1.11432729304302     
  0.265942879831979      -0.191049077742137      -4.158146632437875E-002
  0.674108863656816      -2.952738221691822E-002 -0.169390222507279     
 -3.464974118949635E-002 -0.258419685692574        1.30353257226674     
  0.310590026385239       0.275310174689095       0.633583579264524     
  0.286794098242319       7.176802780226631E-002 -0.211409163267450     
 -0.562651830096740      -0.151990411918440      -0.116325152427080     
  3.133973884556289E-002 -0.413067105358297      -0.202344921985094     
  0.422785037838721      -0.156679385902542      -0.117607017692750     
 -0.848058609878741       0.261155277782874        1.42060429894273     
  9.085882584537613E-002   1.39874100529162      -0.174054832777667     
  0.778742050557682       -1.97890093820388       0.615125874652233     
 -0.739557810052189        1.61714974905662      -0.209057310490654     
 -0.805311316161405       -1.37461203730093       0.250367452632665     
 -0.840852213904910      -0.566426758783787       0.368557165404039     
 -0.810901789849276       0.226029180753346       -1.35499602156463     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -27.6846792720437       -17.0531244053014       -2.07091743636972     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.29492756927051       -8.37100477817418       -25.7042037883334     
**************************************************
     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
--------------------------------------------------
  2.031651646362836E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.98854563538798       6.762510251914805E-002  0.219401539191673     
 -1.454310431338786E-011   7.87899015729156      -1.775793860341554E-002
  1.114452529472439E-012  3.226334131071296E-012   7.81959291384320     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.845769052386810        4.55874981610856        2.18338487227459     
   4.72794857306940        4.77661761050638        5.81167081697960     
  0.932348638797742       0.913938847622518        2.14675178726507     
   4.84869845844680       0.853777542691587        6.11000084691730     
   4.72727316331939       0.941351935916559        2.07568942543400     
  0.835266522535904       0.754221162450125        6.07461820019204     
   4.60461866933945        4.82336626141825        2.16524303129956     
   1.15272054775691        4.83850918453306        5.87962405693416     
   6.87034938746032        3.09419893145790        7.95601914313975     
   2.94974708443336        2.68228873573597        4.03322782250111     
   2.88612300674322        2.89928319278111       0.162443803099444     
   6.88127781814553        2.92641532917507        4.09783801188674     
   6.90151189887426        6.82867586158949       0.431680307938616     
   2.88791850683376        6.79508918458767        4.06387702207132     
   2.87104541878799        6.81512315571095       0.221336700031109     
   6.79657759569206        6.77393441108501        4.20398256217112     
   7.00586928705122        2.54883647352134        2.16627661146777     
   3.25006364167316        2.84423710091270        6.05870892349598     
   2.79822613545998        2.69621468730424        2.08480108053551     
   6.93553090475534        3.34800587441965        6.09081979941706     
  0.905245957146694        3.10066373619651        7.83250605689508     
   4.81004683883959        2.68462523172740        4.09944166130459     
   4.97854456234155        2.79662428140952       0.289711832374439     
  0.930310196551175        2.84783212867682        4.08509001538502     
   2.62954476686964        7.00598558632701        2.18755658150953     
   6.74675191158259        6.51026178981653        6.19945567854948     
   6.71916121940635        7.27348138250973        2.33080088287498     
   2.92848361440938        6.61261603773058        6.03743621558737     
   4.85374132464468        6.79262100572169       0.153172256571463     
  0.838128994041211        6.72414417918835        4.21740538369424     
  0.898996486434024        6.69445793988231       4.592749400991840E-002
   4.85318057153609        6.90117163074133        4.04833288918237     
   2.85929569980333        4.90066885452025       0.381856885218322     
   6.84651362074757        4.86649257033808        3.63669838749823     
   2.75664685968622       0.869808428861493       9.510093444803783E-002
   6.77349011914381        1.03657753757754        4.41764379127241     
   7.00021410499933       0.865400354173379        7.86040652343843     
   2.90449811322961       0.881641516325833        4.35060267739250     
   3.06552961959326        4.78480746347233        3.97155979798297     
   6.97789911086743        4.88448042258446       0.934652544682229     
==================================================
     Total energy (eV)
--------------------------------------------------
  -276.653211923775     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.08197173664235       0.646825329307252      -0.676022820586035     
  0.867449634084691       0.516694292702811       0.804639067640787     
 -0.897178585790224      -0.272524009296300      -0.231407763808156     
  0.279642132488793      -0.258627203625343       0.105583994572789     
   1.00094527018688      -0.147722490983570       0.139611604687260     
  0.183902568012341       9.203562475144333E-002 -0.416523035071956     
   1.28259783234530       6.703638655111738E-002 -0.622425535745186     
 -0.804191978411532      -0.216885539201048       0.498648852500396     
   1.14228792561462       -1.68429601249838        2.96143378913255     
  -1.68689182193198        3.16600490090818       0.973326272236850     
  0.335736375852591      -0.274447844526833       -1.03150242388393     
 -0.295181235684246      -0.656993614256163       0.389546017381105     
 -0.392875332903952      -0.441650671400080       -1.36477046563708     
 -0.535032947696957       0.140462266305885       0.911513387580804     
 -0.343070530058295      -0.255661142437003      -0.499953760375688     
   1.09951796225102       0.894773347959988       0.296008390428629     
 -7.975791826260240E-002  0.245122932102225      -5.862633465592625E-002
 -0.960950439183795       0.497614481465599      -0.125992023700051     
 -3.175805584017744E-002 -8.927989732586702E-002  0.557426111870280     
 -0.373821030311080       0.343580238980700      -0.816214126663704     
  0.120451369013563      -0.457051474134847      -0.349079560311828     
   2.49949044881780       0.599506668030106      -0.650583434276825     
  -1.18511965987413       0.186805140782697       7.956685178543424E-002
 -0.560928324791650       6.149477613546821E-002  2.082433282346848E-002
  0.652576620379222      -0.159904480144825      -0.915425209953115     
  0.209957451719089      -0.275633316826766      -0.244067505026294     
  0.748062979437032      -0.123172573038763      -0.862466498885354     
  0.200573076654506      -3.752150376256020E-003  0.280954907444826     
  0.431231340057461       0.234658896841953       0.826415891473043     
 -7.310484880171157E-003  7.546130095932924E-002 -0.331280607752406     
 -0.692653519765137       0.149395990827919       6.363462314175683E-002
 -0.412843591431177      -0.220914015536057      -8.280960878661564E-003
  0.380397840542583       -1.04945828097280      -1.037412153211333E-002
 -0.933807178415808       0.369919899256007        1.28738441666118     
  7.341756346489066E-002  0.697256997804425      -0.139076575622139     
  0.618451540905729       -1.43430821478996       0.922904930827073     
 -0.457500672350173       0.951551148902035      -0.278622790644680     
 -0.583629156731558       -2.19309724761298      -4.637280015786437E-002
 -0.770048079335534      -0.249874153718243       7.217112746279680E-002
  -1.20767681847463       0.534379796858992       -1.51544611947722     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -26.5297099001634       -23.0461318230495       -8.81528978216195     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.65124719613214       -7.15008264656361       -24.8915141649398     
**************************************************
     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
--------------------------------------------------
  2.031651646362836E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.82704993827690      -0.152848809655415       1.926483770592315E-002
 -1.499643418371811E-011   7.89659613605326      -5.375138582849019E-003
  1.161990144201268E-012  3.319353301986325E-012   7.94175326121244     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.707964881659361        4.67569983553914        2.20997383786750     
   4.65567189956639        4.53922850963281        6.22586065083640     
  0.725675061244729       0.946407049126751        2.24740139910879     
   4.73587247920649       0.772041929390799        6.20925552948161     
   4.61828834912518       0.583364807066428        2.15238112449748     
  0.793846092478560       0.999193138996180        6.11866258036407     
   4.66793778011326        4.57261545567439        2.30674878454888     
  0.986978966758397        4.87349038742940        6.16226219017401     
   6.73456830984422        2.80701528801011       0.172505153248216     
   2.75145914409243        2.64412700887658        4.19518950822417     
   2.74789366600090        2.81492041201345       0.233360606803101     
   6.67194288512268        2.67198501143540        4.26987740871717     
   6.72088041425917        6.74040573785495       0.235379907272379     
   2.86365862100431        6.71808233545776        4.36468791005968     
   2.69473153423758        6.73129330198678       0.356284396449417     
   6.66739140768331        6.64983098495918        4.25048736648518     
   6.61540927979854        2.81877739353622        2.29261671361984     
   2.77868194182014        2.35961940439881        6.26863497145381     
   2.64422639944187        2.96229466337815        2.26612930045912     
   6.77500098683174        2.50448731933257        6.25634708383618     
  0.883271732414797        3.17531543305993       0.176710773686142     
   4.52656851722108        2.00289697269595        4.12691420384632     
   4.78137860841610        2.53513212661926       0.342114053926337     
  0.799743100147357        2.93830939749715        4.49669752244590     
   2.98575378719871        6.63746118379898        2.34220397182398     
   7.08380158269886        6.58462255903724        6.18152911121341     
   6.30658366769606        6.71935102592001        2.19699710121533     
   2.54628219367592        6.91846569069045        6.32763232975349     
   4.72787788409072        6.92912887559555        7.71775531087493     
  0.852158265299482        6.26123894136038        4.09020450353076     
  0.718776335176466        6.59896249311713       0.747101555575455     
   4.73374271383367        6.83934919259492        4.48828290910819     
   2.99802699361526        4.73648876090444       0.211311171747932     
   6.41504771227089        4.67053477897498        4.18986946071088     
   2.58883214434541       0.778791865729749       0.690895380815963     
   7.02070636133838       0.704900510835851        4.25466346328042     
   6.95288714436776       0.776676647037190       0.281052323151658     
   2.45890378782953       0.764765608196382        3.95238197574510     
   3.10381165033777        4.71604586918325        4.43764026008823     
   6.43176029618173        4.71645836410920       5.613548702860007E-002
==================================================
     Total energy (eV)
--------------------------------------------------
  -277.222692002109     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.189187460338925       0.347133744834520       0.738907651438225     
  0.861601721703582       0.639019645029784       0.435188615180315     
 -0.257256487147554      -0.380712136784574      -0.121824738586088     
  0.229041357495642       0.293253664054320       0.275138662344956     
  0.284569368248449       0.672885879985906      -0.114723150260417     
 -4.956827083665778E-002 -0.936030489105574       0.424201265126525     
  0.142249504637882       0.283883090842087      -0.306290788860100     
 -0.605339370625776       4.225798278760499E-003 -7.229281927823235E-002
 -0.778761312401586       -1.22089002762847        2.11136857368958     
 -0.627413219655417       0.937994508177629       0.725717320412420     
   1.29300178440955       -1.76533357834065        1.30111912870379     
 -0.466343950299293      -0.242732373225521      -0.357003886703283     
  -1.45949096309223       -1.10596543141806      -0.515331757067563     
  -2.68770975104604      -0.316262927081507       -1.98470170875140     
  0.936496200964255       0.266328703057348      -0.139715864300943     
   1.15601977075417      -0.789287441765451      -0.285983811569815     
  0.522830909460941      -0.154444209877187      -0.552658573998905     
  0.652706395786307       0.808442024043500      -0.665668498344323     
 -0.180641812728380       0.325399330492316      -0.186133442744069     
 -0.958851304011961       0.497227279507629       -1.13662444688110     
  -1.12507019551793      -0.134021303791039      -8.059104288178472E-002
   2.48916856760708        1.84827701270886       0.119411252598847     
 -0.636121428907617       2.989183621204004E-002 -0.378267018456154     
  0.158611573314309       0.760221730581267      -0.753095158633455     
  0.446680347094024      -0.911231700370734      -1.112456704168877E-002
 -0.183797591000729       0.456526300027275       0.541148112441844     
  0.182091155479725      -0.376214162651343       0.376666882297138     
 -0.490537131796196       1.300528404832601E-002 -0.402146129374309     
  8.983474859965877E-002 -0.767486748687689        1.48367940525153     
 -7.878616868439514E-002  0.943620476985919      -3.640523037940629E-002
   1.08802894755997       7.282117920155633E-002 -0.688538129254047     
   1.06727221296132       0.493695206497224       0.365020729551895     
  2.887148879102875E-002  0.737124239982681      -0.541865239712725     
 -0.456222097396801      -0.392019948106112       0.378096148881966     
 -8.982420505126858E-002  0.453904621360372       -1.00625840537250     
 -0.315408799468330      -0.332892711469647      -0.208919212000197     
  0.171738624029737       0.112973289430430       8.169271297530043E-003
 -0.523112388403051       -1.13093558134879       0.723924346155712     
 -0.265697675562746      -0.578402626153297       7.595875377519359E-002
  0.246130430279233       0.542104909472621       0.475164474918605     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -6.49876513600908       -28.1276379341600       -30.6228692059731     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   10.9967700640541       -4.09654083624482        7.65626731328995     
**************************************************
     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
--------------------------------------------------
  2.031651646362836E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.83841648847952      -0.132201231616143       2.842115452815299E-002
 -1.503898580154366E-011   7.89146303178906      -5.457803604891370E-003
  1.163184838414216E-012  3.318654906929310E-012   7.93666513135897     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.711853456878062        4.67140393615070        2.21170228019578     
   4.65168437340244        4.55307078891978        6.22677196258585     
  0.721125396081894       0.963020471825640        2.24565335716662     
   4.73369861378779       0.761209890911155        6.20130491944765     
   4.62155116023997       0.601356701927745        2.14291135409893     
  0.811740519503847        1.00158405462636        6.12229120213930     
   4.66434418561540        4.59926347948293        2.30788176572492     
  0.991395323274300        4.89758522178931        6.14975579824298     
   6.75797594852066        2.81314834731181       0.218025969696868     
   2.76504842298563        2.63824689474674        4.20032622961703     
   2.75283566359489        2.81126806021791       0.233407830409177     
   6.66771264605210        2.66672522281434        4.27148787776281     
   6.71299914164712        6.73560214747851       0.259583489587426     
   2.87320672841343        6.74459933744009        4.36729425112653     
   2.70481889139154        6.73474223746596       0.374011769706042     
   6.67471910888798        6.67122831735310        4.25356705186649     
   6.63362297394620        2.82711490526258        2.29841472839542     
   2.73440665833989        2.33813827061032        6.28367205345597     
   2.58849209354781        2.93436123224334        2.21584540066294     
   6.75897585043705        2.51733635660873        6.23151556208224     
  0.865292212866059        3.15966553836605       0.154944390635872     
   4.55013340098971        1.96225258597224        4.10023960125347     
   4.77631371502493        2.54547032427440       0.300656721064947     
  0.815360261843328        2.89880195466587        4.49883275244218     
   2.98561574901698        6.69367880238243        2.33135671600748     
   7.10544012225201        6.62533607702128        6.18090038364447     
   6.30346398519880        6.74877444108858        2.23277516894024     
   2.57266024957638        6.89320124413002        6.37173481484505     
   4.74235403222526        6.95660924415183        7.70073174161137     
  0.832953299781959        6.28210316523522        4.08139372059139     
  0.703527897995110        6.57689295249005       0.791338541281925     
   4.81592627131359        6.89618516952620        4.47556852686829     
   3.03313531513529        4.72343529102048       0.202106418377705     
   6.43419855570865        4.64807076020305        4.19088304316691     
   2.56461234517050       0.819870406491414       0.737468602122682     
   7.00882545267432       0.723445730438715        4.28409025441353     
   6.98298087687618       0.817535113083952       0.283657605634201     
   2.45375055479226       0.800487549158139        3.98341097765256     
   3.11786585888916        4.68661331157228        4.46179246192419     
   6.43458103908602        4.71205042300042       7.552137144556959E-002
==================================================
     Total energy (eV)
--------------------------------------------------
  -276.886565590641     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.162909187154416       0.234007567344591       0.860506754467563     
   1.09037980644933       0.564974649359348       0.495103556278713     
 -0.292785531940012      -0.479977530847570       8.774167502907483E-002
  0.324252589906260       0.715629947330295       0.216522743542358     
  0.322973746797296       0.711012077264186      -0.241704725567807     
 -0.501085862357434       -1.03495461435711       0.440651390708591     
  0.124197852564593       0.183078129543817      -0.219689749851402     
 -0.637089262562190      -0.190545058026271      -0.113317716562649     
  -1.31688341424163       -1.31756875926155       0.723499743662698     
 -0.420842280626420        1.30624027356680       0.397438345062458     
  0.913593738390730       -1.66339807400503        1.29111251403688     
 -0.239623718130454      -0.211126613054256      -0.257884973582868     
 -0.963976100119017      -0.599931599178489      -0.674479532485213     
  -1.93714798208641      -0.548633095718074       -1.71058359296093     
  0.626661690054030       0.444417028844204      -0.177447286087723     
   1.75858386692045      -0.973277255778075      -0.206076756144756     
  0.421622228863896      -0.139908369680711      -0.677020334508310     
   1.15896019482540       0.921555048243062      -0.981057435296454     
  0.126644576137799       0.558384608999660       0.817158881918614     
 -0.921174438200901       0.548519799877898      -0.143316998869916     
 -0.552266285275544       7.235549411882219E-002 -1.644783763732718E-002
   2.17407087235890        2.21741299061474       0.283858573337307     
 -0.488632055853550      -3.341283679092909E-002 -0.136910566689423     
 -0.220417544158478        1.02502739362012      -0.757323127765773     
  0.489796612865683       -1.17498950354064       0.225630753449504     
 -0.239702183541699       0.238967234264111       0.715277997362689     
  0.180282870760975      -0.489797316280636       0.107480085247665     
 -0.595528754373013       9.501809644508939E-002 -0.837114915702087     
  0.192827610993358       -1.06019843737842        1.89851391264583     
  0.234348068054216       0.848746135158741      -2.616277394040086E-002
   1.04636966235105       0.245675206980035      -0.940022988206547     
 -0.815544434378898       0.121184446944832       0.356205598903464     
 -0.103647689179575       0.804105624607877      -0.380405128075133     
 -0.517887258124097       0.129218368374595       0.337278272534638     
  0.106741798701816       2.855474136936127E-002  -1.37789138838189     
 -2.865141643253094E-002 -0.521804859856168      -0.358513336625904     
  7.426160852230776E-002 -0.325860320182999       0.128961764492964     
 -0.600570172195547       -1.84837904989919       0.585230206952809     
 -0.351460924228019      -0.112474195881741      -0.266740911296730     
  0.219097061384266       0.714951654274650       0.530857792590446     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -9.62185892553613       -21.5189166403207       -30.8196133256354     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   9.71418284600429       -4.25617230910635        5.13701294467878     
**************************************************
     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
--------------------------------------------------
  2.031651646362836E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.84950586913229      -0.109311501796675       3.714130855883017E-002
 -1.502579795626830E-011   7.88616224848903      -4.903910561810690E-003
  1.161794992666080E-012  3.317639683374516E-012   7.93122627329676     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.716992139896995        4.66700218619794        2.21818693338422     
   4.65012281495021        4.57123949621159        6.22934758846533     
  0.716471008522371       0.979302259870389        2.24433244072659     
   4.73098583566243       0.753938726664206        6.19190021784985     
   4.62330275907156       0.623918367069632        2.13250205246577     
  0.828851558183788        1.00175460371889        6.12576981694885     
   4.65957180780255        4.62876626963133        2.30965828040586     
  0.992945544805172        4.92195917479062        6.13738591520016     
   6.77654722044349        2.81694629175678       0.266124730353952     
   2.77676045532101        2.63771533615107        4.20509010441787     
   2.75895499348451        2.80608051230170       0.237056920806657     
   6.66402134639983        2.66468265838996        4.27209244885793     
   6.70306945964866        6.73122302246673       0.282130183429439     
   2.87777879641207        6.77082817102837        4.36298372452879     
   2.71619372413968        6.74086822363900       0.391938535409193     
   6.68446556452881        6.69343732283743        4.25741590382983     
   6.65989358042897        2.83668260152530        2.29138559724047     
   2.71107724434318        2.32877003275241        6.28179181216336     
   2.53454584580238        2.91761351598835        2.17598444543327     
   6.72785720121373        2.54186771067621        6.20312716364183     
  0.842273360808786        3.14444783735626       0.132124070327172     
   4.60410053738011        1.95981898633573        4.07482677009046     
   4.75907446657041        2.55748658553868       0.251427947058368     
  0.832238981665126        2.87107390111613        4.48681645855740     
   2.99023262083350        6.73302702309843        2.32478447998934     
   7.12290375256618        6.67211115628698        6.19136555665205     
   6.30484251744218        6.77506688396128        2.27233520948868     
   2.59285686282744        6.86902680107834        6.40254608290244     
   4.75747195776523        6.96585274992151        7.70699458114649     
  0.821140360653377        6.31667922722659        4.07242001614427     
  0.706957669568877        6.56130748982002       0.823543341681384     
   4.88439156429702        6.95575073242448        4.46971307910056     
   3.06628181950974        4.72274744135527       0.190083390326379     
   6.44152638659580        4.63039746087122        4.19786944609497     
   2.53857009486556       0.862102188884022       0.762826875052634     
   6.99269074963783       0.740089279095834        4.31115815426467     
   7.01699880520130       0.853818401799375       0.295297816988177     
   2.43334614077765       0.811265242384723        4.02343741709308     
   3.12696968994740        4.65426453020793        4.48020206470722     
   6.43724335604835        4.72133596263912       0.102848265626219     
==================================================
     Total energy (eV)
--------------------------------------------------
  -276.573697413438     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.108459750829889       0.163917301191671       0.906258852375480     
   1.28284885425231       0.459340679222287       0.552285065637583     
 -0.350628222247159      -0.594998367543077       0.301276452083080     
  0.359616645625399        1.04475583575170       0.225695512450575     
  0.366245308324924       0.729884298463346      -0.304342008066276     
 -0.884316431316526       -1.04990311481004       0.444869482352196     
  0.149347075180410       9.429360610299162E-002 -0.155047036775577     
 -0.642808139900435      -0.375609811160827      -0.102433087683405     
  -1.85716974527936       -1.13012142296544      -0.380766460051652     
 -0.161829019366480        1.25792010851958       0.235219008620834     
  0.484079906997023       -1.33154099144468        1.00499929119877     
 -8.453697334425046E-002 -0.171260747125800      -0.250154631861294     
 -0.342961996883128      -0.253406791449835      -0.658969533353568     
  -1.44519385265311      -0.821611366661832       -1.44471471392387     
  0.408384460084909       0.493383329532451      -0.315590928847248     
   2.48403048211863       -1.14565881379883      -0.119770564109086     
  0.328503646044226      -0.106887722971932      -0.635892723691962     
   1.51014099644382        1.02278569605131       -1.03284432907853     
  0.427812077556396       0.731406219528089        1.56189467353170     
 -0.780478557282962       0.497537463853152       0.618659141560517     
  0.177439188319206       0.261169140211091      -2.571278254616001E-002
   1.46245679021402        2.39413830019281       0.417297252294544     
 -0.321641499955717      -0.110548470500534       0.131653950582607     
 -0.602422380391671        1.17737637754955      -0.724521899763327     
  0.534326856781964       -1.30315329533194       0.405122081437720     
 -0.273588973754130       2.870448695484203E-002  0.861664038526644     
  0.172874266972587      -0.556703833238385      -0.321916599834301     
 -0.650278004309933       0.198183177559241       -1.08483503299445     
  0.264825247807757       -1.06116376552653        2.05528659153347     
  0.331346191609929       0.661632707036904      -3.438421093234153E-002
  0.724857814176950       0.369176304575178       -1.11171142978359     
  -2.37464718042959      -0.193396967137976       0.370729128435416     
 -0.291693345184867       0.783461669368956      -0.177312306308569     
 -0.511415723154984       0.619415840119792       0.263611312212349     
  0.338137728674615      -0.525327953787444       -1.61834655226070     
  0.302838572935362      -0.659338932732778      -0.472645415782688     
 -9.400118286325243E-002 -0.559803356803688       0.162893373113520     
 -0.343207245265719       -1.87236584413085       0.432435346323713     
 -0.405276535643825       0.258535769069189      -0.545669710046258     
  0.202065518081927       0.579467624215620       0.567610224174740     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -10.8100125181181       -15.2432411587120       -25.4585789492601     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   8.78937660467262       -3.25996292789142        1.76765673061032     
**************************************************
     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
--------------------------------------------------
  2.031651646362836E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.02041525498666      -0.115613811612028       8.302401273540952E-002
 -1.643297155501951E-011   7.93104602632627      -8.527488539183029E-002
  1.974012391590855E-012  2.100501637195077E-012   7.87398355656203     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.748314522303769        4.41761843714583        2.99752482708204     
   4.78968431488908        4.37145579990767        7.25290464789653     
  0.444167377573292       0.214674115111038        3.33659406864820     
   4.70857629747073       0.345057270649902        7.45049929635074     
   4.63439567531925       0.443998492854064        3.50933945801784     
  0.498708628597380       0.512409535797170        7.21068083973366     
   4.72019079121856        4.49316796137442        3.31466066424175     
  0.775942088994592        4.43986995194873        7.16693641278479     
   6.61487031692555        2.48823258889948        1.32608183178083     
   2.78931967665905        2.42200071811069        5.16598481671618     
   2.63849475780870        2.32727673998322        1.26494134307767     
   6.78498260943486        2.40450125952884        5.25278286324740     
   6.62508615266292        6.29649638825662        1.32088987640612     
   2.70757687259552        6.37010048617209        5.09195689699424     
   2.60235640942587        6.28484153935610        1.16102614273940     
   6.71872063949167        6.23851715022999        5.38384816002212     
   6.68755223340915        2.87271950750921        3.34138946765099     
   2.83279990671876        2.91794247092869        7.01298519408471     
   2.68738267518753        2.23477331058220        3.22624306023975     
   6.52784627420520        2.23931440611366        7.29343609695542     
  0.670034341882363        2.65810582708514        1.23871875127068     
   4.86674211326067        2.56987647651402        5.05198757957588     
   4.71524447013044        2.28003046142829        1.60808498505322     
  0.839561541259371        2.46477705088324        5.42044873669356     
   2.52217859620280        6.66125224052066        3.21989411675300     
   6.29628375687974        6.64780301103367        7.35402147329841     
   7.14622050418065        5.94462662478013        3.52576441966277     
   2.81158954378864        6.01173236991923        7.07783466461845     
   4.44763154487433        6.36454518708550        1.50827423164038     
  0.672108262308060        6.58073493260416        5.57310942140112     
  0.596033951049127        6.17522849799313       0.997089714942218     
   4.70832285170965        6.40821746955030        4.96823042346950     
   2.69816367659844        4.29951886447633        1.25228092290076     
   6.72576392885029        4.39229034720905        5.67184808402231     
   2.59121739497367       0.448264558662265       0.881150379132487     
   6.55647169090923       0.455956855493920        4.99010571883263     
   6.64289819612939       0.451604185131082        1.65970668460378     
   2.90726958299543       0.551967712647410        5.52712820615599     
   2.46081898850046        4.43762337045224        4.96444191423640     
   6.50450311954339        4.41225061476400       0.931815927022088     
==================================================
     Total energy (eV)
--------------------------------------------------
  -276.325637873320     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.433164238150929      -0.540927894257331       0.603330049266209     
  -1.13374736704406      -1.255821028103792E-002 -0.614588675091281     
  0.451351728936385       0.675465711580408      -0.167179137545114     
 -0.739854532555557       0.871450803033916      -0.418541300022943     
  3.790786504509525E-002  0.189289297838648      -0.862521217475504     
  0.266893729047314       0.214997924275485       0.296024509265599     
 -3.127630254515235E-002 -0.562802559489889      -0.287637026117187     
  0.258602583837083      -0.428606705664727      -0.649057366917633     
  0.923756640305168       -1.31107397478598        1.42184499910743     
 -0.356352462910450        1.25298260534145        1.03526068136816     
   1.06886987535512        1.57622736387762      -0.589283645226902     
 -0.282779868819337       0.578484745367595       0.281815290957329     
 -1.535494490824872E-002  0.663543229126683        1.28488220811935     
 -0.431913407104155       0.354902368176123        2.29381724915968     
 -0.254024686901797        1.14246620220349       3.553711117908376E-002
 -0.199105326697001        1.62723642686411      -0.343952705631913     
  0.972179664782847      -0.286974450351461      -0.480844834344202     
  0.177142553782357       -1.36902633816174        1.30743432296099     
 -0.575375639581189      -0.491909436845790      -0.279621157227037     
  0.138610496665172      -0.804826522680060       -1.03180537503075     
 -0.719411812668012      -0.573086202543841      -0.469827303856306     
  -1.72025252238300       0.158931369589305       0.263022282944018     
  -1.02383235496259       0.171217634604471      -0.729117927094116     
  -1.43478868668924      -0.771542962428136      -0.360389990556543     
 -0.642517611638257      -1.443237840654503E-002 -0.715286192548948     
  0.559284282453335      -0.348512388937190       -1.56837429703600     
 -0.790662259920724       0.579836277492560       -1.81572139819487     
  0.474303165867839       0.460513797145530      -9.578219577579906E-003
   2.11562893688732       0.288590417657824       0.120300414027099     
  2.625816209608610E-002  2.616827722530219E-002 -0.452994531820707     
  0.155551710872914       0.809050519034066       0.458606890415853     
 -2.975372881378791E-002 -0.714429373001358       0.174258418414973     
  0.270326173862652       0.408823908255431        1.06981164795230     
  0.304682511372500      -0.619260500643900       0.219272478821518     
 -0.548635053259444      -0.814876632900137       0.290827165940370     
  0.898554079093184      -0.549079319689674       0.601444754111432     
  0.474503780788804      -0.677620678000843       0.122802738558411     
 -7.941963085257209E-002  -1.08153569481241      -0.126664017419564     
  0.477017824671872       0.128456286049124       -1.09161865786157     
  0.525107730524155      -0.201478944775847        1.18153842034872     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -50.7881619195666       -38.9173458530457       -26.1036613496821     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.50110689663638        12.6369469869483       -1.65629996710823     
**************************************************
     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
--------------------------------------------------
  2.021070816916062E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.02221831204908      -0.116740602143378       7.318912028272347E-002
 -1.638227826096796E-011   7.91755729672716      -6.895896808771090E-002
  1.997698069845188E-012  2.145036267678709E-012   7.87513273454769     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.732308246748873        4.42739232402535        2.98071384192581     
   4.78850245621721        4.36181318523240        7.26313676071226     
  0.465476986464979       0.192264765459315        3.32697368769323     
   4.71887780127086       0.356016375157120        7.45380506026608     
   4.65583101556626       0.452237131843564        3.49918821341535     
  0.504621166351531       0.504273995022319        7.21336569241526     
   4.72680366437266        4.49486431072088        3.32835028089625     
  0.774693621827742        4.42750040904754        7.16423691786537     
   6.60700224649828        2.46837972496120        1.32495243223984     
   2.78927857616714        2.42373214362122        5.19329638741066     
   2.65237777812804        2.32107524298147        1.27707301141339     
   6.80828835356229        2.39842971095660        5.26245004133642     
   6.62760079661491        6.29848152105708        1.33190795335655     
   2.71943922290329        6.34954275293614        5.09484321043997     
   2.62220153335229        6.27721689792799        1.17001268750847     
   6.71735627330998        6.21825890256597        5.38683806527132     
   6.68793589433310        2.83977845292846        3.41904959058630     
   2.81745821211535        2.89831492744735        7.01410697875600     
   2.64406881836244        2.24657401559850        3.20391492248859     
   6.50459904014994        2.24760204709534        7.30317010364168     
  0.644760241667078        2.68370708839832        1.24755121491941     
   4.84889718763063        2.55258274403752        5.05637188149235     
   4.76607276769515        2.31121635280294        1.66276123708586     
  0.900126156389647        2.44748425739997        5.40292118653979     
   2.48982504025369        6.67001808289669        3.21799545800763     
   6.29814216835561        6.60852885676837        7.38945758383093     
   7.14800488136564        5.93102129407689        3.53503257794385     
   2.78710676202108        6.01404522418786        7.09370636082969     
   4.49168718030399        6.34218973761815        1.48585376812464     
  0.663843652505126        6.56025341999769        5.55368225584701     
  0.652867401418612        6.19468815836878        1.07253691783221     
   4.67308551795368        6.40795144937917        4.98751846947627     
   2.68040533613362        4.29426038725726        1.27956821685640     
   6.73605617327936        4.38552764883168        5.64427994581506     
   2.58425167304452       0.483355020886700       0.864460587436218     
   6.60606231094444       0.446196335843383        4.95054678779226     
   6.68288171687689       0.453151508861082        1.68219714151816     
   2.90344662448857       0.551541538344138        5.56083966897092     
   2.52051388479854        4.40775616361925        4.93431075230876     
   6.47596047587803        4.37310077683981       0.964440622759346     
==================================================
     Total energy (eV)
--------------------------------------------------
  -276.139029148002     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.592267313597247      -0.683073634838864       0.732109725961665     
  -1.10489956245068       3.505119016071066E-002 -0.657265392762638     
  0.478213730303905       0.831539859929853      -0.120599502727922     
 -0.709758777207593       0.657756392086784      -0.547869483465334     
 -3.083810598395736E-002  0.224832162999824      -0.649037347495079     
  0.325987337468028       0.100690686695408       0.182178979976876     
  3.363442657730052E-003 -0.646845041998673      -0.306842412061455     
  0.249904717373223      -0.211110754591427      -0.389221528801743     
   1.73072203927641       -1.16697275235393        1.84895791565220     
  0.307116788563546       0.768260756054213       5.953941820579910E-002
  0.523384696447866        2.06092023986230      -0.618968578872975     
 -0.680106674314201       0.332111045379162       0.344082980086173     
  0.303089080512229       8.188351368665149E-002   1.80260006651837     
 -0.850828976153663       0.519096493214507        2.23004716124809     
 -9.062710233550983E-002   1.14443554421697       0.159227290143551     
 -6.873734418401645E-002   1.90212398669391      -0.342788762901853     
   1.11115272627219      -0.100115756354016       -1.28452581445922     
  0.369561771476627       -1.01216048759685        1.70161576695634     
 -0.360649875943067      -0.615954103235561       0.414056431569153     
  0.213288875852794      -0.892842245172413       -1.23629153539637     
 -0.312962573647051      -0.743803064862197      -0.624145857903534     
  -1.27056037185583       0.101943348299011       0.407499699017322     
  -2.00624305776456      -5.129639526420241E-002 -0.728155683760023     
  -2.46668597059785      -0.664591523743881      -0.107783676453194     
 -0.179353704062623      -0.173512903450498      -0.510524491111399     
  0.389599463765265      -5.566919454477619E-002  -2.26505048220865     
  -1.00543347684304       0.638869590852809       -1.89835613582929     
  0.527372060569820       0.315779561827576      -0.205593337856442     
   1.68627467335102       0.399995195101858       0.265005523063621     
  0.167060677915253       2.283655462528301E-002 -0.198925516501322     
 -0.601361491902882       0.597070144419027       5.056023275623813E-002
  0.461838366205084      -0.650022522834860       0.160900298048969     
  0.460789093900177       0.400917510851501       0.890057686885935     
  0.142963344500490      -0.767164364140590       0.575776106677178     
 -0.327935950482964       -1.26921964865254       0.269458169703751     
  0.631324912651755      -0.532975886417547       0.892952599567787     
  0.290692563620100      -0.754602176330396      -0.106749529857636     
 -4.044072602110806E-002  -1.06685691983658      -0.290659397489551     
  0.362315186220807       0.442560192403325       -1.01112477911365     
  0.779874875326462       0.479001337549546        1.11822328020067     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -42.5107541578156       -30.8686382220001       -15.2182365354885     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.86444587858163        8.25598906454122       -2.10699144899951     
**************************************************
     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
--------------------------------------------------
  2.021070816916062E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.98999507184957      -0.184881747102814       0.127853260239448     
 -1.595736025537651E-011   7.81246980946651       8.985045661602572E-003
  2.393722296624695E-012  2.268411354505940E-012   7.96920941579406     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.08291905727890        4.13376062413642        3.86992786895433     
   4.81965221519993        4.18203759709494        7.67817051069148     
  0.858675619507180       0.476703893211322        3.68082103380102     
   4.64373928948166       0.504545344330304        7.72884176413420     
   4.87213346581172       0.423450718558762        3.93800397552816     
  0.831451222190051       0.605605642741282        7.65994888360966     
   4.95333401670983        4.04805597616406        3.74278772155587     
  0.754240233442153        4.54100846760473        7.48073447220559     
   6.80855330607117        2.24752036928308        1.68925004483079     
   2.73791104510103        2.40016038115385        5.77685133964958     
   2.89537438129291        2.50372709046869        1.69341144180601     
   6.79038805878779        2.28061291506459        5.71522774397775     
   6.91801819642962        6.17266989343024        1.83499951233325     
   2.74599553747344        6.28440138590713        5.83706369970257     
   2.90466122527666        6.30988686057869        1.86726279432881     
   6.78905908526807        6.13408071159565        5.83513955854299     
   6.92009648355640        2.25624485070518        3.68992829947718     
   2.79517087088775        2.20696534163732        7.70846445984466     
   3.02521043010067        2.40116166387252        3.65853020236374     
   6.90146659025063        2.44255413418266        7.66211377605860     
   1.11718633195303        3.05581057314279        1.71950218973995     
   4.90941792209953        2.59191160403423        5.74291332526738     
   4.94728354559708        2.03328475884940        1.68191626578506     
  0.787310649854038        1.99689479935055        5.54950937201363     
   3.16797955072439        5.98800376169410        3.83547741474462     
   7.27704455117536        6.25387244935240        7.69457097106048     
   6.47440659691816        6.17497904559987        3.87909858887322     
   2.65801696871723        6.48324148741192        7.75203662225999     
   4.85134149274646        6.42708345126832        1.73670051258906     
  0.850296988329464        6.65997402829384        5.64223351630511     
  0.964088155699553        6.15780559503412        2.24868842746762     
   4.74797027764292        6.00957884220025        6.32521752019430     
   3.12067802268863        4.47502531257800        1.48936414527908     
   7.10367073348914        4.22467535016639        5.74423661255694     
   2.55891524605603       0.478285401971085        1.88725658463509     
   6.51773945277909       0.247026212314963        5.98148425373625     
   7.28916836511507       0.326321798513565        1.93855454611125     
   3.04126364323991       0.357819115517351        5.60530420348896     
   2.63129371190975        4.39342172006085        5.99878017843295     
   6.68487040362606        4.28345144936169        1.49163894257339     
==================================================
     Total energy (eV)
--------------------------------------------------
  -276.271452727073     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.536964356282754       0.909707314811171      -0.460166597641386     
  0.248162385919993      -5.394077070956681E-002  0.588920035686526     
  0.118911451451571      -0.395323652470254       5.563011261332283E-002
  0.347650307881666       -1.18354840303475      -0.322540035740033     
 -9.102797102027933E-002 -0.542813597438864      -0.602210144415735     
 -0.246580789455949      -0.484506556780382       4.355368146651776E-002
  6.397765234617303E-002   1.09592034266991      -0.360561961129776     
 -6.776712296326284E-002 -0.548158331506145        1.70523727000749     
   2.28964999371513        1.18662608203968       0.501723023474405     
   1.52594693194994      -0.939640916546737       -1.31402396172145     
  0.305378640386274      -0.898866805437225       0.329787719413529     
   1.51133110867346       -1.28258478917418       0.678416323618015     
 -0.355211729608068       0.297316260619686       0.191597663174481     
   1.90555485696722       0.442204758895701      -0.735966004253516     
 -0.461949443015490       0.397588811455063      -0.378478452367322     
 -0.542834449015168        1.19838968356838      -0.233458472029668     
 -0.351701665900665       0.219047332207219       0.152738324910040     
  0.197436865507997       0.165726971783010      -5.144837031508141E-003
 -0.245329381217708       0.643832848174076        1.14169720084006     
  0.112017643939989      -0.596838903893010       0.696895538254996     
  -2.26398049570539       -1.13239571798822      -0.365883569129843     
  -1.66169683607202      -0.166603596895502       1.756992684904889E-002
  -1.39805301483018       0.156160417213835       0.187908113726836     
  9.056661916981142E-002   1.13136361326239       0.396766917834934     
 -0.237851199754532       0.182267060195145       0.214786900536587     
 -0.525558468903226      -7.476991862851354E-002   2.08955778675568     
  0.230907487659499      -8.928360358939699E-002 -0.340468404701902     
 -0.742841452614792       0.493621665971252        1.00233389998245     
  0.920603974947505       0.822426192740454      -0.594064857606141     
 -0.249178534974959      -0.413948923915241      -0.827294670641778     
 -0.847765491167831      -0.279463426620420      -0.527283207394775     
  0.791365909121801       0.682829153693911       -1.30049722725418     
  0.736288507400001       -1.26275950400200       0.249283580088430     
  0.334951805922967      -0.646897774045057      -0.583474521069564     
  0.394176756982210       0.133865791496508      -0.201122128536443     
 -0.356639070258534        1.58530678988336      -0.641041839454747     
 -0.537859019903637      -0.328727099407789      -0.825519674241750     
  0.220845918766818        1.05731315085162      -2.549341468628768E-002
 -0.331145190776374       -1.25269047101489      -0.403478831735943     
 -0.290563467319108      -0.230773515229330       0.807013465442113     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -43.4567548962015       -8.01334771853144       -38.5562363491610     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   10.6763292999733        2.02221405227253       -12.8370590006753     
**************************************************
     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
--------------------------------------------------
  2.021070816916062E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.99792867575791      -0.192840161335697       0.124262886568652     
 -1.595418469523403E-011   7.81351577612527       2.956035520860986E-002
  2.393994689564823E-012  2.267694115304280E-012   7.97121832473712     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.07692581203996        4.14542780409801        3.86464767825472     
   4.81064001766904        4.17848030721830        7.69129558504605     
  0.880470652787293       0.487279542436382        3.68436487455694     
   4.64474748636925       0.494229078389890        7.74374122797658     
   4.87539950491838       0.422497384342726        3.93483488286572     
  0.827156985823708       0.603124020560388        7.65311664740099     
   4.95551752864086        4.03810272164976        3.75888001287134     
  0.738884126857265        4.54339147710604        7.51212625671862     
   6.80932980932815        2.24501147289938        1.71500287971470     
   2.75211315949290        2.38277343628348        5.77948326468560     
   2.90007925780745        2.51812574143042        1.68492110308172     
   6.78512093009279        2.27692549853582        5.74348669913720     
   6.92392280607857        6.16032198530679        1.84107250694459     
   2.75406688698813        6.29025086390691        5.85431092344045     
   2.90653215917312        6.30786520381720        1.87842464646953     
   6.80909208543259        6.13465775321934        5.86883050772763     
   6.93401509211610        2.24989231451095        3.69079215246491     
   2.79340085849171        2.14944166808221        7.72417875359046     
   2.99243555672983        2.40939200825463        3.69270476415948     
   6.93971796990416        2.45376304605467        7.72107937497042     
   1.16368134005520        3.07109065275748        1.70820770641711     
   4.85798729096044        2.66008296813838        5.77073275886982     
   4.93458929645398        2.02910093597827        1.79936841925017     
  0.717011457034397        2.05466399303833        5.59405981186911     
   3.20612817192186        6.00960104520212        3.89547214752175     
   7.30000654892003        6.29698788211484        7.72554924721152     
   6.45415898325866        6.19263924609810        3.85105268521724     
   2.67797474593539        6.48088720588774        7.79697086749787     
   4.83983659593796        6.42401009488623        1.79801938455605     
  0.853447761907198        6.65223926546538        5.67115333831040     
  0.950246371629519        6.10433144958246        2.29234734574466     
   4.70215844329730        5.99749596572711        6.32627576410782     
   3.12038075009432        4.40744403543839        1.54395717718372     
   7.12636025384840        4.18173872607560        5.75311019164137     
   2.52339419104282       0.461000350805130        1.90544476737607     
   6.53757293309716       0.251080939875182        6.01256277148023     
   7.27939294973798       0.309595711579527        1.93438234320031     
   3.00086450590960       0.381417452358757        5.59319099362591     
   2.63656775025342        4.39333806108852        6.00565659805243     
   6.68028785149228        4.28162549107714        1.49992279397918     
==================================================
     Total energy (eV)
--------------------------------------------------
  -276.181624546538     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.496104004840998       0.808675561522910      -0.187080109488238     
  0.230577030497858       0.117342366379930       0.598050918494123     
 -0.110242823362075      -0.359456136070476       0.233166772822887     
  0.415244750398479       -1.13927206009617      -0.153655803380992     
 -8.744785427605015E-002 -0.650348141269949      -0.561074566913332     
 -0.256416500994370      -0.409012405619120       0.115083085276135     
  3.040395745901386E-002   1.24747534769536      -0.390564443380834     
  9.146988609376226E-002 -0.480515192192771        1.43493352666860     
   2.00189472000065       0.998631045720549       0.359068031403775     
  0.847986208828081      -0.178039464737213       -1.06928782210114     
  0.647473573790172       -2.07756613288795        1.09059137579035     
  0.936201565612740       -1.34374012375873       0.632766859015478     
 -0.358026117687874       0.460657751464361       0.602298513937656     
   1.82799853082867       0.183709139861206      -0.694448920349935     
 -0.681543730182787      -5.915000266277427E-003 -9.434320456849159E-002
 -0.706069007352293       0.771412772184005      -0.834006901780121     
 -0.307776858553597       0.237108227379021       0.509999763882884     
  0.341974051750691       0.408590916644490      -9.368403390070779E-002
 -0.241391822089829       0.601641691125569       0.639217984816739     
 -0.215916909503859      -0.733200869370850       0.189070023137216     
  -3.22000583084710       -1.10295902067825      -0.329187778830380     
 -0.814845293373636      -0.719455096205325       6.296599119157044E-002
  -1.10078606985014       4.339686871086364E-002 -0.253433533076842     
   1.00837607865939       0.702859244254163       0.148654912770072     
 -0.479521850933132       0.204480045429954      -0.124411590298325     
 -0.642312054396867      -0.469768054544730        1.96641891503820     
  0.421793765587935      -0.230453337340933       0.412686845701305     
 -0.796357863722281       0.444670205356151       0.913116307180432     
  0.802315394190540       0.774300816041491      -0.866413004117295     
 -0.355179206905334      -0.372949202201159      -0.858535060172595     
 -0.583974231631621       3.060870589704324E-002 -0.741463310457025     
   1.33681617996624       0.846949147582267       -1.10698472235823     
   1.21596758779095       0.337747751852186       9.663933622418970E-002
  0.163401427318069       0.613645257791201      -0.530241508123435     
  0.609569366416325       0.171848957053133      -0.304996025434317     
 -0.602932775085167        1.31184294443088      -0.656544119295708     
 -0.386235717642747      -0.165180299322115      -0.777835457739120     
  0.375432249490652       0.713451537263145       5.202236652406231E-002
 -0.555006727779135       -1.33876717953130      -0.210996102002996     
 -0.308483931795236      -0.249757742302524       0.791554488237513     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -44.3162538786474       -8.05530569782101       -45.4612298617897     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   12.7508863264243      -0.725524022834661       -14.4218309377196     
**************************************************
     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
--------------------------------------------------
  2.021070816916062E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.00537828638218      -0.201382141752554       0.120493778571656     
 -1.594422105543695E-011   7.81506300634997       5.030003215541291E-002
  2.386375697626356E-012  2.273511032151444E-012   7.97052378159732     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.07097049134622        4.15974125095082        3.85593086962018     
   4.80320333665075        4.17571001998442        7.70334831672770     
  0.901166694379310       0.496328371664952        3.68626925365768     
   4.64560642422326       0.481463686750170        7.75538338701049     
   4.87797745181186       0.420187610322448        3.92736905228821     
  0.822935582075790       0.601567402277905        7.64396637486361     
   4.95801123143780        4.03091400185430        3.77210014246178     
  0.724309247857042        4.54620248044760        7.54477516811389     
   6.81379634171735        2.24535747351861        1.74030293127446     
   2.76764468999590        2.36409925244236        5.77832760055120     
   2.90698378394697        2.52748894128307        1.67881645341741     
   6.77855988504748        2.27121815478061        5.77120043823836     
   6.92633339918579        6.14867904212308        1.84915282207824     
   2.76627661145773        6.29828856007677        5.86668534654431     
   2.90766747677530        6.30635817685810        1.88814401000091     
   6.82660494591075        6.13540567615357        5.90027394302762     
   6.94552469346588        2.24461472019892        3.69983730619236     
   2.79354919049863        2.09839503515786        7.73531461452857     
   2.95687487057518        2.42265454169765        3.73514778348659     
   6.97451792972488        2.45180591860020        7.77754648569089     
   1.16094337413965        3.06937467651799        1.68950533283013     
   4.79070495027686        2.71613230423502        5.80106536926584     
   4.89918567001047        2.02340955562051        1.91400000971805     
  0.659663300802216        2.11978736343416        5.63600395727897     
   3.23609050529931        6.03584606947779        3.95693927534745     
   7.31038281059837        6.33079813065959        7.78275757908905     
   6.44056992706817        6.20684007386979        3.82306005213022     
   2.69098620104764        6.48652695511386        7.85093790478558     
   4.83833688873686        6.43365946649857        1.84400692417805     
  0.847327893077178        6.63860641432963        5.68740906760468     
  0.925683112330775        6.05099339609854        2.32376685067751     
   4.67387105085645        5.99632283965178        6.30632452592463     
   3.13695091218933        4.34388228995897        1.59656520292565     
   7.15106477507525        4.14723287337360        5.74994347141649     
   2.49819228124447       0.448200531407221        1.92341960656029     
   6.54442660822552       0.270643599902966        6.03374277779829     
   7.26579790462124       0.292234160789948        1.91754288747130     
   2.96819202364067       0.416502822583625        5.57883801577634     
   2.63296485031130        4.37069895723867        6.00859911904637     
   6.67079433605071        4.27525116164374        1.51686168699055     
==================================================
     Total energy (eV)
--------------------------------------------------
  -275.982356532091     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.485845399334983       0.613969610764091       8.798002820992812E-002
  0.237019380074393       0.379252995257059       0.539418749941962     
 -0.376475232687918      -0.316567697022858       0.350300540510189     
  0.492414439690573       -1.10738458035731      -1.124288442916973E-003
 -6.692797836729750E-002 -0.759234027453530      -0.492180217080653     
 -0.269694246006296      -0.322592633961135       0.196289859347681     
  1.297976552952633E-002   1.33822308622007      -0.352437549979088     
  0.211171056903858      -0.412298451166872        1.16116546069229     
   1.51714039501631       0.689952317514695       0.408191766653048     
  0.175253928666713       0.794807449299074      -0.680751815928190     
  0.152516000313115       -3.45442530080344        1.57413554763625     
  0.295123673809506       -1.18758035511685       0.515903982389365     
 -0.369415412454974       0.586114294222151       0.944531135079920     
   1.47963975894533      -0.243866730993094      -0.497057561445749     
 -0.825476933268435      -8.409913631073793E-002  0.182169493518926     
 -0.708501184242108       0.643736674740100       -1.09515879930550     
 -0.278239976916801       0.197737222587502       0.647220254377074     
  0.465397715183026       0.611185699984681      -8.346351914288214E-002
 -0.234455422555411       0.524293663958915       9.793092744960072E-002
 -0.515969268599723      -0.796770567823413      -0.240242839844713     
  -3.20449157404232       -1.11710958760736      -0.276935959787257     
  5.879962665228705E-002  -1.18776070385311       1.059703920316566E-002
 -0.354076326004240       7.535302856979625E-002 -0.708457395267478     
   1.90022160862476       0.165398056801505      -6.008870322269563E-002
 -0.636097539841221       0.179974390492035      -0.550054782550555     
 -0.693767289137924      -0.789082905098473        1.38908342375128     
  0.548817700825191      -0.335558742534057       0.988299022269444     
 -0.766713621971337       0.326358609361323       0.550081718541988     
  0.507893370280538       0.653550214152796       -1.03561260740123     
 -0.347067888885673      -0.300963640571587      -0.747283849730909     
 -0.238025886042863       0.396870330740738      -0.967200052666701     
   1.67887541966704       0.814107937714381      -0.700170594332894     
   1.49624232269808        2.04811785770022       2.265688178864375E-002
 -0.119839072021277        1.66500237348721      -0.362299958589581     
  0.774793976540075       8.165810725503997E-002 -0.371993710922282     
 -0.697532456875669       0.663618720728882      -0.631831728275913     
 -0.226204811355416       6.904601048907227E-002 -0.638159274622150     
  0.448084985458894      -7.814303746346435E-002  0.128777712121385     
 -0.662891291300840      -0.813066323714798      -1.956543598945628E-002
 -0.389394254995390      -0.210761078265431       0.732328961551081     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -47.5800374049403       -6.32103241168246       -46.9187976904381     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   14.4132207225616       -2.95455146755646       -15.1098136418103     
**************************************************
     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
--------------------------------------------------
  2.021070816916062E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.82292052951138      -0.188457063188120       7.039169873011758E-002
 -1.589326751461223E-011   7.80605788671736       0.204204642922069     
  2.364809962481790E-012  2.244046833691722E-012   7.87394742007326     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.670313520630419        4.44285583665539        3.70972529800221     
   4.71017830138198        4.44072756397306        7.91110891417759     
  0.908716052315744       0.477269794199920        3.75510099514643     
   4.67963595189107       0.345618134159820        7.76164144823570     
   4.75598493281953       0.208263678440605        3.69040050917976     
  0.730640608718135       0.464901780572064        7.67217022524608     
   4.70469572299416        4.36008320866729        3.83347815835957     
  0.687962501478846        4.40026435300183        7.90413115710654     
   6.63897271921348        2.26550830627893        1.99205118004980     
   2.76562473641291        2.50330860198063        5.85427692103751     
   2.79820764277274        2.31391534215855        1.89296164575892     
   6.71254058508556        2.37073294909933        5.93120813775252     
   6.65559474646424        6.30298577860078        2.09762840667703     
   2.75265720358934        6.35580592116780        5.85492720090166     
   2.68301126888901        6.25173519303084        1.86580906207575     
   6.71015576133727        6.26131869317564        5.89673953607744     
   6.96718634702569        2.29204222710841        3.99872496848897     
   3.04039527212822        2.42505938195417        7.83309347955787     
   2.51027442297451        2.38772387976662        3.91093041947132     
   6.34344021323877        2.33382746752381        7.81610566558000     
  0.591416969521003        2.71327815585519        1.70182816804892     
   4.78132386809958        2.60932487536914        5.41629644928912     
   4.64699857137277        1.86508549998566        2.10565532113836     
  0.867074569313766        2.26908447265527        6.00825414766251     
   2.75944548993808        6.18325188805798        3.91049575389106     
   6.59477291988565        6.14891502513550        8.05879058458487     
   6.67874133631571        6.39435198089315        4.03884916324790     
   2.74966047170057        6.37638399173961        7.86539486072386     
   4.63630044690579        6.19048821571214        2.29610885496340     
  0.793096040476193        6.58879796285923        5.83068569455519     
  0.748559032599933        6.17257711381062        2.01715956387886     
   4.83537896419128        6.14275407028579        6.13235280780297     
   2.66802145946549        4.26381414930916        1.87288483099277     
   6.72512664111886        4.39610472638362        6.00172397701258     
   2.45551033533156       0.416068691042393        1.75223663902131     
   6.65732005788411       0.436128199809682        5.90454979312820     
   7.07182242483784       0.459680479166275        1.94509655056278     
   3.07164887841542       0.390803973012021        5.64250630985505     
   2.65554843704783        4.42005069819721        5.93061775567033     
   6.71333170189434        4.19430837547872        2.18190133390447     
==================================================
     Total energy (eV)
--------------------------------------------------
  -276.232461690463     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.06781651848832      -0.511926203440562       0.948230865717592     
 -2.381688185577027E-002 -0.494581084532110      -0.275569304139302     
 -0.180846189433522       0.343708890539843       0.313168395499370     
  8.815231083220773E-002  0.217632164591905      -0.492932338137917     
 -0.344084040364626       0.430186987483411        1.76652047522579     
  0.183155256445881      -6.502566906201598E-002  0.216396355600914     
 -0.397312640946456      -0.374192841828075       0.514279070891777     
  0.187895309582161       0.388826621699272      -0.413719099860159     
  -1.95283354865078       0.859471859175351       0.143283688709800     
   1.65395325551209       -1.32325636065121      -0.878761170363511     
  -1.77178650694446       0.893521814295942       0.442068439566204     
 -0.888398495768054       0.204109953571053       -1.82495308656661     
  0.156433119951877       -1.11421802734560      -0.520046659756191     
  0.523318845784463       -1.39327356347804       0.641703107365269     
  0.297112081806478       0.197003460185768        2.82561316243215     
 -0.464082613219035        1.00493889206797        2.35734062719419     
  3.466575991921894E-002 -0.222857191093089      -0.890508594543667     
  0.135336685490323      -0.287434881469796      -0.844706582309009     
 -3.719205085139060E-002  0.378283603995427      -0.656019557293564     
 -2.665482218490241E-002  0.218872764989771        1.40036270467885     
   3.96554907430470      -0.389349581859373      -0.520035691002777     
 -0.359362178263366      -0.681015925682629        1.27959743687387     
  0.961647909026630        1.05613069145024      -0.426679886185894     
 -0.764527157929982       0.333423306646972       0.702030344586287     
 -0.231977509469567       0.202856275144599      -0.179614148678766     
  0.274185265943171       0.327276761168994       -1.15448776698921     
 -6.282958738076520E-002 -0.207698807723144      -0.472115655525627     
 -1.718605012208678E-002  6.615532898922387E-002  -1.01721042842575     
  0.747159997919847       0.730832460010617       -1.85752341834003     
   1.33789342563763       4.015483718736301E-002  0.344980931240898     
  0.275145113044008       0.256326383405105      -0.586694674655399     
  -2.20373212777017       0.246830906239095      -0.686044680005091     
  0.806297116963469       0.576581767752503      -2.957836308963203E-002
  0.781220076656394       -1.87042299588360      -0.169864596372312     
  0.118800484250104      -0.370576912666886      -9.612905049475816E-003
 -0.535988377493178      -0.529200269017911       0.309280998781334     
 -0.793949774217819       -2.58212409110372      -0.447325045204390     
 -8.632669443355726E-002   1.97586862765899       0.289382774369800     
 -0.427180584319683      -0.371338947227318       0.291396634674446     
  -2.03061962622563        1.84116950064726      -0.424848432403359     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   30.6113626433343        57.5534524551369        22.0807068520327     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   19.5285738300759       -33.8758147594709       -11.6572964515563     
**************************************************
     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
--------------------------------------------------
  2.010661513720557E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.80710718950408      -0.182464625656408       6.803146857971860E-002
 -1.589816930597264E-011   7.80602656093641       0.193342241430297     
  2.364290166242954E-012  2.243332291832388E-012   7.87292124672541     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.651699455235259        4.45688025176794        3.71047822902983     
   4.71220122888583        4.44941327983720        7.91243512941771     
  0.901266265447140       0.475465531506069        3.75923624087196     
   4.68449565665592       0.355504323344119        7.74820157988471     
   4.75028692698414       0.213953037842127        3.70093123702275     
  0.723282953493282       0.447521880365833        7.69604627281338     
   4.67362058989653        4.38162195747960        3.83495541856446     
  0.693367880800797        4.38901123268988        7.90598367644848     
   6.61679859852110        2.26937974776417        1.98311937005013     
   2.76327440678002        2.49630777087159        5.86258363948239     
   2.79426161619182        2.32924480118886        1.89233003137697     
   6.69710015975637        2.38147763903536        5.91304370232679     
   6.65551210578715        6.30382025057405        2.06954039173186     
   2.72495689471065        6.37092944303630        5.84527155010236     
   2.66213246985824        6.23106800253861        1.86077050354866     
   6.69303723481664        6.24744264163478        5.90793544261634     
   6.98810834245971        2.29794271730190        4.00494774711755     
   3.02737188516617        2.39328032870433        7.82232816880452     
   2.49896371243800        2.36892799460248        3.84819574862710     
   6.36200528416262        2.38341667628959        7.79992844564655     
  0.578481434123794        2.73105258581705        1.68600573373982     
   4.84791268565993        2.63072592556208        5.39325901960274     
   4.65559303977528        1.83551882315911        2.15440582081084     
  0.915386322941749        2.27219566221191        6.05295639647538     
   2.70735712301998        6.17383879195755        3.86722198972101     
   6.56849312860042        6.21976295912688        8.03885367228673     
   6.67840045573421        6.40081134617005        4.01877761540125     
   2.79556133042625        6.37358491061655        7.81167190795875     
   4.65023771533406        6.17103834876729        2.28958277817551     
  0.831061764565765        6.57673573946877        5.89167469637514     
  0.742775948516625        6.21433707574911        2.06973088452757     
   4.81755820695715        6.16687519186239        6.08819288954333     
   2.62319586237244        4.30688583940979        1.86973602526207     
   6.74462266873324        4.40294494969824        6.01270096764778     
   2.44194286886102       0.423511680319743        1.74818277487881     
   6.67253659475172       0.435926704414116        5.93899897099767     
   7.03866387561605       0.446033623200373        1.93355954282847     
   3.06428480278772       0.376512215907114        5.68543535928413     
   2.63420019740756        4.47059675927136        5.91874443470724     
   6.70600483617665        4.19849325241367        2.18409590430833     
==================================================
     Total energy (eV)
--------------------------------------------------
  -276.014250163647     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.15688561904335      -0.606472676993126        1.04050384497503     
 -9.146646503515686E-002 -0.396878967839929      -0.350358939908468     
 -0.243937231966804       0.294495423640223       0.255915979276546     
  5.475909738896080E-002  0.208592289300615      -0.312563831250785     
 -0.312559989621826       5.321283233779184E-002   1.82246517293426     
  0.282610319933324       0.139631106809785       0.168446782546091     
 -0.387785931585711      -0.374770092720048       0.484222348021290     
  0.191786844714468       0.387248036994551      -0.552432403443913     
  -1.64142057669575       0.644628716921575       0.234783203979421     
   2.08542194905605      -0.755214331913543       -1.41806807296930     
  -1.64986837659581       0.576232348775016       0.169145212118988     
 -4.841112303123640E-002 -5.511522238469010E-002  -1.48337812901144     
 -0.390797830544909       -1.11449253802094       7.405974104313337E-002
   1.11661560746850       -1.80802684490605       0.211524326402013     
  0.835106499491271        1.22316634321328        1.98548514832593     
  3.106490814523581E-002   1.78287184062228        1.57137136120215     
  0.121297324083190      -0.348084283998259       -1.12041325201846     
  0.388013946905508       8.763611219185992E-003 -0.508307491998778     
  8.390281988407761E-002  0.443959421377455       0.271209338917306     
 -0.271407377755924       0.120360005538171        1.63053887206533     
   4.13108361653684      -0.581401240127561      -0.432901983070760     
  -1.35705606237406      -0.787748407348061        1.30856606398059     
  0.515993142267978        1.42568555238195      -0.944017643194862     
  -1.54141049158917       0.294506708511296       0.534900978807090     
 -0.103761775234801       0.341837817584098       0.298240901352551     
  0.252262752185155       8.233025947036421E-003  -1.13891890970432     
 -7.038886766761766E-003 -0.283983484455673       5.048128171182453E-002
 -7.317133687975395E-002  8.457161244867548E-003  0.327168567618979     
  0.219842226215271       0.781826181329644       -1.90062890701286     
 -4.195902240441046E-002  0.196389538056820       0.172901027838952     
  0.395761168481906       0.122205930899091      -0.897681798284528     
  -1.84334543987415       2.983364287011665E-003 -0.630968623116029     
  0.850261563162243      -0.124305460582694      -0.175210985771401     
  0.718064019344221       -2.11817971761526      -0.166156518155271     
  0.240068998499072      -0.542624157850230       3.360028779095743E-003
 -0.541309529408821      -0.364390209378877       0.134379892419749     
 -0.706715108692260       -1.93755099278571      -0.386014631466190     
  2.799086377496220E-002   2.75177098094881       1.357769297295407E-002
 -0.285420039382530       -1.51184803643459       0.218509276889762     
  -2.14463792860084        1.89940052666437      -0.552932144325309     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   46.7472320889644        65.8884442193152        19.9096068107849     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   17.9927916870174       -35.7379714494404       -10.8204560092796     
**************************************************
     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
--------------------------------------------------
  2.010661513720557E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.85484839744506       1.347953066830611E-002  5.154501930023943E-002
 -1.680810212310990E-011   8.00410998011188      -0.285049082360899     
  2.677664408421219E-012  2.339910021360842E-012   8.05233290476988     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.813863079708019        4.62750420379582        3.81270015905045     
   4.70209396233651        4.47232924177123        7.72468869815032     
  0.787122265871835       0.480470053306375        4.00805973875740     
   4.76151769808959       0.655856879166549        7.92014843014758     
   4.81038734129403       0.686182784036879        4.05652683890766     
  0.824811274101760       0.488101435032785       0.167946773811642     
   4.27275996559342        4.51870097414695        3.76038153178221     
  0.932753897184464        4.48271491264941        7.75716322515004     
   6.66614475113040        2.54378269923016        1.93751498830671     
   2.77374541282988        2.52104227623652        5.84637465322285     
   2.86296378031253        2.64168552810002        1.90820930471015     
   6.73241478508478        2.56254486976826        5.88831555024996     
   6.67248724130560        6.52282529991421        1.75645336353762     
   2.74982509509074        6.55503943536269        5.80998988605211     
   2.71938506179338        6.64054486446159        1.73857784289627     
   6.69517048904216        6.52793978023248        5.66944616892327     
   7.04403167866147        2.44210089933224        3.97228253382247     
   3.03970079602085        2.42323846569293        7.88452111982100     
   2.56100222597514        2.73155726065011        3.94107269242019     
   6.42599095723737        2.57389763569482        7.92661769853242     
  0.678974904340593        2.72018953502718        1.44214476160702     
   4.72499712409561        2.90621204740388        5.65454881627820     
   4.74188533979375        2.39551878751756        2.22087559557344     
  0.802669190693984        2.11931911667352        5.95691421702515     
   2.61051500329948        6.33692829998961        3.88653719395096     
   6.38234435875791        6.41791784488377      -6.223482126864021E-002
   6.79908139159280        6.80985212214317        3.83637075345328     
   3.05685960006520        6.88849395614289        7.74602464408854     
   4.75448046744916        6.52921606112348        2.43946578226166     
  0.891296144036994        6.82084362577050        5.72177991052760     
  0.794688148945300        6.51335872662752        1.57583734332321     
   4.80881454343566        6.14920479640948        5.80705079839148     
   2.84111182371168        4.55212328681696        1.59598478762715     
   7.10407898223728        4.59989587637849        5.89599053147094     
   2.73636103348467       0.612115912564476        2.13966801389026     
   6.47730594557461       0.609763453651840        6.17165896413984     
   6.87266825340647       0.518673226286070        1.80679628317024     
   3.24743638327090       0.375213401972399        5.94321900507645     
   2.38335771707162        4.60001094381414        5.91361619890418     
   6.87520264679218        4.57357872811600        2.02194280098923     
==================================================
     Total energy (eV)
--------------------------------------------------
  -276.069544659862     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.617115905859737      -0.371322667113448      -0.269490528164614     
  0.178216351362334       0.326619163451467       3.953499102411617E-002
  0.442327388279717       0.243173110583332      -0.120529443324026     
  0.297405161403653      -0.386680588794957       0.535631651935836     
  4.691438262634972E-002 -0.576158483078807      -0.259462871469990     
  0.273005309487030       0.539890815126152      -0.924045027452864     
   1.51565938098139       0.608920134142707       0.419768670676113     
 -0.937703375453180      -0.153351378712868       0.942079907302947     
   1.01023497158786       0.730328735714725      -0.627089378140995     
 -0.302233576549868      -0.224738872873622        1.52998996929713     
  -2.61453820868199       -1.95437602489209       -1.10336290026744     
  4.896894378130894E-004  0.191375117823888       0.952693342642680     
 -0.752597399255347      -0.140552141422726        2.06110525141895     
   1.65362168056905      -0.152682151574519      -0.103221745288200     
   2.41416788098123      -0.646936342212576       0.892686522402806     
  9.882198637544247E-002  0.392950598481977        2.34671549325970     
 -0.456451293039782      -6.467090196966782E-002 -0.888014376358335     
 -0.224057923167127       0.312985465332774       0.181497870593870     
 -0.385675613951956      -6.239545880690663E-002  -1.30278546771472     
 -0.173207616533154       0.617097164840341       6.667800064867113E-002
   1.60957440306756      -0.684259123867577       0.600089237289512     
  0.661529651038408      -0.213966093515641       5.352971820261505E-002
  0.716113558382130       0.411356562540716       5.806961831530749E-002
  0.473536332336123       0.176319373255547       0.768727841411100     
 -0.345583756373482       0.304100692696617       -1.55027049038106     
 -1.831365804448868E-002 -0.147736003067899       -1.62717012216976     
  0.626502725559662       2.045669803735194E-002 -0.992902227038082     
 -0.924238610830528       -1.00547762300501        1.23605554738282     
 -0.169940880251056       0.482333786289153       -2.16553286289940     
  -1.72354494108201       0.499389275605254       0.863709856447383     
 -0.148372196925676      -2.644292756743780E-002 -0.379031656375587     
 -0.431762773111826      -0.118695213949935      -0.503610799398900     
  0.149240543775908       0.977073567027976      -2.642133047068448E-002
 -0.171724726490941      -0.494877959761610      -0.296267536752047     
 -0.357521209437922       1.807875977030430E-002  0.226248362718412     
 -0.206174261091336      -0.882434972209244      -0.625408880737564     
 -0.655212584231581       0.214989949673931       0.646593126976594     
 -0.360274000486690        2.09039612845489      -0.839035642203891     
  0.829387627776992      -0.941685234497315       5.330891971149532E-002
  -1.02215067681975       8.926546718118113E-002  0.129711753685528     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -30.4249336902111       -64.6182616831532       -64.2162224380563     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.00097364436313        17.3280952832120       -4.78356953063608     
**************************************************
     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
--------------------------------------------------
  2.010661513720557E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.83407322118500       0.202233554369914      -5.109646128855300E-003
 -1.678978249595275E-011   7.83004484351629      -0.355678786010919     
  2.290899968262774E-012  2.321614240232513E-012   7.79517898898554     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.671176169088585        4.48197330582493        3.64872302305568     
   4.67965250348387        4.57459222647966        7.45211326672615     
  0.965552663391972       0.561992321611422        4.01677695707410     
   4.76911864660276       0.608454956312735       0.176668277659230     
   4.80239452950693       0.892234854303160        3.65626805688780     
   1.00936168098928       0.631838277354460       1.918436001786434E-002
   4.85840129989561        4.55683982383584        3.66445576166276     
  0.606927894745700        4.63508598289773        7.57150192837135     
   6.59649981803397        2.74838293288188        1.77855136839533     
   2.74613751865701        2.62328104600589        5.70094083038995     
   2.77560676076043        2.58964150950649        1.90276038513431     
   6.68971716464807        2.66766350035024        5.83314990249651     
   6.66960609811402        6.58740411211035        1.71026379487820     
   2.72200495189831        6.43494237077406        5.54511635902543     
   2.74012196159055        6.45501455406851        1.62345442675874     
   6.63800999180569        6.62321336471575        5.65523548983773     
   6.80461237847362        2.47644797037004        3.69807616725353     
   3.07602829884159        2.20143220298392      -4.441975774178895E-002
   2.55476604565333        2.67794867159716        3.77806753942285     
   6.53609969765022        3.06110723466409      -6.133028900664052E-002
  0.697017565006138        2.66473518890998        1.72091460743615     
   4.56605203455338        2.97378494233470        5.68885815389523     
   4.65402501414097        2.47220004024266        1.93025254280523     
  0.660600943674479        2.37928588546486        5.88636541919532     
   2.79346513927588        6.15028000466557        3.65905588767129     
   6.47320256233635        6.23527386923507      -0.210194889159536     
   6.90276577589834        6.89361545579912        3.65225435339008     
   3.09674680272486        6.77850935532437      -0.273306686880123     
   4.74882326405443        6.76048857672216        2.04354696938871     
  0.759912250525937        6.48568859384376        5.63389647386717     
  0.768951033753122        6.17119097113337        1.68965874770231     
   4.63744221978158        6.43561568256354        5.45327981615713     
   3.30446986472240        4.38378059480138        1.50694873071320     
   6.67009933676673        4.57653191232835        5.57203589651091     
   2.61325315085675       0.662489746082830        2.21205297285037     
   6.58719746368337       0.788314680968429        6.20054367985814     
   6.92158335114856       0.825397323892061        1.56989710655542     
   2.94457625505191       0.694662627928094        5.74572303117622     
   2.39745270645405        4.46104829011015        5.87447062695998     
   6.41863761568219        4.63168354427758        2.03123056820978     
==================================================
     Total energy (eV)
--------------------------------------------------
  -276.161742801774     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.181069937315763       5.114053476653473E-002  0.414503804469125     
 -0.293917469678819       0.614176728787614      -8.787704192482655E-002
 -0.728894514270523      -0.130386859458429      -0.319772127130835     
  0.529254678711469      -0.157283486218873      -0.810484239905313     
  6.001685139616401E-003 -0.848527685289318        2.14020677794762     
 -6.587664661179228E-002  0.212393414955424      -3.659464273055296E-002
  -1.43011665435959       0.688773843545373       0.870918430216183     
  0.446054242596606       -1.10654330613419      -9.296920642162460E-002
   1.53898870650327       -1.41012305471465       0.969662297455614     
 -0.908658645132466       -1.57624685094280        1.94638983582019     
  -1.25847732735860       6.787157291007140E-002  -2.76804948689532     
  -3.07942407418730       2.934574737403040E-002  -1.31437969929573     
 -0.486790278625096       0.934760265878044       0.348354301212271     
  0.879409316662564       0.790388278291670       0.481098859446506     
   1.63138822081521      -0.422381420196910        1.89160051621933     
 -0.839833766859963       0.203460684383911       -1.36573134029223     
 -0.197036578027388      -5.222302322685468E-003   1.76869619492756     
  -1.49251188607568        1.09639996848080      -0.396992847640858     
 -0.153127575160053       0.691634991772142        1.08574803571355     
  1.055548253269367E-002 -0.117320557718004       -1.31321938734294     
   1.52801229580180       0.880523405541337      -0.463982411977048     
   2.01764997324103      -0.531612621978879       -1.04731600357575     
   1.48955755450014      -0.601386226874060       0.522139877201953     
   3.30174634312664      -0.280169986808862       0.271040710496492     
  -1.11168500118343      -0.120530410329608       -1.10681481928563     
  3.562815939693279E-003  0.750814737557695       2.050378672238185E-002
 -0.288002882575704      -0.117014596334187       0.419095553002886     
  -1.39812505225905      -0.855537759652344       1.710583286171870E-002
 -0.505748656895127      -0.199077688521131       -1.18169331071163     
  0.130601454476930       0.471762509205441       0.762797002830508     
   1.08861106840936       1.128826670684948E-002 -0.643206682221194     
   1.41795239267470      -0.285976960534365       5.254214233982690E-002
  -1.98591750925850        2.29680374426141       0.705262348624612     
  0.500264817729598        1.08876361184280      -0.900969891453801     
 -0.268836684428501       -1.31381573868293      -0.148515330862451     
 -0.302795833943292      -0.931935938664596       3.422216982279893E-002
 -0.516051121470194       -1.61665947650526       0.324092641657925     
 -0.369157899045572       -1.22458245413513      -0.873822523755308     
  0.117236415170584        1.58092831605345       0.164086673552275     
  0.860707894543278        1.39726796026461      -0.349949414551351     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   54.0752448198860        28.7713022340391        43.8792456634792     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -18.4628870269685        32.1863225209995       -10.4203797738630     
**************************************************
     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
--------------------------------------------------
  2.010661513720557E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.83616218138948       0.207855490314170      -1.326305760871229E-002
 -1.681668834993822E-011   7.82880461626032      -0.343116328279528     
  2.253909818351381E-012  2.328331438157939E-012   7.78086143207301     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.660891205130870        4.49640726195730        3.66015455770767     
   4.68200080612962        4.59733648712880        7.45711559653274     
  0.962196288778282       0.559557687464219        4.00753250364220     
   4.78747149204767       0.610599780753392       0.172388169362581     
   4.80157058829463       0.876431636917297        3.67039792129366     
   1.00738788692234       0.626077680969968       2.699298986349806E-002
   4.87725632929264        4.58551927668897        3.66779172409210     
  0.596441744406089        4.63303061279662        7.55764379541301     
   6.60718899097257        2.73705447167027        1.76410529630980     
   2.75634635622524        2.61881939361245        5.69666862713430     
   2.77876747711318        2.61443152690445        1.90321692296771     
   6.67377996981618        2.68515028931227        5.79442914726714     
   6.68365328552157        6.58100668090965        1.69951698197109     
   2.71884976909804        6.44917707999675        5.53135598810715     
   2.73408694976655        6.44949216446117        1.62573288660656     
   6.63190972167244        6.62452584617947        5.64479563555098     
   6.78548494740315        2.48193046789904        3.73944085736874     
   3.07593260244683        2.24067805786885      -2.790562749899491E-002
   2.58108887762586        2.70405158676222        3.79886011362939     
   6.49600594604660        3.11657513222013      -6.695765841358299E-002
  0.671204706104439        2.63783523258315        1.70068522255677     
   4.58644128299070        2.98949077111807        5.69621322305769     
   4.61760695807817        2.40505341425503        1.96545383224621     
  0.717694209628506        2.37008726355771        5.84687332746414     
   2.80301679833530        6.13617399203926        3.70130707943714     
   6.45651771870680        6.30895155386124      -0.256087603013640     
   6.89966876324954        6.95381321614603        3.64229790353332     
   3.07775800131587        6.78727521726071      -0.257721733692972     
   4.78745962205378        6.68925461864988        2.10280397446902     
  0.765107130825967        6.50218496908875        5.68088825532648     
  0.775986853841121        6.17940339826841        1.73043479816583     
   4.64649443408356        6.41451039464504        5.46841549627725     
   3.32420608439603        4.38148511350087        1.49056278385213     
   6.65517989485842        4.59194514539829        5.54536168871366     
   2.58416398392798       0.633762235972640        2.20762750783415     
   6.66380763809146       0.822161621639208        6.23827582507682     
   6.94938419255566       0.806120516061299        1.57387396973823     
   2.93521567006179       0.630512059743395        5.72059457867742     
   2.36660416214824        4.47104688475953        5.88934860670905     
   6.44609516174050        4.65014815056426        2.02739233868594     
==================================================
     Total energy (eV)
--------------------------------------------------
  -276.369003525269     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.291475522557052      -0.106091397362947       0.448807806773764     
 -0.391621469047942       0.734166969934336      -0.351498891219914     
 -0.754278911639037       2.455465138113995E-002 -0.277051700720902     
  0.244399785658157      -4.616380682503358E-002 -0.762820034073247     
 -3.292303541703057E-002  -1.04364754116259        2.07574117747946     
  3.121797536239287E-002  0.317284528968800      -0.117405831346436     
  -1.45572632812992       0.430653502929511       0.654050760888688     
  0.400246373352284       -1.05053712847941      -3.001383356721293E-003
  0.630143151858028       -1.07745651173540        1.28225919234876     
 -0.909476323128031       -1.36962541504599        2.16107795456762     
  -1.79787957219825      -0.787482142896718       -2.30458755935056     
  -1.42250482793221      -0.168220650337354      -0.710769416390185     
 -0.477592723169341        1.31246020292901       0.352349083635638     
  0.930971978753489       0.423597494387052        1.28788775855229     
   1.92745427601930      -0.466603732579648        1.98161636507226     
 -0.432152483201398       0.734607776234862       -1.81036578090211     
 -0.145268541179386       2.382632034789827E-003  0.817889858690243     
  -1.34178724211989       0.677489106944863      -0.707308856304646     
 -0.208186218292177       0.604487862091604       0.313062140316700     
  0.306087468921271      -0.476855054815811      -0.985487928586866     
   2.03963577948899        1.03017351483367      -0.296681747898373     
   1.57948377555103      -0.667886078277375       -1.02093066389767     
   2.36541591233097      -0.184065667831199       0.273118193799312     
   1.65210076455949      -9.518195680788605E-002  0.383686161819267     
  -1.13545959638796      -0.224587318015092       -1.97060379309128     
  9.115270144785266E-002  0.329489933654814       0.996595591496748     
 -0.243560054108398      -0.345185491360636       0.530728715599358     
  -1.19385844605500      -0.775499659539145       2.455075688600778E-002
  -1.01169556719599       0.187369636138553       -1.34849747616121     
 -2.504980715206374E-002  0.351258022693841       0.552357710257153     
   1.06433215701101      -0.125553719005725      -0.830229222362176     
   1.14636884926995      -0.188550403579650       7.199117006978538E-003
  -2.00559049123300        2.34121033057933       0.998621653893028     
  0.647848703455313       0.967233537512607      -0.872563705754084     
 -0.134402656556827      -0.689269081494911      -8.077229110832571E-002
 -0.590874135992840      -0.963772314288766      -0.186032752995673     
 -0.711269692329738       -1.29812650020808       0.362116925838843     
 -0.196439754723729      -0.223010340184011      -0.698502938959380     
  0.429850375890764        1.19757826435467       8.802873837004363E-002
  0.839305829950310       0.709975868837830      -0.259338879806414     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   49.9485873747329        25.1169057151343        50.0648489565507     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -18.0695406219414        27.8150730042459       -11.1653258314905     
**************************************************
     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
--------------------------------------------------
  2.010661513720557E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.99380737739267       0.214290653043996      -0.175807483544058     
 -1.691095104609758E-011   7.91293255506616      -2.204236444265328E-002
  2.273621646076123E-012  2.216575404184559E-012   7.74462673203245     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.776927020093736        4.63150058142770        3.92127699317922     
   4.64003649208678        4.95983218154212      -7.090619321402422E-002
  0.877693778616070       0.530722035473268        3.96903189174060     
   5.00601772339502       0.686219699077997      -2.585325655135867E-002
   4.90461611206106       0.526202375440972        4.09212473814124     
  0.930437901809222       0.627334235287801       0.134888299596155     
   4.85835653208308        4.87183374417706        3.83889676148937     
  0.587405126930390        4.55459090747973        7.65184241629189     
   6.92634488523347        2.68360003513465        1.79134558582062     
   2.85632658258294        2.66086803824111        5.78735094643465     
   2.86495238603112        2.63259878701687        1.90500874789810     
   6.83046961493185        2.75569931452644        5.63640002416561     
   6.88271360854020        6.69911351917718        1.84293647545923     
   2.74644880976877        6.55155938376476        5.83788790609006     
   2.87822136079269        6.54350302118069        1.97492304877079     
   6.85899138957078        6.82581209454478        5.68348036180361     
   7.15121739246383        2.37897956632681        3.82988994794645     
   3.07874433265533        2.26269020326100      -4.514795727253635E-002
   2.70337564658639        3.06770807087763        3.84675574642688     
   6.63528564097431        2.91104935811239        7.58199528292301     
  0.805533520478101        2.79322622450437        1.68473394721795     
   4.84411051997253        2.78787193853002        5.33871734290954     
   4.79767020863825        2.60496247464074        1.74465522941599     
  0.795766870935131        2.35764942577899        6.00343480657967     
   2.51182524923673        6.39520611854795        3.92424775049705     
   6.62806225045019        6.32413104267798        7.52004697135757     
   6.92512837867852        6.87519233819706        3.72712088349575     
   2.98401596622276        6.94088183172324       5.108612887438544E-002
   4.92299095642305        6.90677173857179        1.88767884590281     
  0.785006966198210        6.75501607305809        5.84319401052687     
  0.836713398785894        6.45107774090230        1.63803220706559     
   4.78600089133854        6.67266281861985        5.54869108559615     
   3.04595238461974        4.69876646678563        1.56662874277746     
   6.93710978181401        4.72602887721270        5.44019732487854     
   2.72323308258412       0.747672649432529        2.16502724486262     
   6.40231437056226       0.792731594617558        5.77236929178055     
   7.11764936550727       0.685199792005279        1.54137616294458     
   2.90916170062048       0.666087725177974        5.44817858923827     
   2.85953503001483        4.55508855518434        6.14467362810976     
   6.76814502037580        4.73332287578936        2.08762074928101     
==================================================
     Total energy (eV)
--------------------------------------------------
  -276.861603159898     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.207135679611220      -0.453772274625781      -0.498481566298536     
   1.58167031718046       -1.20232294674065      -0.110564942396219     
  0.536310622377115       0.128644636765135      -0.326947381489330     
 -0.832958823697778       0.341930479356549       0.576602641766489     
  -1.20723521021300        1.63352395670895       -2.64360880984348     
  0.747164655372295       9.445702223537902E-002 -0.379541186649569     
 -4.507139243058756E-002 -0.992288120730054      -0.299943434303784     
  0.426950227224390      -0.209930771232917       0.408978096429979     
  -1.95140135620996       0.731203074125516       0.590525073450589     
  0.266488293470053       -1.25557938787810      -0.410268347626296     
  0.371359429556934       0.724118343948839      -6.887213318577852E-002
 -0.921179453275875       7.049545924669888E-002   1.15960710710907     
 -0.111649727277776      -0.693793201783053       -1.73451966879095     
   1.05553563273731        1.45672844132461       0.248784012498037     
 -0.770840926605320        2.11198092837595      -0.792818452130127     
  -1.21798892301872       -2.33480106162768      -7.924618171686054E-002
 -0.437940378110114       0.559973151359064       -2.49456941470088     
 -0.668330030038417       0.267504434143421      -0.180389565530059     
 -0.258669888423874      -0.177680368610536      -0.588633791332135     
  1.303620233536155E-002  0.197166299674524       0.145172251913004     
   1.12616469881636      -0.110320051593143       0.195545008718912     
 -0.190206811386089       0.346372793577931       0.360059004665297     
   1.19561667157121      -0.117426990211098        1.09545393979445     
  0.825358443303769       0.354568792042098       0.228120831556561     
  0.519987215939072      -0.570515153517280       -1.10459120029964     
  0.462871200953041       0.987850147449253        1.49138892879530     
  0.427597019990371       0.397725325523642       0.405845929352420     
  5.291347885500766E-002 -9.613660024031298E-002 -0.691350386923280     
 -0.715530579401191      -0.475015381101461       0.611700185901944     
  0.432235499402981      -9.878796576767569E-002  0.816872966500441     
  0.641010358260709      -0.505360002268366       0.569885141039155     
 -0.246738244490728       -1.19763395354265       0.653828290974499     
 -0.688345542111635       -1.31116318196152       0.923253610380936     
  0.317842986047468       0.214223833802784      -0.225084053053421     
 -0.435875331502283      -0.795784415391477       0.564609983581895     
   1.91674153710480       0.345635986312411        1.21496078789105     
 -0.462613479733273        1.15517818645379       9.993427778170463E-002
 -0.325752175088480       0.270274849145713       0.398716325840372     
  -1.10649688353006       0.792224523478024      -0.200091817142203     
 -0.113174784197735      -0.579450196871632       7.329901513540169E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -25.2645071881559       -24.8322749319068        28.7348950262078     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -23.8110331299703       -1.73974313219990        10.9969887527328     
**************************************************
     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
--------------------------------------------------
  1.994835328197159E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.00648065034380       0.215368497972773      -0.185402678628904     
 -1.692187846569259E-011   7.91982880782299       9.995383043732802E-003
  2.277554007123001E-012  2.221972456299019E-012   7.75216107089024     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.799021496055266        4.62764029527341        3.93506351755148     
   4.64522890243110        4.97216659965226      -4.406545348485016E-002
  0.871530207059666       0.535108540445429        3.97336714239157     
   5.01180469533730       0.702984961109487      -3.419218782426977E-002
   4.90766616090121       0.514691988237337        4.11292435612733     
  0.927699310854533       0.628892007663712       0.140530815502918     
   4.84153756134466        4.86767340992312        3.85603847897548     
  0.593778230437843        4.54767792832530        7.67995163603266     
   6.94154990647341        2.71079830498989        1.80173495261517     
   2.85459301350690        2.67248221974739        5.77868510061159     
   2.87985475666616        2.61833295132924        1.92309262887785     
   6.84731340392040        2.75595231721385        5.64854192813314     
   6.88543309282808        6.69698655698840        1.85662200407826     
   2.75253588233485        6.56269403302861        5.88695670195746     
   2.87038679288232        6.57207225040966        1.99572548259448     
   6.87965726976637        6.82451086088885        5.71798738434649     
   7.20194591760947        2.38046641879395        3.84882193844305     
   3.09589311205628        2.20573583139312      -6.458028829103876E-002
   2.66990029301413        3.06148365683958        3.87776252208835     
   6.63731620060996        2.88896414802191        7.58507966191350     
  0.825464374966218        2.76265208608357        1.73441495229929     
   4.89112051580053        2.81603090813279        5.33089027812467     
   4.82065270594077        2.65563759137210        1.75211781912393     
  0.868482187762290        2.37686488280557        6.05233513648258     
   2.55017873305008        6.44631404517885        3.89385483007282     
   6.69247758483287        6.32733969446760        7.56291691338695     
   6.95552870508173        6.86241366811029        3.77942174771696     
   3.02813260215745        6.97321858889804       5.872687711603723E-002
   4.94282219444207        6.95362015122080        1.92711899540943     
  0.798062726645176        6.77525583462645        5.85113894208306     
  0.872219040293258        6.50174971329888        1.66143117997415     
   4.81579068288776        6.71054750475013        5.56395080417290     
   3.05312317540468        4.74435284984716        1.56420239396449     
   6.90671473845972        4.74951558527694        5.48949071646026     
   2.72750507154156       0.735482404721358        2.20009778871083     
   6.38452260663391       0.780927640561575        5.73796137950449     
   7.14872150840442       0.664492329785351        1.49011560215758     
   2.84951020097012       0.631557688544739        5.51497691672329     
   2.86966780313981        4.59713354798480        6.17691457808384     
   6.71207707441238        4.75164232906682        2.12623888585405     
==================================================
     Total energy (eV)
--------------------------------------------------
  -276.435612026602     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.463158978843821      -0.207313563941805      -0.345660071433714     
   1.82524810612078       -1.15987763626905      -0.239653395234783     
  0.638574175848649      -1.398717531340905E-002 -0.358478354981568     
 -0.628313193186720       0.304494454098122       0.568561788125228     
  -1.64754063981943        1.81319453910840       -3.07096413694406     
  0.948423484163843       0.155498861505609      -0.562879016200876     
  2.737569510975150E-002 -0.813488027309562      -0.192017066946152     
  0.525470019919149      -0.266354992474575       0.401641919425875     
  -1.91226479068603       8.630638893779287E-002  0.531051922948906     
  0.464672921936751       -1.51263095842939       0.595286726711232     
  0.367738003782362       0.731461639599427      -0.540470860496185     
 -0.615619256989137       0.161245299767619        1.01427698946691     
  0.236443380764628      -0.258851750199699       -1.21069650744707     
   1.01988089921982        1.69946250991534      -0.680708082459049     
 -0.319466332009922        2.28253055015319       -1.31379920713521     
  -1.23778139800129       -2.22929039924036      -4.620579095099443E-002
 -0.559468185563733       0.854907481189599       -2.40588533784780     
 -0.666114468209887       0.790689750176560       7.697788752785166E-002
  3.979179907193464E-002 -0.169636170018286      -0.731831640635445     
  0.172919816482693       0.269036099423275       0.213573992656138     
  0.869188600059845       0.181175978492030       2.737450145125311E-002
 -0.534705430344736       0.201869244972599       0.316811246773676     
  0.951196614623210      -0.193287601691075        1.06428447144929     
 -0.153890885298928       0.551471963345044       6.132582149964544E-002
  0.347930701512895      -0.869833141355312       0.230912780279967     
  0.168077630012671       0.924725382809986        1.36287079156473     
  0.336373728097222       0.465278240315990      -0.267452536458640     
 -5.864492688714398E-002 -0.223259901143716      -0.331022713763464     
 -0.884890325163042      -0.583739081946078       0.544347952744670     
  0.385369784331748      -0.282450858900070       0.894477904392041     
  0.323186029960294      -0.857977664129261       0.550237424853726     
 -0.468930092357759       -1.62941072465941        1.02712214916684     
 -0.822021415009074       -1.72063387424538        1.10391420772684     
  0.625749433923520      -9.241190946663465E-002 -0.378036518360249     
 -0.308551379177969      -0.515125274251627       0.431055504716830     
   2.37837729436766       0.569884246220150        1.66253039957757     
 -0.760861713162033        1.45592793189944       0.498166390848414     
  0.155818169476047       0.564523249178319      -9.895191846750830E-002
  -1.04012619195908       0.285910112814516      -0.322312107222586     
  0.273165787114660      -0.755135697440504      -7.939241482943575E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -29.3097700499759       -24.2735445665488        21.6507531179009     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -25.0340228385066       -6.93924095113046        13.0827087983708     
**************************************************
     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
--------------------------------------------------
  1.994835328197159E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.01928860451585       0.215378352276008      -0.194310959564154     
 -1.692448265648452E-011   7.92507010202226       4.264064953900566E-002
  2.279728291708185E-012  2.220446534752778E-012   7.76102244378353     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.819213371728211        4.62282998989577        3.94868489229197     
   4.65626967368845        4.98016736244981      -1.665208050600550E-002
  0.865681468145746       0.538664951637734        3.97806507561709     
   5.01291652641096       0.719812994819866      -3.906629430830645E-002
   4.90639688035018       0.507567452129004        4.12633340605828     
  0.927029165580816       0.630230078233684       0.145678915010537     
   4.82450181662872        4.86108451703686        3.87498793171071     
  0.601235633022115        4.53769524912027        7.71044919842781     
   6.95134446882075        2.73849455209871        1.81494202006245     
   2.85455360488559        2.68096478261205        5.77356614397888     
   2.89554346816465        2.60475929106312        1.94025988308511     
   6.86315059539797        2.75440352793322        5.66258284809187     
   6.88924578219875        6.69249136749539        1.86978644640364     
   2.76342213928963        6.57564281058581        5.93787675834915     
   2.85921955765030        6.60510621664250        2.01599500788888     
   6.89617027514198        6.81546184483988        5.75386681029523     
   7.24556823109752        2.38963730128856        3.83058376346590     
   3.10110536737779        2.16269677490997        7.67737722360700     
   2.63608290929535        3.05146559219424        3.89793602110657     
   6.63810570302774        2.87031146638353        7.59731192670230     
  0.858168256059572        2.73151377996773        1.78356711750283     
   4.93552067383153        2.84364110298777        5.33000902707381     
   4.85207799595809        2.70357996362493        1.77650697511923     
  0.937597261745211        2.40475300167913        6.10236272158773     
   2.58859167669120        6.48155141627525        3.86931967568790     
   6.75190826336575        6.34361580557111      -0.128518650914418     
   6.99336446380013        6.85586917075229        3.82872857183209     
   3.06799194079025        7.00367532604804       6.294460573934089E-002
   4.95069097327522        6.98933020268782        1.97721984684100     
  0.810383083902330        6.79261407777419        5.87582637995695     
  0.914306230283398        6.53789576317482        1.69515921613368     
   4.83796805892191        6.72382053573414        5.59538854747566     
   3.04941719378896        4.76888411498197        1.58207125458224     
   6.88453488585607        4.76776514668841        5.53098742711230     
   2.72610393489785       0.711676355257547        2.23862456724761     
   6.40422348370449       0.778795744568622        5.73114626181069     
   7.17151808821408       0.666286620652013        1.44823090120715     
   2.79381316065702       0.609259318511560        5.57917840038301     
   2.86743766316881        4.64128156593576        6.20633976039564     
   6.65719555537416        4.75345289447904        2.17062502550758     
==================================================
     Total energy (eV)
--------------------------------------------------
  -276.137143638065     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.687767755727668      -1.578293656515105E-002 -0.262258314187203     
   1.88536732242420       -1.12423819938768      -0.222405475394661     
  0.635377472961413      -0.131028849067078      -0.373924849894554     
 -0.342346214562609       0.250249291586190       0.568071371700749     
  -1.62134448701439        1.85318034804215       -3.07311310946278     
   1.02648558391320       0.222826057103396      -0.724256377627172     
  8.428466535472620E-002 -0.642484433884644      -0.150945234779789     
  0.576966668778330      -0.278139599187819       0.392645229066150     
  -1.60576828407092      -0.368920768826521       0.400701536078915     
  0.795743826836012       -1.57470379042289        1.33225028074635     
  0.410722931105640       0.803444990936043      -0.859169344079389     
 -0.260387983452339       0.203812942465848       0.524543075364780     
  0.436801736594058       0.227111707132828      -0.618260789933115     
  0.976320641015393        1.88485170219687       -1.24527043243780     
  0.205245807873606        1.99874814036138       -1.88267249833317     
  -1.13311487989816       -2.02842342638060       0.124244332417104     
 -0.741104864519661        1.10208587222360       -1.63910144761524     
 -0.534477521051014        1.13075839517512       0.481097946752540     
  0.363220194186977      -0.180811003370696      -0.842731909319306     
  0.317682099718330       0.377394440458604       0.196746151243773     
  0.437086682982241       0.400750064802220      -0.171908365230167     
 -0.781620039711656       2.144204272485321E-002  0.273206661132357     
  0.474619707175372      -0.322038458300280       0.986465699975846     
  -1.22097551785649       0.671907959660976      -8.960722339208947E-002
  0.197071450084552       -1.09026604255933        1.44085836812266     
 -9.014902788570273E-002  0.741084570122087       0.776410673712306     
  0.213122285624617       0.504555367048944      -0.668450788507008     
 -0.115678553152262      -0.401152901917998       9.052928310535226E-002
 -0.880310764503499      -0.619505658114343       0.446291837896676     
  0.139312468280296      -0.414813211872277       0.879952507880151     
 -0.162962298654404       -1.03747320520641       0.422422363137880     
 -0.512783433960681       -1.73299214403911        1.18979818488385     
 -0.801396515960267       -1.63657478374794        1.10063365691569     
  0.802558974827807      -0.288768899224253      -0.370255488040861     
 -0.138476845068342      -0.181129199428373       0.268529219646132     
   2.39253052088394       0.598623955021720        1.65847378127944     
 -0.979954337474657        1.17082938835710       0.859836108743040     
  0.494969828735042       0.681705613728554      -0.542476612306414     
 -0.915281047685742      -0.225584318741882      -0.400162237858652     
  0.659805003607015      -0.554975238288947      -0.277571034055229     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -31.1786740993453       -28.2773943731068        16.2197241423033     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -25.1893809637736       -11.1513646403424        15.0675049631788     
**************************************************
     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
--------------------------------------------------
  1.994835328197159E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.03072270808580       0.213577955062340      -0.202291912359917     
 -1.692201826052165E-011   7.92932684563976       7.449976337429255E-002
  2.281825300683132E-012  2.226745858111548E-012   7.76963536386004     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.836701620700787        4.61802487026464        3.96056346872638     
   4.67331401260132        4.98286583966920       9.400895283244360E-003
  0.860508672573910       0.542205420634735        3.98209176073672     
   5.00957645651716       0.736674391917374      -4.059088187539581E-002
   4.90235639483504       0.503578099322358        4.13063278490274     
  0.929468991745932       0.631259783334168       0.149736971190002     
   4.80649762030742        4.85131967935112        3.89175935544909     
  0.611027437652958        4.52824198525944        7.74080311815320     
   6.95639563485846        2.76291049328361        1.83009995876966     
   2.85464544251607        2.68482699012577        5.77112922868745     
   2.91243869416464        2.59219111959467        1.95620948693218     
   6.87662520446679        2.75139090371403        5.67817414584888     
   6.89394793651024        6.68664331479179        1.88158499806264     
   2.77794298409124        6.59261194031375        5.98704435099828     
   2.84699970321464        6.63997985253318        2.03251997506952     
   6.90734723067372        6.79958544795106        5.79050155090982     
   7.27507161067758        2.40814558703778        3.78593847277620     
   3.09855825463212        2.13408733413587        7.67331995962873     
   2.61080843898759        3.04018062067711        3.90466560308639     
   6.63983196544280        2.85844864945049        7.61621178966654     
  0.896475218645574        2.70014445798726        1.82896556645480     
   4.97041459363710        2.86805918435872        5.33448692632933     
   4.88958529991094        2.74219755318720        1.81743085753236     
  0.989564191258098        2.44176841802084        6.15080386861719     
   2.62860975191601        6.50102517637076        3.87014853291203     
   6.80771864288633        6.36789568222399      -5.048875573952734E-002
   7.03460091852990        6.85733910249042        3.86474631426494     
   3.10373839258130        7.03098155866780       6.896567745818796E-002
   4.94715748288441        7.01123304406855        2.03594149566345     
  0.818836140599046        6.80011109282286        5.91702168188578     
  0.956604712224318        6.55726998277056        1.73980143647954     
   4.85274454089179        6.71497806464060        5.64082368036356     
   3.03312974132975        4.77117768520937        1.61732691002948     
   6.87235595478242        4.77977307635285        5.56974824387691     
   2.72448221456295       0.683129575452222        2.27733643180051     
   6.45828327437324       0.785483203461450        5.74722422017519     
   7.18047685179096       0.691405897156356        1.41978431177112     
   2.74328699254268       0.602354753823089        5.63394205874883     
   2.85263495436848        4.67605679237967        6.22698516630120     
   6.61224396324829        4.74228600076918        2.21179482065430     
==================================================
     Total energy (eV)
--------------------------------------------------
  -276.054528546978     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.838143744967772       0.149066994624219      -0.199045596800079     
   1.70420199577331       -1.10650087792053      -0.105443693830936     
  0.527607735655445      -0.216173624999234      -0.351051770778310     
  1.490019060703508E-002  0.204078429848403       0.533207566419278     
  -1.23178136041675        1.72252128594273       -2.60761185821862     
  0.952861130396975       0.278057181605492      -0.810397552511029     
  8.718065336432522E-002 -0.469663172891573      -0.155892018959257     
  0.610615442785867      -0.274178190667895       0.381165266035204     
  -1.30615835262888      -0.715719036867658       0.141811505538657     
   1.18487660962988       -1.44316592120174        1.71084103337630     
  0.418916764059982        1.00112469285448       -1.06756591578378     
 -5.074563733969320E-003  0.298704224258115      -1.104565392260884E-002
  0.403382820178286       0.832551782432461       0.280004427794905     
  0.788563716606614        1.85751738434535       -1.62643554069152     
  0.941591105775874        1.21687250422989       -1.97003965613619     
 -0.856323614794137       -1.69232134457224       0.246508174259376     
 -0.820226818314827        1.17805213119756      -0.566386933947300     
 -0.355612876761361        1.32497604467664       0.799338133890964     
  0.632698720601877      -0.254555581521113      -0.697496904548246     
  0.406233686104652       0.512750635801888       0.129673834921057     
  0.167941614902746       0.552935514345537      -0.387485209711874     
  -1.02149993367151      -0.203050978050515       0.257072608792228     
 -0.184606077733509      -0.499925610576737       0.895180527450320     
  -2.04196785669715       0.691745907829373      -0.219622166885372     
  8.381331864325006E-002  -1.19431375069595        2.06365569065350     
 -0.322995607514589       0.430844693829220      -0.134219950456505     
  8.497330211339957E-002  0.491808246357848      -0.874216983542036     
 -0.149921008765561      -0.557017547891457       0.556543473965721     
 -0.521556440639779      -0.630936107014101       0.260951002216385     
 -6.359332818944811E-002 -0.514073564514420       0.835655466890435     
  -1.02487142129612       -1.04879747295914       0.262613748194690     
 -0.468924670324334       -1.48133908395790        1.11073094076497     
 -0.632212919959393       -1.17823014086531       0.884107059202145     
  0.889506575682079      -0.385522997922479      -0.281443828649282     
  4.932626537419139E-002  0.170917167058098       7.788881657284591E-002
   1.94357398995700       0.407232118747101        1.29483659466345     
  -1.04999483509210       0.763640411292964        1.08134013730824     
  0.736257071162831       0.779871635332898      -0.907859692620763     
 -0.720717382675427      -0.654789148935362      -0.372254226161716     
  0.988879911135993      -0.345921346169967      -0.463001699855976     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -36.2463633874139       -32.9552956872292        9.93260655423875     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -24.6922142844704       -14.7695754932835        17.5482806278231     
**************************************************
     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
--------------------------------------------------
  1.994835328197159E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.80174112637112      -9.020629156350335E-002  2.138650490802244E-002
 -1.778074804395591E-011   7.86597735883740      -9.724505637695671E-002
  1.807434998254151E-012  1.766654710461931E-012   7.90328950801383     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.941786779389809        4.70035607488605        4.18320028324819     
   4.72949202355482        4.59711384335568       0.227846047249557     
  0.900418225455259       0.819480720276135        4.38380973196149     
   4.95219302635672       0.740095651155826       0.206353807629663     
   4.71200363629911       0.921852914119625        4.43420594918456     
  0.973294708183662       0.666036611251293       0.490971812131052     
   4.95879900043115        4.92970334350599        4.28824785775047     
  0.924485106464352        4.81745107733884       0.317060788481407     
   6.64843444836779        2.73763771142003        2.35014766435754     
   2.82091490753553        2.54151683302649        6.18313367169073     
   2.83581341083240        2.58919397823180        2.22856702873952     
   6.79360617032084        2.74428609012498        6.28515359630746     
   6.77263217398568        6.76759916069275        2.26535971175302     
   2.97090661774560        6.60009135130794        6.16158109812680     
   2.96100953332713        6.62364440446357        2.18511013862858     
   6.74665607864625        6.57344266859397        6.20146157414452     
   6.98866691557597        2.91604986090978        4.33188109834597     
   3.04211272207473        2.72133214766792       0.320879036811277     
   2.61949371771565        2.56937564286407        4.21436125221532     
   6.62610681452275        2.47810259865122       0.278336259210449     
  0.924626202453902        2.35008195295310        2.10801183805888     
   4.86396189985725        3.23126179232755        5.98096382272929     
   4.72366443481213        3.18532015490094        2.42416842877948     
  0.958042841087738        2.29714058511160        6.51739028632748     
   3.44503461210594        6.69510540423700        4.18741306236137     
   7.08420650084774        6.72169163307699       0.195384954777751     
   6.47733437903934        6.88226534873294        4.34019398327049     
   2.83470755719027        6.41418972555925       0.160886200366929     
   4.85468240679413        6.47375697957725        1.75264849517796     
   1.02775403844549        6.80422251825754        5.99638011118726     
   1.04043149987723        6.91416507519882        2.35485040857802     
   4.85506334334313        6.50438233969821        6.27703468593121     
   2.68416221002248        4.77593237729275        2.19040300635003     
   7.11494506831497        4.63510563923282        6.19594901881915     
   3.46262079637104       0.669426458317737        2.23896431537545     
   6.51962223360926       0.709011031340555        5.97451064711389     
   6.61074170930205       0.875344385188818        2.32102966951059     
   3.19612150799939       0.657154144207268        6.22145152418294     
   2.63201084196279        4.64474241268836        6.33606695845124     
   6.97366676287553        4.66710153633009        2.15029623249652     
==================================================
     Total energy (eV)
--------------------------------------------------
  -276.203399452588     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.431363410074211       0.323663098359624       1.946101538514832E-002
 -2.136437670336307E-002 -0.184112315328167       0.102965278072827     
 -0.917141696501569      -0.317944392961487      -0.184505679973283     
 -0.236185933364377      -0.584811485347629       0.433163891660055     
   1.03650461313633       0.116757468386165       -1.43246421783690     
  0.125811655183891      -2.006007818364456E-002 -0.991015194020026     
  0.114985963787516       -1.22665311678651      -0.903685661722416     
  5.975153663924732E-002 -0.530235128545251      -0.232095744674882     
   1.25831977646917       0.812884922011184      -0.621715211661080     
   1.03734740884771        3.50212495522342        1.33873385153360     
   1.21061712793404        1.03415149998446       0.725370715389102     
 -0.107693959597266       -1.70676541907993      -0.958848701382667     
 -0.246234821931885       -1.57594258709578      -0.331017384529160     
  -1.60472012600733      -0.729936782085011      -0.605795759286074     
   1.36130572684743       0.995151838029070       0.123757035590702     
   2.05310155205935        1.45313737542152      -0.119609807975638     
  5.367110256231339E-002 -0.510710237301634      -0.868417222222679     
  0.242280903685895      -0.539771731806753       -1.07958202965755     
 -0.108194828657678       0.187773878320145       0.306965076864052     
 -0.275353153343373       0.760501959927301       0.715681345474957     
 -0.184785140070211       0.829029967963527       0.594718079177792     
 -0.375098382791091       -1.54876176658813       0.593272509459965     
  0.473490070485194      -0.723256653890305       0.199395805262218     
 -0.844373260629200       0.309791777478936      -0.375702144601088     
  -1.82266722967438       3.764280693670199E-002 -0.837761821429583     
 -0.369018944490394      -3.865179681362849E-002   1.12281927456687     
  0.750752941126964       -1.32443553964350       -3.01778475682540     
 -0.609582805143108        1.04326124602277        1.30160020385231     
   1.00406792634605       9.233585167279135E-002  0.833751617171925     
 -0.585841090250186       0.360775122360657      -0.586376301189074     
  -1.00880225089383       0.367199881317901       0.707371323787191     
  0.375421226626341      -0.759900195342652        1.25151574645125     
 -0.747618028690650       -2.15288598441558       0.511077905207027     
  8.723950003028000E-002  0.798065439744166       0.528070069147539     
  -1.25721808047688        1.38705627688107      -0.242234206596555     
  0.326806476894505        1.39423743395777        1.62792831125192     
 -0.677678075611392       -1.69633865968288       0.379760074396520     
 -0.170655006429314       0.467735362476295       0.673232783675788     
 -6.744358849449736E-002 -0.919995388069510       -1.10002605524778     
  0.235101645457791       0.812193760176716       0.393405600886395     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   14.6970271840696        13.5315074303651        1.61109632242590     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   18.1282531947517        14.6465896327488       -4.36906026774859     
**************************************************
     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
--------------------------------------------------
  1.994835328197159E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.81493076453562      -8.852088524994753E-002  4.709356932040770E-002
 -1.779197160561457E-011   7.87214750723542      -9.824581680208649E-002
  1.810925806556499E-012  1.769162496452994E-012   7.90192916043290     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.960084560584415        4.71592618348012        4.18122684254593     
   4.72756873873792        4.60001501879428       0.255641099937392     
  0.886015492997800       0.817741060443526        4.37889616476332     
   4.95218707378393       0.747765799896210       0.236193305046705     
   4.73368162482449       0.929519807807182        4.43715886594657     
  0.993992106725194       0.659578558884877       0.499107895718462     
   4.97273140246906        4.93217629631393        4.29347343046213     
  0.912325896884774        4.82269938094406       0.329111315847586     
   6.66831556954474        2.73383981636724        2.35366710386031     
   2.83633328092010        2.54542421959263        6.17180565302044     
   2.84126373880954        2.59508066631744        2.21795268833744     
   6.79750325809577        2.76387993506922        6.33217177945528     
   6.79850196046547        6.77857250746615        2.28236323983143     
   2.95877179666047        6.61269982159819        6.14117369672599     
   2.98313327610518        6.63139503602003        2.18137405357043     
   6.75485558696004        6.58235148516973        6.23734119848527     
   7.02411657926450        2.90865297940617        4.38356766029435     
   3.03188122491112        2.70514782356319       0.366456857972770     
   2.62591066240784        2.56087919591898        4.25422940151574     
   6.62721496308467        2.50871190535367       0.288945639962253     
  0.893792440136910        2.37849610088434        2.13511651074089     
   4.87945776788465        3.24210930689814        6.02121314546259     
   4.75702235898372        3.19545023401909        2.46070148017989     
  0.916512088699426        2.30252425599661        6.50028594303059     
   3.44322071253244        6.72900272715379        4.17368565267858     
   7.11061076195931        6.70874567523374       0.225042601045666     
   6.44669577767965        6.89410554746613        4.35965746660256     
   2.88092768356408        6.48811140022164       0.205034101372464     
   4.86243945161539        6.49593393642825        1.73697680076324     
  0.975450958560095        6.79194597614995        6.03476249901720     
  0.980114697895990        6.94770377150534        2.32844757732711     
   4.84888349417752        6.52729396049978        6.25867264299237     
   2.68636694598537        4.82058290283474        2.18671273871312     
   7.13130176500267        4.66580614961564        6.24672909643174     
   3.45703564834213       0.614269109588443        2.23495675910204     
   6.53444813087742       0.713803541153695        6.02568439440041     
   6.64483024092153       0.873053228504687        2.35363165900991     
   3.19117112703857       0.660984871905652        6.22940459482682     
   2.61290034364860        4.64530320194780        6.35400983342126     
   7.01317050129020        4.64371000289191        2.19692351510239     
==================================================
     Total energy (eV)
--------------------------------------------------
  -275.976347887514     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.261084271291153       9.873119470506661E-002  7.870744621113403E-002
 -0.109272783890406      -8.502090053429863E-002  9.049342425093186E-003
 -0.868866489025922      -0.166324242326540      -0.121347096330956     
 -0.282381952339249      -0.679305135459535       0.285697476934735     
  0.993197092607294       0.102963127263874       -1.27477750581235     
  0.167919511419522       0.219730252051008      -0.975978607241175     
  3.074138218801339E-002  -1.11490947222433      -0.770368980431077     
  0.293834111970051      -0.425031908644963      -0.284763712748148     
   1.50329042405388        1.04361915339161      -7.101718609048577E-002
  0.190690465385843        3.41227032411290        2.07362180150453     
   1.16785810178451       0.879678273172937        1.84553406284623     
  0.167319000755916       -1.71712085206322       -1.79152317537401     
 -0.818394828983102       -1.70546863311435      -0.292382797947186     
  -1.40686243691096      -0.752579937591960       0.253863783456234     
  0.534231371261486        1.38464820836563       0.307816046002860     
   1.54919134382792        1.70371914532565      -0.403338732166181     
 -9.031521055897709E-002 -0.424105086128433       -1.14100904780032     
  0.355277145790394      -0.398181689950217       -1.77273035169874     
 -5.190634256941699E-002  0.242182500408553      -0.706310501370399     
 -0.394443143935536       0.628228808024640        1.41341760727033     
 -3.822797340535373E-003  0.572543750458944       0.363845090500880     
 -0.665996146458543       -1.41996135420032       0.448941932053275     
  0.129360495479553      -0.865005302088414       5.907474664050832E-002
  0.218854949915464       0.294263933260459      -0.227509237616733     
  -1.78130554208879      -0.255231417809557      -0.548141813925455     
 -0.476152624984777       6.537046677148402E-002   1.13968448666595     
   1.03395546532171       -1.28585932458584       -2.83524904673221     
 -0.901406358425078       0.693970190199234      -1.981696438924558E-002
   1.47571211902201      -8.962977796733035E-002  0.997252381056775     
  0.103578933342021       0.489118471473356      -0.749078952878988     
  9.809133504616023E-002  9.262116674802290E-002  0.866140407549650     
  0.329119761658360      -0.822629998159103        1.33587642495765     
 -0.864963568524870       -3.07698221282363       0.557693704571197     
 -4.196450735520270E-002  0.314742315948493       0.383347520729355     
  -1.17908655674105        2.59161835604455      -0.102598800976245     
  0.168903565571172        1.34061129311645        1.50383609423281     
 -0.857093366547097       -1.85102864882490       0.275384272835364     
 -0.171888594864476       0.429314285445153       0.597828494661331     
  0.102979042171961      -0.702485745867405       -1.03677727995461     
  0.102147923241236        1.24086998376940       0.336435631393305     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   6.84739036953164        16.9336522922022        3.22235792199926     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   18.5269319448528        13.8705877162348       -6.12030685767860     
**************************************************
     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
--------------------------------------------------
  2.000124135052588E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95286362978056       6.089665910513678E-002  0.258108948869435     
 -1.794136195566715E-011   7.90430724009864      -3.770929080281542E-002
  1.849094388991626E-012  2.096325801216700E-012   7.83427111853474     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.04394756900281        5.12410698646534        4.26592539152989     
   4.69464932291122        4.80117974428020       0.242427176057654     
  0.798267519332384       0.954052442520712        4.12521709291200     
   4.84200604406928       0.776055350069636       0.661780885250390     
   4.98998278840651       0.929725438880187        4.31760746365864     
   1.05029180762931        1.01004837178984       0.148598625479373     
   5.05586633955417        4.79949341569753        4.34760563128892     
  0.872755101596457        4.67688010676016       0.267305473289824     
   6.98580492060408        2.86486385248788        2.36138127940047     
   2.89610164859018        2.93608770963274        6.19003450805114     
   2.93723452328301        2.83809286662238        2.36973594680786     
   6.87745479791046        2.94762341133800        6.33358371797292     
   6.85390450656068        6.84666826456792        2.42144648247274     
   3.02778981319877        6.89211886789371        6.28808299322156     
   2.94970106461781        6.77667273161152        2.42529683292841     
   6.90957030357234        6.81541462876692        6.35351450202323     
   6.89480273596845        2.81373058081442        4.37324881538788     
   3.13800119886692        2.50472518979634       0.515756033660551     
   2.72795326226545        3.26231493418990        4.38005882403708     
   6.63445752260825        3.08533670950468       0.455466456358464     
  0.953564852764651        2.78656090966389        2.30337693597926     
   4.91137986837992        3.31837787000483        6.22442165119958     
   4.88718800245869        3.11332014714224        2.50653993396180     
  0.878680379908855        2.77365453229510        6.35238900944178     
   3.29323847102426        6.72571907019199        4.36672085162755     
   6.96651353152834        6.26547967537371       0.632361640157836     
   6.68529749699793        7.15568551597771        4.46504441632142     
   2.82215838571230        7.48385156856778       0.479294228772234     
   4.78038925586643        6.73797050012692        1.99463865708414     
  0.935885760433143        6.92851570489255        5.99887420463392     
  0.704441678528349        7.10991244502691        2.60745613257721     
   4.90863525421242        6.78367447898262        6.68205192342530     
   2.56700260073371        4.86309247873467        2.08335729152009     
   6.96578511284350        4.92904464067123        6.02080711430606     
   3.19320685993995       0.775387907084608        2.68838056749532     
   6.62777774136061       0.974806062333298        6.52722580745553     
   6.89066613815649       0.917958483161408        2.06994863104844     
   3.09519103311862       0.975509530339586        5.97606689550166     
   2.76413579945254        4.99038746297985        6.60319759848589     
   7.10748479701557        4.87680293510718        2.74075825229961     
==================================================
     Total energy (eV)
--------------------------------------------------
  -276.253095551150     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.411873409204726      -0.739220695757075      -0.414333585930649     
  0.780870560717248      -0.160107726465410        1.69067498881445     
  0.403160195404574       0.617172888509423       0.939803186952443     
  0.796582716256585        1.01653931995019       -1.24502272065246     
 -0.158421484742867       0.575093516612098       0.593173957943050     
 -0.900019050938860      -0.475895206109624       0.493081169499434     
  0.123713950872939       0.347016687137048      -0.603883340602964     
 -0.380863942486859       0.223344390433451       0.441618839315229     
  -1.87423928997096        1.47103594511877       0.990425850614851     
  0.982307642960180      -0.333369902608412        2.10001290103903     
 -0.122050820463402       0.396777719264656       0.892224960030225     
 -0.669958385444886      -0.405516743444556       0.416409918466780     
 -0.315411042405323      -0.982063969454284       0.596127193623584     
  -1.39059598922483        1.31624596403484       0.539140857860535     
  -1.49278846107269        1.20950557711316       -1.38246952131364     
 -0.722744393264134        1.46603640400889        1.52798860265739     
  0.172525467509848      -0.942373276616818      -0.186772487156301     
 -0.730123854050603       0.796216951494991       -1.69183511131800     
  0.195821745855353       5.460174353363340E-002  -1.76730906828960     
  0.648389743056189       0.364520865592039      -0.211433089619701     
  0.239251910640440      -0.720311982203267      -0.649883887276880     
 -0.702951143117535       -1.08493265390574      -0.489449602346193     
  0.452091374956796      -0.305662739694274       0.178855846440406     
  0.433763737864293       0.143686136536150      -0.194878243645243     
 -5.742738081007449E-002  -1.12449976333072      -0.242687882482142     
  0.264702619921293        1.12695588444167       -2.04455724469076     
 -0.343304690990612      -0.232015329178564      -0.906712085200629     
 -0.644599622527335       -2.42654729993723      -0.806320391928914     
   1.78182628786008       -1.05492727376484        1.00883249471048     
  0.181084752703230       0.467750309865693       0.169671565427286     
   2.60333416255405       -1.00092497100359      -0.651465154024390     
  0.728169364352695      -9.377169445083873E-002 -0.472415738177975     
  0.658799355178575      -5.116614484384303E-002  8.746170252318150E-002
  0.496555786550923      -0.655230659738258       0.241006996581963     
 -0.586980509495081        2.02844564211420       0.516403116897891     
  0.461702259992503      -2.648495314334907E-002  0.178337500702137     
 -0.430640238513539      -0.146428097282170       0.373667545053582     
 -0.201069627836030       0.145487229309325       2.951255614252458E-002
 -0.172336156582745      -0.867953200473665      -0.324188094837557     
 -9.557486133137415E-002  6.618038470103638E-002  0.272825523530416     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -18.8412825929269       -22.5147796976002        1.91497748494331     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -12.3471293491314      -0.825425423426649       -12.6091170440966     
**************************************************
     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
--------------------------------------------------
  2.000124135052588E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94908710040109       5.868306037230630E-002  0.249199033724804     
 -1.793942484654663E-011   7.90389138960935      -3.486198170422715E-002
  1.848069974212444E-012  2.099499031897686E-012   7.82444056528691     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.02764110466525        5.13772541871417        4.26009283041146     
   4.71164391519463        4.81863879964778       0.238834417029346     
  0.827682034657292       0.962232681955311        4.11636620431209     
   4.85667917738792       0.777235426167215       0.647171177153261     
   4.97559804792282       0.920121178239280        4.32581817914518     
   1.02268616497398        1.01679146105898       0.137202655982619     
   5.05805644459323        4.81321080718016        4.34593641004508     
  0.873375423977950        4.67510943792244       0.259355108466627     
   6.97483843695534        2.87348156246186        2.34318143816870     
   2.90435498684557        2.93531762338794        6.18333901847124     
   2.92242416958029        2.81980906906412        2.36107317082853     
   6.87103789848648        2.93788957939419        6.30133980231846     
   6.83498399621832        6.84732164434765        2.40467118959389     
   3.01660785468440        6.89080478808988        6.29675872830732     
   2.96732349015214        6.80481194810310        2.42637177844130     
   6.92199292661744        6.82710427399511        6.34035690514938     
   6.87879310211187        2.81963896149980        4.34686784215172     
   3.08098315261130        2.52838181034506       0.495569537718789     
   2.78280387996068        3.23632520492719        4.32145418797863     
   6.60432783094022        3.08918538508177       0.467380609883783     
  0.919461735597167        2.76746421893130        2.31641535702463     
   4.89064244696074        3.29344343823014        6.21743935215467     
   4.89419543563256        3.10336333219521        2.50032791283146     
  0.866228029437854        2.78333046897812        6.30411268322157     
   3.29378950250019        6.68411769870690        4.34981346435619     
   6.94635899217524        6.22514584861889       0.635615415882227     
   6.67596281420625        7.09440772587816        4.36980097029819     
   2.83552805701668        7.51842411694509       0.484034727087041     
   4.80446151177772        6.69876720188708        2.03187244216939     
  0.895611968380163        6.91777748256157        5.97817186766276     
  0.727809270773248        7.06184317043870        2.63267478986377     
   4.91900322372027        6.76626084245300        6.69253055421756     
   2.55973441253584        4.78032418279927        2.08029395220041     
   6.93209468184095        4.96140797821581        6.01462031336233     
   3.15925825673162       0.819957514067142        2.72227695407071     
   6.65007431416071       0.998369774556836        6.54171897531807     
   6.81736903632332       0.881047535021753        2.05091047101482     
   3.09028479807760        1.00158923692528        5.94671366462690     
   2.77812187262967        4.99900464152197        6.56219855861286     
   7.05784085595474        4.89903977355532        2.72395998580286     
==================================================
     Total energy (eV)
--------------------------------------------------
  -276.488345013157     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.215453613536418      -0.988135679993522      -0.528480855571095     
  0.643661329594998      -0.405456078190173        1.67643020964731     
  0.312579835597337       0.491240828948714       0.862257335207719     
  0.476514728279154        1.10532016164427       -1.22960790417041     
 -2.787540511251114E-003  0.567317262787784       0.521480516751997     
 -0.790428847932326      -0.450491935526019       0.432944660735722     
 -2.426595398046005E-002  0.205371747220471      -0.629266614984948     
 -0.241492093563847       0.193016595433937       0.429199107609837     
  -2.32890860511287        1.21206141180029        1.11393689393265     
  0.638601505301182      -3.160418294163732E-002   1.29363082286996     
  0.263113316560398       0.801417477253752       0.788876636593706     
 -0.894828945305961       0.147170965731251       0.708105656468306     
  0.262663293009010       -1.19046987875476       0.708626472370944     
  -1.00831491211929        1.57898294145620       1.974337827654700E-002
  -1.81517884301393       0.473557025544990       -1.38215143936923     
  -1.45416223564861        1.37309141324484        1.07027783688493     
  0.198704660568272      -0.955568992285336       2.152860766036824E-002
 -0.508099812375715       0.484414418715760       -1.64079849588396     
 -4.651489200549402E-002  0.106394681803994      -0.668516707043136     
  0.853820659958482       0.272303266601557      -0.710227680182659     
  0.694619637844517      -0.764841435931856      -0.708544375485064     
 -0.376866453149945      -0.981499567319410      -0.426928063693846     
  3.418268756068703E-002 -0.375959340861879       6.306462706259859E-002
  0.628443787742387       0.137732438281964      -8.850880051041018E-002
 -0.194553351949494      -0.820675231429115       0.103948482116600     
  0.441131811450439        1.32814639234722       -2.48024119517870     
 -0.575399468146107       0.222161452835488       0.582977649072928     
 -0.778640804299951       -2.48349830607910      -0.630540938332098     
   1.34932265946087      -0.591389341987691       0.692800297329348     
  0.937012493157858       0.622451294618330       0.304855625346715     
   2.27139651323021      -0.620333437330300      -0.904272855489463     
  0.415095577248054       0.295236600005169      -0.689589375626406     
  0.718342601199653        1.08918507719547       3.749265429177273E-002
  0.542570051950951       -1.31312724779112       0.175832545257965     
 -0.399244801832976        1.18438045280522       0.302359980325404     
  0.384071054136614      -0.447308740543185      -5.137411318458220E-002
  7.885430966745194E-002  0.414954654880541       0.457077804150315     
 -0.284981819777460      -0.434469492812410       0.134743804558892     
 -0.339691135318493      -0.988989838079593      -0.102290250836133     
  0.138110811955028      -0.465930674122202       0.361628608267293     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -17.2327216379578       -21.2801766375199       0.380558226487547     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -10.9425610148074       -1.43924521721355       -14.0692926656475     
**************************************************
     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
--------------------------------------------------
  2.000124135052588E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.92266540279366       3.139341420327602E-002  0.194292398384515     
 -1.790917190105027E-011   7.89268164989964      -5.275717825315065E-003
  1.831253227444139E-012  2.100932221866237E-012   7.79325155099014     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.947892145796861        5.13778719156992        4.23326408893514     
   4.81229903926286        4.87639080572455       0.270301274212093     
  0.967606173831975        1.01884524330694        4.12871846379295     
   4.91645499373382       0.805671443512444       0.513631818082010     
   4.91462099549327       0.885639059593819        4.38327860976115     
  0.844562747216696        1.02713180807638       0.103104548655363     
   5.04741840495818        4.86090948922593        4.32529697422576     
  0.869415492994741        4.67959121855134       0.239287206615435     
   6.82248848280747        2.93713692883853        2.30970627575358     
   2.93918451640715        2.91981213190245        6.17789587702601     
   2.86683206040015        2.77348472667621        2.32249389272965     
   6.79889133540600        2.89827680074946        6.16713060382725     
   6.77623463559536        6.77241464021838        2.32916796565120     
   2.95007132993378        6.91707638803842        6.33720416168782     
   2.98419177658411        6.92075965827766        2.40774569619764     
   6.92207329691736        6.87436330966828        6.30588739737814     
   6.85305479608629        2.62340422914263        4.24957361878807     
   2.74595918957674        2.63291751826991       0.220827363518753     
   2.95158782739386        3.16563465077157        4.19131138894843     
   6.61430577637415        3.10096702997264       0.345788654145476     
  0.902453578504472        2.51966664795359        2.22869145755486     
   4.82948646574645        2.99312344280747        6.11602132829525     
   4.88391362154783        2.95732691911446        2.46652136453838     
  0.917079931042263        2.88074335206503        6.08597469671453     
   3.23123889516581        6.40842437830592        4.35228499706697     
   6.96965159149106        6.32616720760538       0.312522814098239     
   6.52278511643674        6.93387832645047        4.26384593377557     
   2.75850929215193        7.26896337738675       0.432808793383290     
   4.95358204706154        6.42096241084841        2.28689310153835     
  0.996461181182692        7.00355687166980        5.98054173830908     
   1.14979266820284        6.79345320017244        2.55664838829173     
   4.94756337115600        6.78048877733560        6.59219306475397     
   2.63919873489049        4.72045798686702        2.03371984870851     
   6.88728357554741        4.83049650146446        6.00857510769504     
   2.98786987763053       0.954727911029895        2.86635078183259     
   6.81617029317265       0.932084535881034        6.56739043652241     
   6.57865267993392       0.841662516359295        2.07684247606171     
   2.99939848651239       0.984567737434036        5.83647143917769     
   2.74982164384728        4.89076768917792        6.40312709096947     
   6.91518682303443        4.80095009422818        2.70890479251627     
==================================================
     Total energy (eV)
--------------------------------------------------
  -276.804990194611     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.621510843651703       -1.22425077971255       0.111147442026375     
 -0.122235847474764      -0.621702433738012       0.660747243826695     
 -0.635111859198853      -0.276342004924329       0.773767531163438     
 -0.651332723050084       0.703376649668378      -0.881300908271953     
  0.430298476704014       0.305659545044571      -0.257699051354441     
 -8.815954933856238E-002 -0.372348950459663       0.462243016554966     
 -0.653959770637174      -0.385444747173817      -0.236458708049747     
  0.219088109028190       7.249670655825177E-002  0.279989808490750     
 -0.118260384977402       -1.74002128405920       0.592718961458208     
  -1.32555706689362       6.316383320812792E-002  -2.07124979770226     
  0.551922538445950        3.02355403885840      -0.809180824428515     
  0.923993828205615       0.122648346893365        1.00336670124378     
   2.54339627628887      -0.295854530190097       0.180875847541444     
  0.173191269527129      -0.785141401919078       -2.16124010775886     
  0.735461642808669       -2.24873268399619      -8.841975744814459E-003
 -0.710824595725671      -0.815266591244629       -1.50338219669067     
  9.310558632379191E-002 -0.470882772878203       0.209967073459014     
  0.521978499908181      -0.533102324571651        2.19086004362859     
 -0.513452794399019       0.363850671655603       0.852489940418989     
  0.596898833074304       0.141055122204379       0.391361894626932     
 -0.435056462469275       0.366813716811935      -0.800275422634498     
  0.941111987151427      -5.141331669007985E-003  0.198442648892918     
 -0.560953347877125       1.035230339617341E-003 -0.563267878614664     
 -0.569995570077484      -0.309342346438801       9.231563543219642E-002
 -0.532531688170882        1.23284500489116       4.722348827029944E-002
  0.392520641705999       0.842942471687620        2.53145303707331     
  0.944641679703402       0.593356560291925       0.730536573188102     
  0.126985227106925       3.516460712759481E-002  0.444003349061651     
  -2.08270478161369       0.851193935077986       -1.01700822649303     
 -0.566217946640766       7.385865631182995E-002 -2.178236197102217E-002
  -2.78763169892621        1.16020232692029      -0.325463648397469     
 -0.603416585341136       0.428156967741287      -0.341579175469016     
  0.357348102500410       0.486942730292015      -0.340326340760276     
  0.251993544809041       0.716890897460138      -0.202439064007126     
  0.866757576851433       -1.77799386125412      -0.963793410343065     
 -0.270925133097738      -0.181803190760146      -0.293258753068976     
  0.916860175699986       0.137313446159854       0.366384875986789     
 -0.269740715141434      -0.614948795596119       0.580407010393196     
  0.249666084615091       0.364748751771416       0.662044703766821     
   1.05340100961010       0.580799108956229      -0.573168209037397     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   11.0442211908932       -13.8288914479253        13.4626340105422     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.89212374935234       -10.3064303587311       -12.2444850670911     
**************************************************
     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
--------------------------------------------------
  2.000124135052588E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.91653324678254       2.105499239531044E-002  0.177483821503733     
 -1.790489068128374E-011   7.89164763386149       3.251451811312031E-003
  1.829229576490727E-012  2.094587168999041E-012   7.79010399209529     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.936474212572783        5.12575192882281        4.22728358922786     
   4.83203420333916        4.87851754789498       0.283358144291064     
  0.994173470198081        1.02821971154354        4.14129045956577     
   4.92233811477978       0.811266514328158       0.474432902815057     
   4.90464805281095       0.878457723290371        4.39346491161278     
  0.807792653620306        1.02354085044938       9.979402146723480E-002
   5.04058205171629        4.86606334372839        4.31718520833918     
  0.869174073205489        4.68432068436651       0.238603966633084     
   6.78218430178370        2.94023227551095        2.30753009556006     
   2.93700047257830        2.91640085546806        6.16916250316510     
   2.85978756113734        2.78025236330261        2.30602824527807     
   6.78593668132467        2.89295249178272        6.14659714251790     
   6.78358871337687        6.74677293857311        2.30507454381710     
   2.93630038653120        6.92511915504564        6.33529164937801     
   2.98134489104045        6.93483617442301        2.40124668664663     
   6.91340117899714        6.87597181813582        6.29506246425615     
   6.85707151868847        2.54355657219783        4.23819200037667     
   2.69166164883906        2.62774095694894       0.216183398223691     
   2.95797527934390        3.16770837794076        4.23198021415838     
   6.64910430668886        3.10705087066791       0.302902063019107     
  0.902734351769018        2.47058234214679        2.17471717357860     
   4.85296600401377        2.91811835951997        6.09303563591594     
   4.85657932193912        2.90905281634501        2.43799689515411     
  0.924187864248286        2.89807240856891        6.04539033376006     
   3.18965723940358        6.38986310253246        4.36693154300736     
   6.99512470756309        6.39424167775957       0.274305735312230     
   6.51256732679563        6.93464171866407        4.32433231370699     
   2.73144138056010        7.18983733283720       0.435581469825742     
   4.90842583297622        6.38532416420566        2.31455156128890     
   1.04745105154359        7.03769696477766        5.99629437121599     
   1.19012204204222        6.77926237161998        2.50965622456864     
   4.92355949896544        6.81393863026425        6.54127903120344     
   2.67496852346669        4.75870014929764        2.00173231052164     
   6.88950252395524        4.79844171693853        6.00182469844264     
   2.97703494217420       0.906978215489016        2.86614717115558     
   6.84543491610556       0.888602224927688        6.55579094871006     
   6.58105833133521       0.856960502032931        2.09905780855725     
   2.96939038105150       0.947894332429370        5.83462173722311     
   2.73046016145629        4.87234682339866        6.39523756934101     
   6.93564081017830        4.75178219615800        2.69101918717752     
==================================================
     Total energy (eV)
--------------------------------------------------
  -276.554032969147     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.733607988801747       -1.03805293130541       0.196611084801491     
 -0.299616933505528      -0.479982286979784       0.436681871083625     
 -0.858528840506315      -0.249462630170684       0.668381037834301     
 -0.512317230872762       0.674337714474508      -0.511992228631903     
  0.451761011484584       0.201527416707345      -0.421291049748756     
  0.144729608546947      -0.347377570913936       0.614116096302532     
 -0.739789515531954      -0.345554189078026      -0.146842005187892     
  0.317222844734545       1.987453556364523E-002  0.272960475050008     
  0.575057895360506       -3.18209362912132       0.217370121500868     
  -1.28895716863414      -1.226989461778583E-002  -1.64548594353173     
  0.302375248797381        2.53308269004195      -0.315758032508802     
   1.48823637579466      -0.396275950691400       0.735925329090474     
   1.72676920823211       0.140029064900724       0.751020314843096     
  0.518144274066619       -1.32082935999231       -2.21684389834791     
   1.34482112563567       -3.08802785988509       9.155318809639221E-002
 -0.436015999518188       -1.00644630674133       -2.08624607222542     
  1.667781988217832E-003  5.407565901021087E-003  7.426767188056257E-002
  0.760042096568649      -0.521647653204911        2.15250280363037     
 -0.484941211081022       0.180568880844482      -0.357381391606212     
  0.358428455672364       0.147727007378366        1.02255438742480     
 -0.503433133742448       0.750006604088381      -0.409537636204036     
  0.295639318566812       2.829589620163232E-002  0.317663063182307     
 -0.504552096968630       0.220985568271628      -0.535836119188978     
 -0.648899806323853      -0.341569758469510       0.119807806666891     
 -0.423378931525028        1.27096267547980      -0.230970637754256     
  0.266305771049208       0.322804505223307        3.32238185459947     
   1.04020521192630       0.319296152958520      -0.376765075362219     
  0.269155563061155       0.477287894560991       0.416130261305716     
 -0.891819533947999        1.05944120358038       -1.06463578057832     
  -1.53741765852345      -0.168390630415642      -0.210070135493206     
  -3.78618178112786        1.03703513204601      -1.518597837179205E-002
 -0.367939295048738       0.121550658376414       2.958551086351695E-002
  0.268249151852809      -0.252239911285881      -0.147520105262411     
  0.107403897916915       0.966806462813838      -0.273944068431683     
  0.980854752003602      -0.349021460671971       -1.00688469987179     
 -0.500024830083054       0.652229047479760      -0.339711393722766     
  0.566344733477785      -0.278457030511568       4.410394847393085E-003
 -5.703935728442096E-002 -8.140181395468941E-002  0.565046142912435     
  0.465687627362808       0.595257411995621       0.726029151694420     
  0.857755445044413        1.73132520997304      -0.418934310204429     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   18.8718536417111       -8.06037750224528        16.4962077761854     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.36600149151820       -6.58180392729570       -11.9393625385566     
**************************************************
     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
--------------------------------------------------
  2.000124135052588E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.91245315348727       7.712631460877873E-003  0.159612129186566     
 -1.789595263037178E-011   7.88937552482462       1.078720188415240E-002
  1.830913848264277E-012  2.096240618361983E-012   7.78634264543885     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.927829261508280        5.10969808410133        4.22054566191827     
   4.85201132712917        4.87761650164755       0.295705458175580     
   1.02076765967442        1.03665226903920        4.15613521934905     
   4.93062136127375       0.816267135028381       0.432010914411652     
   4.89713125108130       0.869952918255676        4.40207561849017     
  0.772339264579760        1.01877986803431       9.733738473244512E-002
   5.03424773136568        4.86652596995149        4.30684660127756     
  0.868153955907113        4.69185375964844       0.237744462232420     
   6.74419376632843        2.93373638628947        2.30502079430105     
   2.92984403719640        2.91010811438343        6.15529769587898     
   2.85438495145420        2.78950353638186        2.28832932152504     
   6.77926835364828        2.88377406380541        6.12817942686838     
   6.79635314576364        6.71800664983355        2.28114160328253     
   2.92474499978200        6.92825527692652        6.32555584240508     
   2.98140784434368        6.94018682625669        2.39539409151405     
   6.90608005683297        6.87075623194514        6.27660048028010     
   6.86270195111334        2.45773222325044        4.22874784538963     
   2.64959495670951        2.61279497482576       0.241648382242812     
   2.95964855676224        3.16898098608327        4.26732763280288     
   6.68873956168242        3.11318040796903       0.274690591192813     
  0.894234297092508        2.43330830375995        2.11366212541958     
   4.88105915015433        2.83796629192762        6.07329092026312     
   4.82398877708326        2.85777616588904        2.40324637655287     
  0.921698799826727        2.90985905877061        6.00497074529794     
   3.14398845724476        6.38792069649370        4.37536177780238     
   7.02139568263477        6.46704997168705       0.283634184337464     
   6.52061483816942        6.93795739426411        4.38060462634042     
   2.71122643909683        7.11941609514188       0.443909027413710     
   4.85452155911784        6.36037356268030        2.32589257740141     
   1.07640311712264        7.07058430532814        6.00705318660342     
   1.17249269152656        6.77721289076173        2.46153847122650     
   4.89748257065230        6.84805475680584        6.48694361838984     
   2.71460444155619        4.78802726352145        1.96454157824944     
   6.88911174291769        4.77968896971286        5.99002438646641     
   2.98559656172022       0.853641194191357        2.85391272038365     
   6.86377056415707       0.853769776951637        6.54046287921470     
   6.59031860178856       0.861670538670669        2.12228556204442     
   2.94279082392075       0.916512532991340        5.84191360019651     
   2.71276363119937        4.86615099457634        6.39407247859648     
   6.97253971142752        4.72455205707897        2.67036720014152     
==================================================
     Total energy (eV)
--------------------------------------------------
  -276.311602232428     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.845717033510128      -0.842644493209120       0.250128593436505     
 -0.489421667626517      -0.362810980081691       0.225990920127463     
 -0.961493077092063      -0.242060662698548       0.425187803740933     
 -0.438781060973399       0.653108855721919      -0.219159848313200     
  0.450809741475903       8.337729135068071E-002 -0.542081354678260     
  0.413230785353575      -0.380850046855718       0.755499715914197     
 -0.828760911925904      -0.264999684722312      -4.335487890226520E-002
  0.418707546911687       2.191003920634122E-003  0.290900638862382     
   1.23827519681271       -3.91071942946488      -2.371627950959976E-002
  -1.14488019694563      -3.483486107166284E-002 -0.487142373442238     
 -0.208372489897357        2.01989379541917      -7.596119580296815E-002
   1.90319326369285      -0.757630357739730       0.479410803018977     
   1.07396038598852       0.656301794791862        1.28543885386351     
  0.691661276023726       -1.74047181810285       -1.87281871430003     
  0.395917186275640       -3.96508333788964      -9.973084765201250E-002
 -0.263765307882245       -1.45050376977789       -1.53271308410007     
 -0.109185489226321       0.559655758735500       4.527332166087643E-002
   1.07237315110396      -0.359441920734255        1.10707500453327     
 -0.397067466547507       8.702470789638976E-002  -1.13318781824759     
  0.124271909358293       0.138335795110708        1.31511467491637     
 -0.280674945206902        1.06820926015979       0.207454131881674     
 -0.423346920934484       9.153049694686630E-002  0.427382694667642     
 -0.449033457735595       0.367335097893952      -0.449940667436659     
 -0.625131207379630      -0.310675060156749       0.169431254564040     
 -0.204880137780509        1.11299394168680      -0.510592756566625     
  0.135358418389133      -8.505939544985755E-002   2.82830314904968     
  0.947090922414696       9.588461762366318E-002  -1.38297782233033     
  0.446151478043048       0.715836214774945       0.227629120205190     
  0.490404338034469        1.13674473208157       -1.03763432759954     
  -2.27323591465456      -0.385864407069794      -0.331071415694829     
  -3.44987029812717       0.950688716504599       0.213745306954868     
 -2.491328613476103E-002 -0.147134154027186       0.349916387485163     
  0.176707337000619      -0.763618913622076       3.262347685961465E-002
 -1.556817686984890E-002   1.00317522738888      -0.276687116445216     
  0.957927819501608        1.07027919877384      -0.753999684487502     
 -0.684885602933042        1.52130106012727      -0.347832146039656     
  0.198974437603118      -0.458349676345779      -0.334189415582180     
  0.179725215037321       0.487534383550312       0.416513103395999     
  0.594385772579646       0.653353001688379       0.729256956961036     
  0.525214325027411        1.98825649156196      -0.325055410083511     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   19.2935870196727        2.48499762867933        20.8031211915258     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.106938472982338       -1.24099197226311       -10.4315795287167     
**************************************************
     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
--------------------------------------------------
  2.018894218687606E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.90057441199681      -4.586426114996781E-002  6.551537190664959E-002
 -1.789002105338140E-011   7.89023714664477       3.558276666346837E-002
  1.789773539267589E-012  1.933820646721706E-012   7.77272871682351     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.923337227094982        5.01531008947170        4.19091870223833     
   4.93429011891077        4.88353718503116       0.331613959647115     
   1.11866825464704        1.07882926461594        4.24116534031018     
   4.94754105079673       0.856697930146178       0.208812790318800     
   4.88967684987925       0.836895611347816        4.43841199452019     
  0.634870514572073        1.00279943002930       0.127845963920784     
   4.97781029620101        4.86813916776773        4.25290337701736     
  0.884783179084595        4.75734720660182       0.237839860121380     
   6.62760780640990        2.79545561440993        2.28931010782777     
   2.87281704683645        2.88661454244711        6.08586548372574     
   2.80943139091864        2.87671688554389        2.19215454571666     
   6.83312072675577        2.83099181580974        6.05892070392468     
   6.88810286180939        6.66985601565261        2.23226421400685     
   2.88118407801360        6.88904068366375        6.22352199943538     
   2.93766458689534        6.83177349909463        2.34944557524778     
   6.87032475621961        6.83475249515367        6.17203949235953     
   6.85020163386995        2.29827522733766        4.15987363125532     
   2.72253814328425        2.47657134739098       0.345105953783918     
   2.89301367657222        3.24939014566214        4.13530646462620     
   6.86758006105917        3.16439013870276       0.353373728882664     
  0.785994233458135        2.53622037588467        2.01042522663528     
   4.81643185894106        2.55486802725247        6.09992099364163     
   4.72995602047882        2.70802745604418        2.15318949075898     
  0.878515335086381        2.92127664249429        5.87378671962234     
   2.95507285975929        6.57066985673159        4.27835746902031     
   7.14495322737183        6.77535433940943       0.425355871616895     
   6.70857327149447        6.97983823439088        4.21472477411230     
   2.77218157517577        7.00442828256824       0.428270542174398     
   4.88892588260822        6.43823372455751        2.21136416127789     
  0.815499689617148        7.14567545566969        5.98381279371813     
  0.726724161685702        6.92270802398867        2.33271852769866     
   4.85172083497327        6.92378401809290        6.30812899410984     
   2.84899800390051        4.75306440121015        1.84246540457455     
   6.87862316326370        4.89448630212846        5.90458290225635     
   3.13104502286822       0.902615644023327        2.64032042544598     
   6.78385392475742       0.965113882480122        6.40676520079270     
   6.61378174313312       0.754284158087151        2.09286042587197     
   2.87788900660329       0.963969774000041        5.96697401238134     
   2.80468376343159        4.92447572385400        6.49240678343353     
   7.16064721137046        4.77825489188409        2.49200379002901     
==================================================
     Total energy (eV)
--------------------------------------------------
  -276.160771836130     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.445652757383012      -0.241035232854797       0.251782298743063     
 -0.568116782133103      -0.360688138230938      -0.422501913740865     
 -0.842220965293817      -0.539989064671472       -1.21267136446888     
  -1.15981426722099       0.289874575705863        1.13285822315871     
  0.141343199576025      -0.433158924474403       -1.49025384129499     
   1.39231766283538      -7.844543864869022E-002   1.13864238320555     
 -0.489593219435749       5.774224083393333E-002 -0.163538372304503     
  0.138126216997935       0.112339943884425       0.398783495998598     
   3.40736351858848       -1.00442314337152      -0.354939570702583     
 -0.192780607953076       0.744980850640961        1.15682516873022     
 -0.592813707297221       -1.35405751321784       0.410129842473045     
 -0.708364512061406        1.18636580416601       0.824603382722780     
  -3.47614824357949        2.31417202777949        2.96116576445253     
 -0.819981106572972      -0.349914583097371       0.415497972225400     
 -0.798784949416578      -0.227409009598990       -1.43430228794078     
  -1.04372220772367       0.471194996573283      -0.435861804631721     
 -0.247787499793109        1.18672176042396       0.261299014902526     
  0.403045953111292       0.254706135277374       -1.64106984056332     
 -3.779664554314159E-002  0.163123119510389       0.191753406302220     
 -0.827214718772415      -4.753917581258722E-002  -1.01552787344599     
  0.633265295199489       0.845221545197616        1.22597887647384     
  0.487467711583529        1.72774546108676       0.407172021162671     
  0.399213785992439        1.13552648249430      -0.158927988662791     
  0.437092979823853       0.391800935507673       0.520082480104366     
  0.209590722826389      -0.305449193381490      -0.498555312340089     
 -0.632767524614787       -1.08540285483713       -3.02668506322076     
 -0.330924470932308      -0.307312795939496       0.357412021807525     
 -5.112661650855356E-002  0.649896947485860       0.102845514012449     
 -0.104205414987435      -5.868511846800222E-002 -3.456880349858769E-002
   1.83558811283402      -0.810804644017417      -1.775574876332606E-002
   5.19274204874080       0.576038817419388       0.978565541393358     
  0.428488499019000      -0.784044957287554       0.262189319267960     
 -0.477712749540470       0.712074907551880       0.459408959529897     
 -0.191359590843505       -1.04528004050831       0.129351644796333     
 -0.634191446065486      -0.494860820171372       9.918811197386490E-003
 -0.194711497807285       -1.19494741284699      -0.264746870632692     
 -0.514778821473276       0.633539737949562      -0.665509998420275     
 -0.206852517588333      -0.799189314963790      -0.334866121983934     
  0.497234200228006      -0.585722914694785      -0.462962063224863     
 -0.904622446026178       -1.34298977134550       3.889593705391474E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   27.0984443938680       -8.86234520693326        35.5777466087332     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   14.7373341094410        2.01951779847251        2.72559103668970     
**************************************************
     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
--------------------------------------------------
  2.018894218687606E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94595997008295      -0.119807072496701      -0.153052290898425     
 -1.792682620528013E-011   7.90149647368930       7.339518513988844E-002
  1.873716921724416E-012  2.054666756972066E-012   7.83347818028157     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.913781556013211        4.81688122076900        4.18438856623118     
   5.11950788942470        4.83662047599551       0.258400254657541     
   1.19050259349941        1.10383645845823        4.21555856183329     
   4.77820946831505       0.934930585928630      -3.820373623748841E-002
   4.91388351298134       0.763133719812480        4.26322454436364     
  0.687402934755410       0.943103282005384       0.305679290208802     
   4.82655506299805        4.87399949829837        4.16288869685240     
  0.945636517129329        4.93781139040342       0.258448514436781     
   6.92751272740557        2.65219225865448        2.10024695810913     
   2.91473720217886        2.99588536501392        6.08343878958519     
   2.87337007304780        2.81312352199300        2.01534496213346     
   6.87909257034422        2.90222613430901        6.04455072968158     
   6.97065681413011        6.78866256743406        2.20947475321429     
   2.84342363181317        6.75252198497224        6.11105602914629     
   2.96259784068362        6.76991051884487        2.05996202628673     
   6.86525052018883        6.71793336672876        5.98851719553894     
   6.55409523586084        2.71821404077955        4.01954021483185     
   2.69412866214485        2.61739648646325       0.196878561792900     
   2.92050810959975        3.26159691729910        4.17935183272054     
   7.13468123824431        2.76100807165969       0.213911299727615     
  0.876691890785512        2.94901923215076        2.54781488979573     
   4.94130301079163        3.19413754227517        6.12179428376851     
   4.84206759531246        3.20345338604920        1.93153805993126     
  0.916221357520179        3.08783893585290        6.17632289587210     
   3.11539697352216        6.46051170063463        4.07562107309840     
   7.11101800715564        6.41641387971915       0.316916132555239     
   6.75539980086692        7.04088229418424        4.01335839364196     
   2.78621457312317        7.24923103599378       0.195194506925552     
   4.78790068698798        6.65308980925411        2.02919944092100     
  0.784145557363121        6.70459932666554        5.91941013497830     
  0.770889256819274        7.31175010640324        2.38478104661981     
   4.83055155652459        6.58340425532656        6.08697676759187     
   2.67617555816216        4.75754311429259        1.76105447397268     
   6.96559597796667        4.83899309793132        5.72482393263429     
   3.06881570713998       0.963198315372953        2.43335794713906     
   6.86762582484375       0.889135565896726        6.10490385575816     
   6.69441915239979       0.716613324886758        1.74223513028545     
   3.01449471178499       0.929775639104253        5.73065318636028     
   2.93414194575042        4.89302487707678        6.39087057071081     
   6.91425733251883        4.90293624386736        2.26217047971716     
==================================================
     Total energy (eV)
--------------------------------------------------
  -275.752639966071     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.196026710670414       0.364138477006964      -0.149269147390833     
 -0.289844929577071       0.360867630862930      -0.294464336099755     
 -0.817025416047711      -0.505336422532165      -5.881001782132603E-002
  0.120571165546064      -0.112415413640184       0.532961136414233     
 -1.766769058851641E-002  0.318091537726823      -0.967667035279945     
  0.598214233497444      -0.359988779027147      -0.677300288987419     
  0.873881037550640      -0.827297272464237      -0.617383685917024     
 -0.584370079961326      -0.543367844812154      -0.753208745507614     
  -2.34021032432662        1.97163828441139        1.16063079394756     
  7.438237313794296E-002 -0.759929110796724       0.229821614231646     
  0.934991203963173        1.98809311061491        2.74818844459466     
  0.177584659448074      -0.780373753176873       -1.08131441155389     
  -2.89300792199718      -0.992526388569100       -1.55072058439216     
  0.185768379070437        1.25644122863428       -1.14729616501279     
  -1.99131258528755       0.660364628964658        2.09047622835945     
 -0.508459323985721        1.13719483787308       0.939499543747373     
  0.561276814148105      -0.338417588583939       0.176258742934169     
  6.301749285551232E-002 -0.755871747842985       -1.05340874522383     
  4.500984371549994E-002 -0.369226056184331       -1.03818223751541     
 -0.261101776304788        1.11277133285028      -0.827597545976878     
  0.928673637432156      -0.903900453295880      -0.635558656105385     
 -0.749094199648133       -1.02438315732659       0.672633275405468     
 -9.725188901447641E-002  -1.50992658020744       0.117905996043771     
  0.224166628219250      -0.519750696631824      -0.739235934266598     
  -1.29310900962811       0.751621708931043      -6.844320547839707E-002
 -0.413959998845160       0.731209985600521       -2.61078810581980     
 -0.459293586868547       0.147546962691402        2.21930069607317     
 -0.450307360443158      -0.253001211511972      -0.148931627383105     
   1.97081716682737      -0.172941971936261      -0.481011010103552     
   2.42195336985845       0.859891482237312       0.197208174060165     
   3.80990975746222      -0.421176676407212       0.254466033108170     
  0.704832659232087       0.996799024809814       0.614016948594148     
  0.548102672465074        1.50484324408015       0.529993036132587     
 -0.374402949297069      -0.878991964039862       0.240023943835299     
  0.131324915348254       -1.34120018898835      -9.571967820876992E-002
 -0.400354475640370      -0.392541442489789       0.307598800210073     
 -0.828873687382479        1.85779244603718      -3.258398650535781E-002
  7.306886973398778E-002 -1.386576212590558E-002  0.650447232798260     
 -0.470258325207952      -0.360938606297080       0.699056037977076     
  0.601533776953198       -1.88027813185146       0.640853407897361     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   14.6507512441673       -4.67437292928260        10.5637519616072     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.621923764955579       -14.6894892088734        12.5955665945518     
**************************************************
     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
--------------------------------------------------
  2.018894218687606E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.99863355968997      -0.169070208328713      -0.228619255503343     
 -1.781475680855303E-011   7.84297448815433       5.188844787255945E-002
  1.857307224729937E-012  2.059160541759478E-012   7.90043391332944     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.977458483935108        4.71976104693072        4.13391790552020     
   5.16812924969666        4.74807976807231       0.128593002301726     
   1.03140876599992       0.942985246975256        4.13304953009584     
   4.62602813601494       0.933557733743927       6.856699124303042E-002
   4.92190162729263       0.810220173535254        3.92390183769409     
  0.904430297774565       0.889584052913951       0.378714956686134     
   4.93043155218757        4.69880095157829        4.01103206048395     
  0.941801595486696        4.96189542659860       0.146249434365075     
   6.95619302898311        2.93309257852353        2.09895993058523     
   2.93751527432716        2.90377264742909        6.09150260200407     
   3.09771464369136        2.93277816632549        2.16702051800919     
   6.95030535129266        2.71807837411540        5.96975508531140     
   6.85506339255042        6.78201195188676        1.98939626866863     
   3.01262398374999        6.83487581398358        6.01116584854278     
   2.96895127291711        6.84769771090182        2.10280635098534     
   6.95282794310691        6.73552856650945        5.99610112906852     
   6.76837337449579        2.47101273282392        4.01288293001292     
   2.93437317175854        2.60633043872023       0.181940363161335     
   3.30110534401085        2.98135208478445        4.25184032750230     
   7.12813459584899        3.42715417978826       8.919062695061705E-002
   1.00257170475331        2.61053478477005        2.19156432893595     
   5.01359411946103        2.85593417581747        6.44762932944432     
   5.05418967265890        2.97406028806405        1.79621904437049     
  0.969238205580330        2.73647991092913        5.61766649170885     
   3.01369615363368        6.59476021524095        4.12578665434934     
   7.10022011327494        6.46510437690480       0.232545391603021     
   6.76581688837693        6.90949849469238        3.93951196524640     
   2.83412653786964        6.98197224117396       0.190689262405318     
   4.80796671788258        6.55007433640585        1.82340770041590     
  0.855396940378107        7.05959699268169        5.93312750586259     
  0.907673399715825        6.81849446615309        2.30971625120527     
   4.91310598688933        6.75633806579109        6.41008142365561     
   3.01664678056699        4.82794078530693        2.07553864034174     
   6.89928141678156        4.76027093941815        5.64249360462685     
   3.32938837494995       0.994194943431732        2.25351057216231     
   6.86178822514893       0.767847276105848        6.42947626968142     
   6.72358960464073       0.817224175623600        1.83174340061656     
   3.15405690222850       0.880939011865461        5.81630721826675     
   2.84833823483697        4.88338229554452        6.29464907102613     
   7.11973467897551        5.00768361852287        2.37773094234462     
==================================================
     Total energy (eV)
--------------------------------------------------
  -275.653298337980     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.237716533053951       0.848556296755168       6.421505597502034E-002
  -1.01345921467254       0.388343957813085      -0.674892361735401     
 -0.262224319699341      -0.584578074659867      -0.687728698603673     
   1.57628441164264      -0.389383534065598       1.706034675900695E-002
  0.741515410801167       5.731423010169923E-002  0.888369760542219     
 -0.215206804826956       0.302688614686387      -0.343567932817733     
  0.787117499030916       0.837424723274862       0.147631650831276     
   1.07750293129660       0.397780612107453       0.325917926069491     
   1.12590752659116       -1.00532760797398       -1.44171255415718     
   1.07503429266690      -0.628246731678686        1.11225105944608     
  -1.49060194111484      -0.740689652557204      -0.516235412967287     
 -2.500153048300624E-002  0.786948404902011       0.657541193144364     
  0.280870869877804       0.890071005979938        2.67653428971525     
 -0.959489166134783      -0.948420265040484        2.24879490632989     
  -1.06595551612060      -0.726798853088683       0.974754231475402     
  -1.12521228364987      -0.278121948912226      -0.281969226553942     
 -0.193607119332859       0.258826837635737      -0.201934046423370     
  -1.31064370992960       0.646982109396935      -0.544043783681240     
 -0.164324674737724       0.115899076417845       -1.83319002234186     
  0.125471938966050       -1.87711309556325       0.266747842913357     
  8.451720858912586E-002  0.907626449084149       0.740652959545808     
 -0.397913394493241       0.282745963880127      -0.639921740305389     
 -0.339570010615186       0.347167495658772       0.674276899128588     
 -0.194528981853098       0.812112342022279        1.54857998977020     
  0.495855943334369      -7.395868379354353E-002 -0.953296936016686     
  0.343169711280819      -0.346403319895529       -4.21535067835244     
 -0.566613916428523       0.836998269711026        1.80419738603169     
 -0.997595007897933       0.467242775468030      -0.877276553968336     
   2.52435721927974       0.343212056095614       0.539133696419801     
   1.27190100691278      -0.546822204805107       0.421131575722677     
  0.593750079598496        1.00980712144594       7.078047466105595E-003
  0.587710342788526      -0.363786553807370      -0.912025970914662     
  -1.03444505815310       0.335009850639681      -0.196166295116905     
  0.485647518820072      -0.468409054587173       9.919779843964632E-002
  -1.13384313478300      -0.922443203923627      -9.530215496694175E-002
  0.240801571259217        1.32280530928820      -0.296291840327598     
  7.708662140927455E-002   1.85573788745042      -0.509007007440838     
 -0.290346689265231       0.906868766645488      -0.134983096160777     
 -0.312132998182643      -0.500175912588302      -0.188334455398691     
 -0.640300277213300       -4.55589931649196       0.325718288376581     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -36.5936367828650        1.07328117418748       -14.3703440556542     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   12.2599512681282       -5.97848965961780        15.2952599699326     
**************************************************
     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
--------------------------------------------------
  2.018894218687606E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.99860491799464      -0.171135341442536      -0.229256317936994     
 -1.780286349925842E-011   7.83726074936659       4.357565492339767E-002
  1.854749599277987E-012  2.060453898422814E-012   7.89701217005010     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.994805001887789        4.72714332200883        4.12341222763111     
   5.14956497481484        4.74161795237812       0.103600162664438     
   1.01236236720816       0.915696264804828        4.12826292004139     
   4.62913491193346       0.926778610075859       7.901585954261485E-002
   4.92817700014601       0.816714374416590        3.90266555427159     
  0.916783834222232       0.890082493258892       0.379369725155792     
   4.95122853582168        4.69425498586071        3.99086308168546     
  0.951225945923475        4.96480077823977       0.134934281495079     
   6.95269183152239        2.92908074304392        2.08643887451526     
   2.93117678866763        2.87580670827434        6.09360435260297     
   3.08667495364029        2.96201580122062        2.17233810622771     
   6.96190623212510        2.69550707399463        5.96295908181244     
   6.86014416638736        6.78511458921758        1.98633421088661     
   3.02050450803988        6.84677037899050        6.01971895042236     
   2.95253219934104        6.82517105044572        2.11364484456904     
   6.95651447250591        6.74426634786817        5.98132758385401     
   6.78229672279780        2.44030722484025        3.95584752812411     
   2.96214346090959        2.64583401982091       0.155507546470281     
   3.30811102208279        3.00759079632731        4.26412443736846     
   7.11457290577154        3.46601016649209       0.123886062149486     
  0.991970967481802        2.65629189443888        2.17839262291128     
   4.99332842234053        2.81437597179487        6.43611371792090     
   5.02759990687785        3.00737143293342        1.79027536746172     
  0.983490823549635        2.75131774442927        5.60736866461805     
   3.06106465846537        6.62934714481672        4.07483931181942     
   7.13867529611208        6.49484996517496       0.194307002536232     
   6.76516306403896        6.91248334394029        3.88847442211518     
   2.85742209388011        6.96668817587050       0.185502699124811     
   4.81979222229768        6.56918667842927        1.83719627896027     
  0.844205033716633        7.11298682335896        5.90201553450882     
  0.849265792621410        6.81837873262924        2.30281483804666     
   4.92664820626329        6.72636524224452        6.40085743341344     
   3.05609068883422        4.80780117178881        2.07719846167072     
   6.90965881089113        4.74943981916746        5.65374356530410     
   3.32893977822993       0.952161082385572        2.21555601164788     
   6.85969708926523       0.848884237802534        6.45380753875888     
   6.74984890696493       0.823173185410227        1.81773470515046     
   3.11987386593453       0.895151501234717        5.80333583630530     
   2.88485823934679        4.88236478494322        6.22068373944732     
   7.10937932834163        4.98833802155803        2.34710579114223     
==================================================
     Total energy (eV)
--------------------------------------------------
  -275.712234656025     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.136204398909033       0.755608714937613       7.382140191447178E-002
 -0.958509418258517       0.525825088496097      -0.652921468351789     
 -0.185771931028078      -0.157735508694233      -0.862336483376512     
   1.58014155626050      -0.352633768263266       4.492893879846764E-002
  0.471884158249178       2.628611509463316E-002  0.817259301467389     
 -0.201868112420709       0.294732811129588      -0.265099296660384     
  0.760402340520478       0.912411136080227       0.272745451063396     
  0.968132052891791       0.334531608570541       0.217776595653378     
  0.955081646836434      -0.704035526739802       -1.81162957657417     
   1.29770113943609       7.499253380691955E-002  0.790918495815645     
  -1.40168311227070       -2.20008047713715      -0.497212055104149     
 -0.342266839364558        1.60221897872418       0.323459932279659     
  4.100583768913241E-002  0.375367703897816        1.50392420046288     
 -0.978417570070040       -1.27996596443746        1.33811848855092     
 -0.463572387198931      -0.507700052048229       0.418264085899334     
  -1.13358563071230      -0.117191793363959       3.733838105039290E-002
 -0.110935693676235       0.294778452826907       0.835592271092204     
  -1.48939419666766       0.499801256204303       7.831146872104412E-003
 -0.191144223645724      -5.883131126136058E-002  -2.25283786567756     
  0.153727225655440       -2.09773475074444      -0.116550570887893     
  0.183484725538275       0.746468735124537       0.733933050812459     
  1.653305815759556E-002  0.439408341274663      -0.643030951609097     
  0.135105176805435       4.795824605827373E-002  0.788209279519857     
 -0.448653704367459       0.615764423690722        1.42943198330199     
  0.286807258561457      -9.078559848727634E-002  7.090023087800224E-002
  0.140269943525617      -0.268058193998696       -3.52081590458299     
 -0.570762470182784       0.814162808526863        2.34799203162276     
  -1.16896135487269       0.356319714819983      -0.883461034665774     
   2.07676660432127       0.237105264492320       0.396676610388267     
   1.14380073742537      -0.816334530910561       0.660260089798576     
   1.41428918689846       0.993178506409984       8.499027752033969E-002
  0.787117698864433      -3.805422986611158E-002 -0.946779874311208     
  -1.18511059087678        1.11518352456917      -0.244903246651534     
  0.511026513022955      -0.274508933539409      -7.037747696478192E-002
  -1.23978966034512       2.088605980308088E-002  2.807305902576496E-002
  0.315131757547838      -3.475546981105778E-002 -0.378140532746208     
  1.188744433790802E-002   2.01490243891807      -0.584794517472811     
 -0.174095193895364       0.690889032734991      -5.231738647713082E-002
 -0.539851706059484      -0.456714918360037       8.089155327160669E-002
 -0.596310784278569       -4.33167609660042       0.466009605574205     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -37.1633140017419        8.45415677291596       -15.1534685228592     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   13.8515346703426       -10.6787103645434        15.2793541129278     
**************************************************
     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
--------------------------------------------------
  2.018894218687606E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.97814158482774      -0.170128507502911      -0.216339455275790     
 -1.774366596991269E-011   7.80938871714371      -1.463118953101506E-002
  1.850487724747918E-012  2.059191880658344E-012   7.87421809164985     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.07606018208985        4.80358288298438        4.06648602312715     
   5.02961618979409        4.74530421177694      -4.693282820747971E-002
  0.921562912936706       0.811032938134657        4.08079197199471     
   4.68946424427440       0.879256366804244       0.146563022404604     
   4.94724160032586       0.858019788477792        3.82975964047270     
  0.980668305392833       0.884178241092444       0.369291728902372     
   5.05896919207659        4.70699198629693        3.90001404066555     
   1.02793341381112        4.98761108017460       5.487581334048573E-002
   6.94544228117242        2.87953274204150        1.98027082868165     
   2.93320943845850        2.76248788872421        6.09642257508015     
   2.99208095190889        3.01866135578946        2.16377083258890     
   6.97539127586019        2.69472649277954        5.93983353724402     
   6.87388623089734        6.80775429891977        1.97864206927868     
   3.03307040733230        6.86831595123241        6.06048209107223     
   2.86356528251916        6.72245003058860        2.13791428397335     
   6.94169706625755        6.79344177268088        5.89398100795592     
   6.77662189096775        2.38672556316028        3.99208346447677     
   2.82274214372502        2.86471003544736       0.144360330307493     
   3.24220909726510        3.06824728995984        3.98594411742827     
   7.06854984354867        3.25152470271635       0.121752467762961     
   1.00125687298882        2.96615430385245        2.25064197797873     
   4.93160852044489        2.71569137299406        6.23262606954932     
   4.94863168591762        3.10899625922593        1.91335710510961     
  0.944492672422783        2.90752379253993        5.81011808482098     
   3.25949000145084        6.77575434913543        4.04596082117458     
   7.33041594744066        6.59594526613670        7.64412236521978     
   6.70210702513132        7.06105457481151        3.99132744979740     
   2.74432710988707        6.96701840976201       7.268089275731375E-002
   5.02723134085235        6.71173528560459        1.90911849507657     
  0.968073648904764        7.16159212912244        5.88871437910899     
  0.923336093179056        6.95934308503667        2.32023121321521     
   5.06481910287768        6.62885430289240        6.23514226112116     
   3.01420033074257        4.94271271656731        2.02775542359584     
   7.03914194105110        4.72326232373297        5.66067733615347     
   3.08159859939358       0.933866841839095        2.08030480814927     
   6.89151324091796       0.905626669132126        6.55168428124627     
   6.81921849773022        1.04050782502909        1.63827073594603     
   2.96522823818391       0.954686264568885        5.74952899113697     
   2.95074380174638        4.82107979032852        5.93696278408286     
   6.98541811749798        4.64879650055222        2.29774211281985     
==================================================
     Total energy (eV)
--------------------------------------------------
  -276.129119306192     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  1.280278245100870E-002  9.431019008061145E-002  0.646832304913809     
 -0.117240145465199      -0.147046512196219       4.211458798034400E-002
  0.320819890622908        1.46731506238650      -5.512581743037467E-002
  0.696323719331453       0.284715667412394      -5.147100879406434E-002
  -1.10642486695817       0.368369924751427       0.248152134396918     
 -0.175873915036637       0.755305249195149      -0.288813406555197     
 -0.125090568781632       0.655444436797001       0.804839270623451     
  0.135104994347265      -0.615521412771811      -0.254786417618377     
  0.266203543210017       -1.74950423997740       0.264115581659073     
  0.401859709430355        3.19510089150492       -1.28305380954537     
 -0.680043454462820       -2.17071809323892       -2.22301573235715     
 -0.645744826754535        1.34491929541144       0.568798613933034     
   2.02553208385470      -0.829222884820333      -0.468306009332517     
 -0.680250111089121       -1.79093469245144       -2.05169645258110     
   1.54145999958272        4.34485694309298      -0.339771491723568     
  0.831822916313050      -0.462368477109666      -0.806964783934892     
  0.329560618865153       0.405889364890101       0.332000742846493     
 -0.347001652262963      -0.154337985536087      -8.662174678394065E-002
 -0.251740553249923      -0.388556470521435        2.16136059725636     
  0.254226664394674       4.415812470845153E-002  -1.79834324561228     
 -0.401589833894233      -0.224858082171808       0.360532248353365     
  0.268669144439116       0.349349033292160      -9.355908259217896E-002
  0.507337479664147      -0.468152515352152      -0.239170333103275     
  0.302310089657309      -0.299764576489805       0.270963909522807     
 -0.277888053650113      -0.398131896310778       0.429255545856104     
 -0.140880943933887      -0.988438330800245        4.19476526408541     
  0.359821348616530      -0.105597816141294       -1.01019284087700     
  6.332111156945316E-002 -0.357726690833329        1.15027160245260     
  -2.10913531237070      -0.202074315215286      -0.627238304968365     
  0.464286365190698       -1.00070822256423      -2.600305593926894E-003
 -0.100182044976648      -0.469181262383757      -0.107468114784331     
  -1.66525013778574       0.465172372128048       6.139009250578101E-002
 -0.267259873182422       -2.78754668547287      -0.537795734249589     
  1.116906396483278E-002  0.208638963517624      -0.377331019594979     
 -0.265443381510709       0.742290837211121       0.415219329982654     
 -4.523475388664133E-002 -0.197493610787119       -1.12115259161133     
 -8.766678372193933E-002  -2.68306754110445       2.989835481047197E-002
  0.449040386943517      -0.893907321577135       0.119077616474269     
 -0.186541110336848       0.272556899709366       0.852244306101662     
  0.437737610350222        4.38486734097170       0.869197484258551     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -24.4814354736379        41.7064324301592        1.40232203508968     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   15.2231309982359        1.58092813458342        19.7457541580713     
**************************************************
     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
--------------------------------------------------
  2.040193918230904E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.97145600379175      -0.172095287299794      -0.208034891710649     
 -1.774239483809003E-011   7.80649836853657      -2.794869281039710E-002
  1.850335612880448E-012  2.055050791205990E-012   7.86986809035455     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.09594029682117        4.82653840439018        4.05799475622505     
   5.00296556098055        4.74695398398765      -7.608316468406921E-002
  0.904113517911468       0.799808670114800        4.07029429393192     
   4.71029733083517       0.866371991211512       0.165230649355767     
   4.94568244833585       0.867370462065284        3.82392655411740     
  0.990013045483848       0.885111016948979       0.364702515090161     
   5.08446370994518        4.71638821442929        3.89091970525192     
   1.04270814550256        4.99395633216032       3.281418710593416E-002
   6.94383369247828        2.85385585306113        1.96063354074273     
   2.93872507311327        2.75635524388544        6.09323421356931     
   2.96765123519494        3.01475809909567        2.15391439749532     
   6.96937046532141        2.71647013357860        5.94250059031356     
   6.88181922298146        6.80900120110777        1.97941376240371     
   3.02909536218873        6.86202983051318        6.06065777488737     
   2.84910528223430        6.71971136269487        2.13639426304307     
   6.93800382952136        6.80237888044434        5.87697287510066     
   6.77804444305793        2.39669577822661        4.04459835543001     
   2.75979933098818        2.90767252620681       0.159728455588537     
   3.20844607389626        3.05937969103585        3.96030814522420     
   7.06838419218722        3.17128705830630       5.696102437665696E-002
   1.01322301458595        3.02600066503344        2.28788862480925     
   4.93939857960927        2.71492051703799        6.18319228220781     
   4.94609740030295        3.11265056481349        1.95124543364133     
  0.928954445719490        2.93739334521213        5.88081198821206     
   3.28722100481657        6.78553582794903        4.09786157218394     
   7.36907613800983        6.58759212176194      -0.213198909116398     
   6.69977296773170        7.08980150938043        4.03223719504476     
   2.69875978686463        6.96511526031271       6.826548254069777E-002
   5.01514918172099        6.74747069534517        1.90830167254228     
   1.01811591594933        7.12880329319930        5.89670768809686     
  0.971106824863339        6.99021609213231        2.32217645214607     
   5.05786284054400        6.63521935014833        6.18493375188964     
   2.97046582793942        4.93879705469355        2.00908634790188     
   7.07350969703884        4.71996256413857        5.65289208860733     
   2.99522326431499       0.973629893091407        2.06746797710939     
   6.90381311470276       0.846869780134542        6.55116329177714     
   6.81986291168422        1.03898103944985        1.58930254591162     
   2.94638905184823       0.924740096896145        5.74734273672280     
   2.95178912847150        4.81700410144926        5.89938187066140     
   6.96507406916811        4.69826924262365        2.32522274316173     
==================================================
     Total energy (eV)
--------------------------------------------------
  -276.213543377944     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.100568511130438      -2.120144357031461E-002  0.687264847536752     
  4.995277910764928E-002 -0.211188972259806       0.244702579017689     
  0.475481308205756        1.67404015165604       0.311677174458641     
  0.506090634056606       0.340033992207438      -0.150213305335427     
  -1.24843203157561       0.457753939967392       0.222038510876721     
 -0.290484978078270       0.867381269328525      -0.417880228150318     
 -0.387007145925935       0.518746543947773       0.812688720019426     
 -1.951319336571946E-002 -0.807246237239660      -0.257784532375106     
  0.366412798417471       0.461166576799957       0.576598762527750     
 -8.540514728794709E-003   2.83392539157531       -1.32641587751869     
 -0.352772475138813       -2.00074573403972       -2.29547780491864     
 -0.480901731111842       0.383900980792792       0.896215057275903     
   1.98647783145509       -1.08913252730544      -0.486941040373647     
 -0.570969929496537       -1.94661482450479       -2.06343165961466     
   2.47377655065405        4.41288950219943       8.783417971336176E-003
   1.25844605689779      -0.895314140221110       0.798565826705158     
  0.280571764013989       0.246188784631145      -0.586207385127407     
  3.758798889961647E-002 -0.225459146658972      -0.492716342335761     
 -3.815107753316532E-002 -0.327208641346545        2.67687208484256     
  0.183659722091166       0.479204524948896      -0.807535307765612     
 -0.843810305507410      -0.363648877346863       0.259956237303516     
  0.136079577051431       0.277399804427829       0.120929176720973     
  0.327744847278883      -0.549609824547323      -0.491817938838983     
  0.556715702422940      -0.374510389199886       5.052434775691487E-002
 -0.456006726030532      -0.486608237107750      -0.781557886868681     
 -0.596056014148497       -1.02966265051655        3.53495704131721     
  0.351362324449022      -0.101440928921962       -2.04998953826640     
  0.436378066733468      -0.456302570871170        1.39922645988199     
  -1.92908602966496      -0.139826130051178      -0.606391784568214     
 -0.199629873817196      -0.902367384051508      -0.330885128756665     
  -1.23457074601525      -0.575924886611912      -4.354693211731819E-002
  -1.36438291114062       0.302343993048919       0.398615911875617     
 -9.537616858280902E-002  -2.51027256172426      -0.499876797021159     
 -0.189420952360901       0.349550234377169      -0.377965577736433     
  0.123436487416704       0.294624545362992       0.440599629677699     
 -0.156999216362302       0.953164173436081       -1.30568252799875     
 -2.427067897951687E-002  -2.61142684287891       0.413588361225040     
  0.543794600323757       0.204819967727056       0.299466064489799     
 -3.433344671326945E-002  0.133436802109681        1.04629374942979     
  0.524694479268228        2.44933333372129       0.183695094429869     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -17.8099890537588        35.2847491342509      -0.354386349331895     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   13.3120659260591        4.97048595128211        18.3681499641532     
**************************************************
     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
--------------------------------------------------
  2.040193918230904E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94472509874192      -0.147149614615690      -0.150600215583754     
 -1.775178411619168E-011   7.80699833046289      -7.198752331314509E-002
  1.853588727395246E-012  2.046707123250397E-012   7.85320686933133     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.17132484383527        4.93999941882207        4.05554399662696     
   4.88805149644829        4.77599877451847        7.68878432231362     
  0.855744804309010       0.818803394848291        4.04257891375297     
   4.81392704961621       0.840225641492418       0.238887411872432     
   4.90568916782748       0.947651801497726        3.81661758308562     
   1.02220370765999       0.929015291030868       0.326350987610646     
   5.17595480419476        4.80290794323987        3.89593214895618     
   1.11140122103966        5.00850276570513      -5.866780280621449E-002
   6.94623542366447        2.79130555356297        1.92481591858676     
   2.96334627336192        2.81456254735366        6.06040130304049     
   2.86398917445804        2.96466765627423        2.09405064799395     
   6.93774486814102        2.84511999949157        5.98003100634993     
   6.94183889717351        6.81889060402953        2.00027044035978     
   2.98987377388332        6.80416655383160        6.03640872544482     
   2.85006847040607        6.80927545056461        2.14542378795796     
   6.95927181363546        6.83521379953128        5.88629999645240     
   6.83811989494627        2.48488592527491        4.03011540464697     
   2.57744316543434        3.01029735777179       0.128870298815554     
   3.06581442498277        3.00818358486176        4.15536506272033     
   7.10051458530914        3.02030648874179      -1.047456838486789E-002
  0.898823672829337        3.17094131878795        2.42409197791969     
   4.93851768962227        2.77663895377834        6.03982630983526     
   4.94974256092208        3.02843393729926        2.02240409203290     
   1.01316678301958        3.00796573986538        6.13719922884292     
   3.30358202976927        6.77792645621143        4.08065580620630     
   7.33045588150922        6.46685678275478       0.224017924274662     
   6.73791764644042        7.22718461957180        3.93072027741928     
   2.62116762383683        6.92358814051244       0.218892640338762     
   4.79529065336008        6.88722151333794        1.86012270982656     
   1.05758555869202        6.86920188029836        5.84960890180570     
  0.902831804882010        7.02349005994778        2.35493021536772     
   4.93407561025430        6.70573956643452        6.12507764081340     
   2.76122948262413        4.85146217335286        1.91364094078709     
   7.13432295151481        4.82908926915995        5.59313751841621     
   2.68029695890800        1.07461125833638        2.11763839601527     
   6.91796560637702       0.864688841889598        6.36960040088715     
   6.85036911751777       0.812304429529902        1.50594658168803     
   2.95367116866008       0.934971638503977        5.81013073680550     
   2.94879563578852        4.83899050648566        5.95338156374613     
   7.00846959821208        5.06078705326423        2.42761397406048     
==================================================
     Total energy (eV)
--------------------------------------------------
  -275.884273590065     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.260192234800991      -0.411757632768880       0.479493336277690     
  0.277139501653212      -2.165126180170730E-002  0.855426637680404     
  0.830261575490869        2.23645401043254        1.42960661818851     
 -0.162422364060641       0.367049443385935      -0.991117816299227     
 -0.757528755243575       0.532039789688825       0.775488213886611     
 -0.757652362952736       0.545331149540781      -0.983561594500293     
 -0.981513717010424      -7.212692932801416E-002  0.537936742002551     
 -0.609121055399867      -0.898155307534600       0.142363822403337     
  2.080502697900020E-002   1.04616453206974        1.49519056906959     
 -0.866215851208456        1.39097616534160      -0.783559269657437     
  0.284634338864994       0.411675458282387       0.944592675621804     
  0.924897326853133       -1.04520721968137       -1.56861930293951     
  -1.12504546464460      -0.320907135499834       0.362164640514184     
  2.673829137442475E-002  0.569931663352963      -0.743266286807479     
  0.741092365834070       0.140302609885639      -0.296537952008127     
  0.105430368077083       -1.20204565188002       0.872506937170166     
 -2.521434724999966E-002  0.174864983287400      -0.594321854639966     
   1.33922502808427      -0.902085124348657       0.622036649797014     
  0.179890490633128       1.446847057686591E-002  -1.60321060606071     
 -0.281882761477755        1.12164434664057        1.27012129272027     
  7.787081338111189E-002  -1.13550637900241      -0.652056132085532     
  0.333085714985442       0.357423789299923       0.692743132199214     
 -0.449095289145957      -0.485441359796923      -0.677224739647014     
 -0.876948976299952      -0.347212957901999      -0.969310669809662     
 -0.525592872290460      -0.430186939615914      -0.524050631720312     
 -0.796128633881447      -0.364525223316404       -3.37683437747764     
 -0.213054453792269      -0.300774439747172       0.910686524192586     
  0.771694483913661       9.483528022784241E-002  -1.29850796707356     
   1.42910698790811      -0.336077810001067      -0.203248262912848     
  -1.06882186552567       0.211488355740945      -0.266381231773821     
  0.302717045138139      -0.468237820611649       0.127006220321413     
   1.02364813625874       2.913367714256042E-002  0.711755319557888     
  0.612364477590409        1.46675167098170       0.361977384275268     
 -0.782048029726582       0.206822201579358       0.204357333176315     
  0.845011333649486       -1.33328651434519       0.470436506573019     
  8.641647923543194E-003  0.485420647312643      -6.233645707069603E-002
  8.099202766653639E-002   2.56789983936132       0.771333251211739     
  9.530567081815537E-002 -0.374801786862787       0.674953940901730     
  0.371584461306879       1.926080234861188E-002  0.777233350750054     
 -0.149510359974792       -3.53932794150718       0.101661799020229     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -5.03295322924805        45.5124354381716        8.07880494298418     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   14.9518395723671        10.6375121776797        12.2260719699016     
**************************************************
     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
--------------------------------------------------
  2.040193918230904E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94178722951287      -0.134758836000620      -0.132592497713885     
 -1.776538581791454E-011   7.81180939691410      -8.138922948282459E-002
  1.854687689301420E-012  2.048473579363630E-012   7.84870038331326     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.18240172692007        4.96762321256365        4.06169988739098     
   4.86305025484165        4.78977600631032        7.67216095835382     
  0.851885717861271       0.839883850737277        4.04316365303604     
   4.83619459944245       0.839884686837244       0.251056684305259     
   4.88859432775953       0.975897385498337        3.81744020816998     
   1.02620776138904       0.947435059324369       0.308997209729984     
   5.19459466290023        4.82920125930714        3.90673570609815     
   1.12351849927374        5.00903943826463        7.76862935964279     
   6.95231682067580        2.79588554242385        1.92602146892931     
   2.96657155427400        2.84535338636852        6.04917726840929     
   2.84336845400219        2.95592580611422        2.08513989691235     
   6.93842257834807        2.87553084568705        5.98364333933973     
   6.95440020440586        6.82466025930796        2.00901850876342     
   2.98444420542200        6.79271541110402        6.02777939860267     
   2.86180022593634        6.84303209713785        2.14769339137580     
   6.96901741806970        6.83945346639976        5.90397610658929     
   6.86026250544994        2.51351091570928        3.98241064140487     
   2.58483175638636        3.00200005262606       0.128692321600072     
   3.03774307443757        2.98741407842825        4.17816073681611     
   7.09943102497349        3.04524761238214       6.370628517675037E-002
  0.850495778539500        3.15731182769579        2.42030075518404     
   4.94675523702990        2.80319610676408        6.04045782828103     
   4.94325013094378        2.98592627387042        2.00975589038980     
   1.02882278440481        3.00920824689144        6.15797813349164     
   3.28520043173968        6.76925342300369        4.02120743528990     
   7.26921114352951        6.43890711618169       0.276753278347707     
   6.74600553099504        7.25790412917760        3.88625295037582     
   2.64286860540927        6.91027888930818       0.233674644304709     
   4.77486999014843        6.91390496986190        1.84243171886974     
   1.01178588290247        6.81044816044795        5.82840983164743     
  0.869598285039379        7.01412489615337        2.37111658376072     
   4.94484978551412        6.73619107422488        6.15163263156808     
   2.73257447393199        4.89533851188177        1.90321458949266     
   7.11939858355150        4.87504352815766        5.58453984582992     
   2.64842725892841        1.04824472735175        2.14773556936085     
   6.92132387439916       0.939560218994362        6.32025802732560     
   6.86882333693863       0.810550747036071        1.53317769333405     
   2.96364587200901       0.960694169105681        5.85723659100116     
   2.95632687657462        4.85056008529114        6.00847992453910     
   7.03779791562042        5.06547923146971        2.44612469719743     
==================================================
     Total energy (eV)
--------------------------------------------------
  -275.719742408164     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.358092901873681      -0.650965075052733       0.226145106804690     
  0.409736827872295      -5.062459025291621E-002   1.06232641924677     
  0.749579090803467        2.20952267837670        1.54788115079161     
 -0.216923337335524       0.490420007806831       -1.23012313209985     
 -0.496854339445823       0.534882084583702       0.923571644759291     
 -0.636248478185085       0.449210068865758       -1.04581722741581     
 -0.903054473852087      -0.190514132103889       0.383162699283320     
 -0.775551488624117      -0.871197579263745       0.385549293305965     
 -0.644624237477044       0.827368595002092        2.07349764781650     
 -0.631561890098521       0.766480347541072      -0.169942069298161     
  0.326749675695546        1.00035456456571        1.02182730537598     
   1.02682055157675      -0.856052333341439       -1.17176741140877     
  -1.73250368532492      -0.341182833501718        1.05234628039209     
  8.047653077209045E-002   1.54340811163897      -0.743879670571480     
  5.982532902994667E-003 -0.371175331143239      -0.863751828178977     
 -0.360705506666448      -0.269255493972046       0.243623164983088     
 -0.252804984784450       0.177536299340347       0.142773880115077     
   1.23480443797355      -0.819992712405133       0.918144189178291     
  0.184209204134120       0.221039645510578       -2.32116237529746     
 -0.247759811168091        1.12177853705844      -0.612878161110596     
   1.33121512530395      -0.964603299224756      -0.555952459096955     
  0.355198218666620       0.440419716573523       0.549506763806504     
 -0.695271433332160      -0.326867407085706      -0.533317889640423     
  -1.27522057137906      -0.238954326186214       -1.00728989092108     
 -0.388814465921057      -0.350389861453343       0.756574778698653     
 -0.525090181096117      -0.475048986822978       -4.43754701162042     
 -0.395002515922111      -0.352994945381093        1.69219600151984     
  0.395558427490100       0.340674582133837       -1.68770007811250     
   1.79066564944324      -0.369941948711027      -6.338056035733922E-002
 -0.171850986462271       0.538623576273851      -0.119417579873513     
   1.31185107096780      -0.347207422999034       9.935508217542249E-002
  0.756955955405262       1.729476564352736E-002  0.466270308943449     
  0.668499681886057       0.414897470093099       0.499486952894984     
 -0.828098339942294      -0.538455108500403       0.335910991847346     
  0.834687632518361      -0.665541783656558       0.403929537339191     
  8.341141488876444E-002 -0.264776314634336       0.176691856229900     
  5.868467283896034E-002   2.95277661128595       0.493273630305400     
 -4.207017730391491E-002  -1.01689321657446       0.539682509195369     
  0.351244017630670      -6.526534115286081E-002  0.377845810606858     
 -0.385595372931384       -3.65013856088056       0.194994036291270     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.127508812977855        43.2051214476228        22.2837421892531     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   15.7080469339693        8.41619361206546        10.2325225365256     
**************************************************
     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
--------------------------------------------------
  2.040193918230904E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95480854362518       2.793156472636931E-002  8.535752841834368E-002
 -1.803735555808503E-011   7.92631551888078      -0.184082978532346     
  1.868227337836395E-012  2.113791933663495E-012   7.86263170305921     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.23246886367483        5.12052657746577        4.03930776044433     
   4.84511503554809        5.04880039978537       6.174652301016655E-002
  0.911087066294920        1.29136666869477        4.24731558204345     
   5.04858586586896       0.994145734766878       0.211927542680706     
   4.71606327824654        1.33408749991357        4.03057483260335     
   1.05733112762060        1.16066111887463      -2.586227084519689E-003
   5.15770138674173        5.17636513663987        4.10286488899704     
   1.09416342883970        4.98239951849350      -7.121566161070840E-002
   6.89020855193170        3.07503205395019        2.14990615809213     
   2.96440838739574        3.01883607972457        6.01246087077412     
   2.90820755739553        3.05361905444456        2.06021839662182     
   6.98183235775306        3.11158244070143        6.01706848210140     
   7.00104846820228        6.91110110893362        2.10344204706583     
   3.02136236882658        7.05722607027978        5.96031153501352     
   3.06208069522432        6.99729547038038        2.02178143035131     
   6.92903572862900        6.98444922813784        6.03511146380208     
   6.68827430336663        2.65043118073821        4.14077587191866     
   2.98994540469105        2.76960602492096       0.130152850176368     
   3.02346789142803        3.22836236722193        4.10230639280940     
   6.99921715230380        3.56032292745094       9.795409522009954E-002
  0.803888717985772        2.76334008708542        2.01281161055869     
   4.91759122741905        3.15879483311445        6.09584322150242     
   5.02168559081215        2.77890647478217        1.97766293356115     
   1.00696056710678        3.10978392311425        5.70536323179362     
   3.27760209437057        6.73602053613949        3.92854770990297     
   7.09249443701505        6.54167428563049       0.370565734615286     
   6.66927459748954        7.19034620769144        4.08634693077040     
   2.77180770199758        7.17722890062572       0.204986660842957     
   4.94177928890718        6.96395171070997        1.97131233691584     
  0.999207196698753        7.02140850465148        5.85119390135870     
  0.981622214180011        6.82820594695576        2.33365834203833     
   4.93907595971351        7.06026087309123        6.16669160565354     
   3.12326837287804        4.93988708598228        1.95885201696024     
   6.97716831598746        5.08111187218325        5.66439082221304     
   2.97842567735123       0.993135415431900        2.47501822942631     
   7.18944032830375        1.01632336206101        6.60827218375770     
   7.17271256376336       0.820087914846666        1.90747882033935     
   2.88614048134037        1.08787361482918        6.10078412633157     
   2.93850269959482        5.08334254107521        6.00255694296002     
   6.92902511004448        5.12524207788721        2.38266934646889     
==================================================
     Total energy (eV)
--------------------------------------------------
  -275.627623653585     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.247569982570617      -5.308024440009269E-003  6.660517448303020E-002
  0.638510780158067      -0.397896316894843       4.609586129303420E-002
 -0.134558593493326       -1.77570614715851       -1.45276704627723     
  1.766953681900460E-002  0.400126644501319       0.136403912004456     
  0.721168142846959       -1.19689785268668       0.696921355893227     
  0.236295212137521      -0.527627060734024        1.48913366074028     
  -1.04667121928573      -0.485512704504866      -0.202677678062326     
 -0.329285262501441       0.350979296342617       0.354465728063995     
  0.719481901461143      -0.296681264378780      -0.775467272343710     
  0.768172067422085        1.28302311568060       0.473618863111620     
  0.325687664887965       -1.87769485759359       0.592796933780353     
  -1.29142136682186      -0.197162492901359        1.36515328388480     
  0.460324680704211        3.34803304241820        2.53595509308713     
  -1.11566303598242      -0.595676641889997      -0.467002981964880     
  -2.12574520844782      -0.278533890303798        1.88670929526998     
   1.11045132606715       0.907445550588563       3.660124626222989E-002
  0.839677103656293       0.404653951633205      -0.595491286535752     
 -0.353585334832294       0.638504921519009       0.288538832101059     
  8.248743242788843E-002 -0.126283523255655       -1.49886702388445     
  0.166673169238674      -0.507964905515710       0.193949127639642     
   2.16610742387909        1.16798788913651       0.480519997216297     
  0.926576159428951      -0.254742620059372       0.248315221453386     
  -1.42807281884731       0.568823817292458       3.479797889772552E-002
 -0.797317914875107       0.501698705019495        1.07391182403875     
 -0.494793002965479       0.587949095182554        1.46741033994163     
  4.194841670707298E-002 -0.310603247787233       -4.89586347935915     
  9.586653629222851E-002  0.816386162409749       0.292159959484907     
  1.791415935069980E-002 -0.151531196307669       -2.48308342182232     
   1.49233890282035       0.255251042384997      -0.847474494962728     
 -6.720739679624184E-002 -0.245658999020812      -0.152542583310673     
  0.441284788633337       2.377283513378228E-002 -0.213526353810709     
  0.871475148529619      -0.170704852753778       0.674834513714113     
 -0.236026938173148        1.04570692923014      -0.631104284637929     
  0.328871847891577      -0.746604222964096       0.367974464921746     
 -0.594944575736010       0.474187142008358      -0.486068207075046     
  -1.65233120878084       0.642374388994486       -1.25539409353250     
 -0.744588812363482        2.19598536888260      -0.199128576088257     
  0.258818859644677      -0.263146687563971      -0.885680139236086     
  0.157256540320475      -0.505077525549914       0.902748504068990     
 -0.229939980177204       -4.70197567502106        1.34252710326665     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -13.7406079881835       -5.82158720006576        4.24161210821120     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.05627928883181        16.3129769680029      -0.612090786485631     
**************************************************
     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
--------------------------------------------------
  2.040193918230904E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.87563101428621       0.174046518078013      -0.104461038463072     
 -1.747833401869711E-011   7.77185980667241       0.133603406799710     
  2.029325406413475E-012  2.061813980686891E-012   8.02338498556659     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.745517973348586        5.00347582489657        4.19534457726982     
   5.17643084142422        5.36473966108626       3.764890972338059E-002
   1.06809568715060       0.925409907028001        4.07975153983618     
   4.89244144504842        1.44942042566237      -2.362840667835115E-002
   4.96197191484175        1.21418330734907        4.05176895292092     
   1.05781659283398        1.23814243872942       3.234125154906824E-002
   5.06218721396930        5.10080795206625        4.22843405785038     
   1.16591304115608        5.13703538992000       0.419334504153345     
   6.80185866767892        3.32821354582108        2.06291070672787     
   3.06320620731248        3.21381827123022        6.23640746438145     
   3.11579584886316        3.33130986806419        2.31930706797081     
   7.05238789638322        3.28717555612828        6.15988041215551     
   6.98382323758278        7.23048044115621        2.22324134595986     
   2.94298180235752        6.99035298058671        6.23796994075402     
   3.12114614085296        7.08271260377028        2.31802327064521     
   6.99534910193220        7.20299632893953        6.25888887018361     
   6.79628448276190        3.03449629861080        4.13571802153554     
   2.79051750806203        3.12270390202906       8.878703194147120E-002
   3.39731109387474        3.37082452131420        4.30749073377840     
   7.16937805239894        3.52957103728683       0.177473149492793     
   1.22844249960200        3.69325516180481        2.43736193391799     
   4.89885743163852        3.44552641734645        6.50025687032878     
   4.95946452336325        2.99767670814000        1.93644892211771     
   1.19485029128234        2.85028836624464        5.89612409062465     
   3.05788641018008        7.11425015121410        4.34540424184348     
   7.00641665371609        6.89472631021300       5.090111991181422E-002
   6.83887563219841        7.31423285603417        4.25984829675569     
   3.07694165483093        7.27978919310548       0.192581161385140     
   5.14442848805161        7.35008658937371        1.93077048278599     
   1.12428977133406        7.56459408465149        6.26511422952388     
   1.13024572402702        6.75292441228644        2.20833249511509     
   4.95147394809882        6.94628311121011        6.29440276818319     
   3.42858490872312        5.27232741075039        2.20816346180516     
   6.98214181963187        5.24712943210307        5.95618388089410     
   2.67820011939678        1.31829489692149        2.16293217120639     
   6.70799264622227        1.43063560295778        6.29057585449708     
   7.15270143685560        1.43336326377889        1.84502275791256     
   3.26707351618499        1.15045065319581        5.90439156504131     
   2.85798747356067        5.10076452941045        6.19813573003540     
   6.61013756011459        5.14978265431802        2.30641465777951     
==================================================
     Total energy (eV)
--------------------------------------------------
  -275.955180913836     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.735881077594904       0.332761382775777       0.867773723168813     
 -0.755491593551400      -0.573178138421007       0.809084326766923     
 -0.163805516786930        1.73650912762660      -0.481469202122320     
 -0.176617544686192      -0.942849253426489       0.206802220328352     
 -5.428934689997036E-002  0.281163801724299       0.429057969222657     
  0.272503171189900       0.318014499862211       0.856424326915468     
 -0.173757718354843       0.567287236699000       0.719385216274868     
  6.152725180498705E-002 -0.288648830055962      -0.459184742087328     
   2.55009479542868       -1.78153009080606        1.28333119153626     
  -1.22100425342958       -1.58899070595751       -1.55141862960931     
  -1.44208683335647       -1.10053279131193      -0.809017606023316     
 -0.880203445661810       0.271592801586294      -0.310711474698824     
  0.538654447717109      -0.552156190137941       -1.12200410314000     
   2.40358634852691        2.17701460499963        1.29322676543236     
 -0.487860681263951        2.17946941909421       -1.41588919180444     
 -0.636463077625370       0.951727260443906       -1.83875191037937     
 -0.115446581079331       0.454785535053376      -0.313235646216717     
 -0.149832196557374       4.268101850025435E-002   1.60389547176939     
  1.177347465280812E-002 -0.306318508901126       -1.49082437072982     
  0.495086176692195       0.243703251432279       -1.21399303252266     
 -0.989172764044395       -1.00842868013278      -0.703234397262648     
   2.52143597062842       0.311645341011616       2.495936935882687E-002
 -4.080470635522512E-002 -0.290791833779189      -1.446053282332107E-003
  -1.90158374484754       0.368751194711381       4.458029115636155E-002
  5.888348027085277E-002 -0.639102569435440       -1.97477723115099     
  0.962563945609007       0.420651626182769        2.29675287296731     
  0.489275083544214       9.532654211128226E-002 -0.844427118192233     
 -0.441085757837160      -0.540860946695324       0.445994788465877     
  -1.96692979057896       0.501176380412874       0.818651928743205     
  -1.92283022445930       -1.62767609941645       0.281156667585148     
 -0.359815437559551       0.378829520947195       0.934173784043338     
  0.627702150497750      -0.183692779923871      -0.480943352461196     
  0.562606551521756       -1.77024579432656      -0.356312845446763     
  0.687892479662656      -0.667835378224643       4.305918456109939E-002
  0.641055134085200      -1.226049226546325E-002  0.484997051673835     
  0.176355632833399       -1.13890199420287       0.383865148896458     
  0.582659314827986      -0.864723460821538      -1.182863375078565E-002
  0.291354066558096        1.79542467810506       0.649893942429475     
  -1.04948954630017       0.173717106921431       0.505159467261451     
  0.254483361393844        2.28160248566004       0.396726779684619     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   4.14182284265013        32.9817684159450       -16.4508995941236     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -14.5355216800201       -10.6554554644971       0.667751739380272     
**************************************************
     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
--------------------------------------------------
  2.053488356538284E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.87710922776591       0.161641303470234      -0.122851981165418     
 -1.749418536926844E-011   7.76284931431170       0.143233218697032     
  2.030627618085669E-012  2.069398106977466E-012   8.02419960847554     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.745482846480603        4.99954932600305        4.19792721854784     
   5.15114948179558        5.34992392030494        8.02569838632116     
   1.08059954125680       0.918801252204248        4.08488280930335     
   4.87563727920035        1.45098526207818      -4.486325218307164E-002
   4.95194366102623        1.21473279774914        4.01926300578157     
   1.04547188024565        1.23909266456434       3.535315770383402E-002
   5.07996709276988        5.08766381943465        4.22142515011466     
   1.19768911074429        5.15647525360389       0.402206838489879     
   6.81179943027568        3.31776750871223        2.05645887845013     
   3.05886441239578        3.21854210702307        6.19623854014954     
   3.11249811020265        3.32764400121307        2.31356874057961     
   7.06179320722141        3.26607997550735        6.15303346909346     
   6.98858657311883        7.21788303113673        2.22673782831508     
   2.95121104292440        6.98207606056136        6.25160570590150     
   3.13793680730883        7.05723764510708        2.30702627479157     
   7.01087990748998        7.18798708511499        6.25149390858720     
   6.77785486195629        3.06021034648468        4.17637816787439     
   2.79514425156578        3.13863375645869       0.114761102694157     
   3.43094105087252        3.31599915020450        4.36219404972246     
   7.17496530242002        3.56978324403847       0.162625107973485     
   1.23057957862228        3.69535672550852        2.45588333138503     
   4.93276095490333        3.39401315717692        6.54224887625119     
   4.98275388348409        3.01484950290287        1.85169658165707     
   1.18416480926965        2.86740305891570        5.93618674983527     
   3.07166033301496        7.11706962546929        4.34581419114223     
   7.04423440014440        6.83775914701847       0.127747393470998     
   6.84457226252878        7.33554465555023        4.25834704281988     
   3.12945446069548        7.26838435164392       0.253117360012194     
   5.17490090664569        7.31526115932168        1.96433489975005     
   1.11769746898763        7.55512473439859        6.25227856606517     
   1.11288884503838        6.77804170367600        2.24707717238925     
   4.94101913443580        6.89186237565268        6.26357437244198     
   3.43734074860083        5.24065055541503        2.21391595043968     
   6.99428569750802        5.26094290728101        5.97672361683023     
   2.60258892302172        1.31329926579080        2.20555946815567     
   6.64309742297576        1.37533963671142        6.22923159046183     
   7.14030129826590        1.37295597316734        1.77727915583272     
   3.32796850565564        1.16634182786063        5.92249424957171     
   2.85039405420778        5.12387378612078        6.17732481596894     
   6.59184642159063        5.15283056880886        2.28604441610193     
==================================================
     Total energy (eV)
--------------------------------------------------
  -275.942599674385     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.631192674042419       0.520129687055000       0.987324144011426     
 -0.415672560162649      -0.635572051289398        1.09880068895282     
 -0.214515134165210        1.75049349236219      -0.585967148575972     
 -6.726957594791280E-002  -1.08432323190041       0.298184361865279     
 -7.598839429602517E-003  0.154928815474388       0.551343503157526     
  0.380214371249176       0.326171195551569       0.911737181008766     
 -0.215149445569575       0.647367654018086       0.759227750887096     
 -9.200875355398283E-002 -0.339833822728472      -0.226713821270401     
   2.74467349387949       -1.51492427283627       0.827543623827388     
 -0.417302035739272       -1.66089386506624       0.588862110352236     
  -1.01298631197192       -1.55682246240045      -0.945676387964987     
  -1.31234614293048       0.280317685061637       0.180069194734821     
  0.827477909224160       -1.11019211863450       -1.31449951600493     
   2.54124707948938        2.92954801521887       0.855348340667585     
 -0.865826445067711        2.37302016330477      -0.915045417268804     
  -1.04864052975469       0.879533433353340      -0.529408979429841     
 -8.308183470649307E-002  0.366211290001483       -1.03968851909411     
 -0.167356131409162       7.747434990459449E-002   1.10935161674285     
  8.414071067795223E-002 -1.483763139066745E-002  -2.99201529311287     
  0.458441457005192      -0.173293599677951      -0.842947979135551     
  -1.08158850354477       -1.02003709619629      -0.712433674795970     
   1.68782958082961       0.602245079489105      -0.373755349027182     
 -0.639370377586927      -0.308358941491156       0.478737476329932     
  -1.68913733564347       0.225801339705313      -0.144063992032244     
 -1.084103444285953E-002 -0.635222614934098       -1.66278037015778     
  0.758474666404400       0.725177230907325       0.693670318593491     
  0.481103857169874      -6.479366016615681E-002 -0.881854917920410     
 -0.660791080755745      -0.583763538599938      -0.131769666495180     
  -2.58794312316534       0.649080089520136       0.697838896025892     
  -1.63639947492900       -1.66605853778693       0.686467586141350     
  2.872280288554768E-002  4.375499774966448E-002  0.780217998159055     
  0.802689769483993      -5.337111209654840E-002 -0.451141359279304     
  0.499902058416445       -1.31293413631952      -0.256887466902917     
  0.835272570422320       -1.16983597809633      -0.161350867767462     
   1.12047146402282      -3.529739189344815E-003  0.189775677867523     
  0.598477814702919      -0.448462261671970       0.514083919401552     
  0.524130500093846       0.292461025218394       0.176855714404245     
 -0.142087056685715        1.41210872061286       0.713289598096025     
  -1.07139687090141      -0.564497078849247       0.490234950805060     
  0.436132062878885        1.66651939557460       0.590134348248788     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.42382193493509        36.1214935420795       -28.1087641704066     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -14.4236870244469       -10.9344521361654        1.55808937531571     
**************************************************
     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
--------------------------------------------------
  2.053488356538284E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.85484800717378       0.238072560583520       0.135384429363143     
 -1.782024183867519E-011   7.87926516670733      -9.460188248896650E-002
  1.992075452037317E-012  2.464448778736796E-012   8.02638672459622     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.05519127093549        5.47801875552052        4.06589453553179     
   5.20957021458660        5.66598202559391        8.01638008237497     
   1.15983982411733        1.44597962967667        4.04080196577971     
   5.16614703390218        1.76148203989779       0.128423686406715     
   4.86938043982676        1.75456177699747        4.19240160895249     
   1.43113134298671        1.41922039729396       0.242749317374673     
   5.05799465067251        5.61587452965220        4.05963767069055     
   1.62962506426921        5.53626699813763       0.157624256976149     
   7.13571389112073        3.69379211214476        2.01530431596243     
   3.10740390740923        3.53476359565101        5.86386806074402     
   3.21780425080918        3.64243670313001        1.90520846655539     
   7.04894481394835        3.73031169553806        6.02780399024495     
   7.15101823850628        7.56345200247681        2.10660806941120     
   3.27894990546454        7.48765934156893        5.91147270377896     
   3.33783895349804        7.56209063079593        2.00291209784392     
   7.05145950516013        7.72601036233722        6.28641205839128     
   6.93895549879254        3.56528415482378        4.01330109378621     
   3.20414254309405        3.08924226669660        7.91192627395343     
   3.20708007463089        3.65366765238782        3.87403099168510     
   7.08139330786393        3.77829853346225       0.112095991062482     
   1.17637374817393        3.24477218416788        1.81955131228154     
   5.13869839867330        3.39924323170421        6.14273813191199     
   5.21531346023888        3.78843090892089        1.82448210205136     
   1.08565364897249        3.63069167567846        5.84775149119270     
   2.93388285073920        7.33177489376361        3.85148574488467     
   6.93174285852693        7.44809603779489       0.182411347983888     
   7.39375599298821        7.64286733537837        4.25706866790543     
   3.65743670531991        7.75857585368325        7.99433191960760     
   5.17520016565955        7.60230869591334        2.37249867057096     
   1.33234147310077        7.32765132120618        6.11303973018815     
   1.20234646273941        7.39043454938329        1.96251221606377     
   5.20164093408700        7.76530280314100        5.91709887531053     
   3.32823863454676        5.57935921417427        1.76052806687538     
   7.08110745866230        5.75040690973704        5.79418392073860     
   3.09695284827463        1.72735875451073        1.98822625820191     
   7.33178127570211        1.72608683285036        6.52662771157182     
   7.22423426615156        1.73200240078412        1.98016184510772     
   2.87960834460202        1.48004117403161        5.88607524514419     
   3.62316289288348        5.62757092951773        6.24255782683636     
   7.23017572004175        5.52687950643966        2.36310360656017     
==================================================
     Total energy (eV)
--------------------------------------------------
  -274.988600996749     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.413549590027532       0.291202514087206      -1.471390992983981E-002
  0.547239518757288      -0.516628011152617       0.260094696648764     
 -0.435442150845553      -2.290698904347067E-003 -7.488079731627009E-002
  0.814013652499284       0.158562213574027       2.850043911799536E-002
   1.03675133494657      -0.278831721199429      -0.576934900662046     
 -0.723172925045189      -3.434334413289794E-002  -1.32815631186209     
  0.676786435224223      -0.194154716943332      -0.140858299899018     
  -1.49107117503308      -0.112619100279141       -1.35667876423503     
 -0.143904055319302       -1.38943376548991       0.269900172309290     
  0.751840320056086      -0.186195912557213        2.46362784818881     
 -0.145919319405164       -1.33946331818087      -0.117288601360256     
  0.515496744370797      -0.343131574139194        1.32970277396539     
 -0.672044078407609        1.06041023296324        1.22159846440338     
  -1.00662811382742       0.666013983889397        1.21309098285792     
  -1.93511684741657       0.146566201624846       -1.31403545780138     
   2.59643832153332       -1.02328828548703       -2.64394598523604     
 -0.149327693522821      -0.552144797306643       0.732963690756349     
 -0.698123242821451        2.18927244602098      -0.176702058119344     
  4.989765459685351E-002  0.661055019284891       0.641256918224569     
  0.231544149369893       0.785099691630007       -1.31513763162447     
   1.12667028929065        1.54412842613405       0.691258075177543     
 -0.375272861240273       1.627266650821654E-003 -0.575455985296546     
  -1.11549590660719      -0.268446690238025       0.444188211098520     
   1.12063626999503       0.263889106669221      -0.213954255059253     
  0.452413305077871      -9.379102747249966E-002   1.92669142053090     
  1.604327064020503E-002 -0.348878877142718      -0.218905637023036     
 -0.497659154177903        1.09248085784056      -0.963626505009590     
  -1.01248289682498      -0.758009532065213       0.149850068797962     
   1.38877475340878       0.125990644310677       0.232509428511758     
 -0.867390437497098      -0.806016845344923       0.933272981284145     
   1.14827449528796      -0.159591903926467      -0.927073421389870     
  2.661976700664512E-002  0.472770986190540      -0.650801012488518     
  0.241711524485040       0.699284500203343       0.119762013350071     
  -1.14528088859042      -0.919218043130900       0.827123989889739     
   1.06050453659238       -2.11970438564702        1.36127954324653     
 -0.291435612494792       0.212676060718976      -0.470650693071294     
 -0.696523042781282       -1.17781201187831       6.247967334827693E-002
  0.219931042297453        1.84980425267156      -0.925134731868393     
  -1.00648236000605       -1.94254031959820      -0.701856760551378     
 -2.659983744656929E-002   2.34750101315289      -0.199136613675184     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   4.40474372551611       -12.6454635449452       -53.7037460199621     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -17.4963160105909        1.55613378201398       -3.57482968955455     
**************************************************
     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
--------------------------------------------------
  2.053488356538284E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.84974411502070       0.236278084686013       0.136734059085134     
 -1.780326196546372E-011   7.87160686188330      -8.380665060328851E-002
  1.995740276783043E-012  2.471271460120831E-012   8.04291797070260     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.08770419983357        5.46203343302002        4.10944061683423     
   5.22125694452706        5.64678136358388        8.03901587567725     
   1.15947689004871        1.43575167695348        4.03464606825727     
   5.15484156157139        1.76883107094416       0.144714563891378     
   4.88541030772531        1.76819240262241        4.18918915498554     
   1.41921511579883        1.42660817782760       0.257083002154389     
   5.05466680214868        5.60245510728034        4.06567216545559     
   1.63678249933855        5.52868043227003       0.155788225460649     
   7.13993426824703        3.69580925386233        2.02780096308261     
   3.12596538239601        3.53581545218559        5.89310851245863     
   3.22254250032790        3.63068986852327        1.89106233406945     
   7.04419169018753        3.73594841354292        6.05322388632951     
   7.16217914433451        7.57092372647794        2.13506243447194     
   3.25683086953464        7.48032127556908        5.92263434107564     
   3.32144145803020        7.55111228060949        2.01017072952593     
   7.03748118522363        7.73929780322714        6.30636529366772     
   6.91270321012969        3.51119532969126        4.01540442228637     
   3.21669231881404        3.12711251533667        7.91343562882489     
   3.19961004759194        3.67994412706937        3.88586167154567     
   7.03010201321086        3.79180124850676       0.111443111398140     
   1.11406600991095        3.20212856657401        1.85446877699164     
   5.13301816894258        3.37351830344097        6.15627322079748     
   5.19220240351294        3.81552641845164        1.82683333784843     
   1.12035723196327        3.60996551886644        5.88939164421196     
   2.90865138475919        7.32237272073690        3.85325276970731     
   6.94887348549699        7.44557365975202       0.217721400154795     
   7.38007988922227        7.63339366293143        4.27284579726449     
   3.61634216567148        7.71996007185696        7.98291779558952     
   5.12502284713477        7.61891975026177        2.34149250675670     
   1.29220149315198        7.32809769189296        6.13714919257212     
   1.22703491126617        7.35926548636280        1.98071134327725     
   5.22157161213836        7.72441603246796        5.94977679886906     
   3.37429884294198        5.59506423587432        1.77328870890396     
   7.13308710192230        5.78226704017475        5.76337899652669     
   3.13389807414344        1.70304413273355        1.96731137034833     
   7.34320550628108        1.72042437015026        6.56475900381104     
   7.17559498166193        1.75174791544737        2.01517347898039     
   2.87281610033750        1.53002810774149        5.94199975076526     
   3.64244378441472        5.65818700481366        6.29024014977249     
   7.16706883915472        5.52970665762520        2.36873220524198     
==================================================
     Total energy (eV)
--------------------------------------------------
  -274.673186204931     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.314570762318180       0.328276980550550      -0.336285286061295     
  0.570874329603911      -0.312334344052760       0.430565549023571     
 -0.382958413591302       0.107746542291328       0.115763867765586     
  0.753229755728142      -6.069446435975753E-002  3.059734493514377E-002
  0.948478520717697      -0.292795619080974      -0.582081374803041     
 -0.632514004055071      -0.125957790439953       -1.50489560433734     
  0.690498727388235      -0.118534256536617      -0.242221533699914     
  -1.30274967065940      -8.664020623474654E-003  -1.24890792614382     
  -1.58155470614135       -1.13586605558107       0.248883661418694     
  0.585481210314478      -3.928694984674641E-002   2.10474835721934     
 -0.235835634253160      -0.764702602937567       0.352486201545359     
  0.971441046837920      -0.287422668366113        1.07792141524734     
  -1.14768316847531       0.852997702449472        1.16893094919096     
 -0.764039999784828        1.42287012299987        1.41872155219233     
  -2.11797153113556      -7.003145280167829E-003  -1.58739528336429     
   3.15911422770931       -1.49023345753716       -2.10979467752975     
 -4.363366134904845E-002 -0.324496609485084       0.965712585703223     
 -0.844856722952984        1.97742724955005       0.193659093914226     
  4.582335131572388E-002  0.455737698304030       0.516431422186605     
  0.399726361195529       0.717624963507788       -1.21064429111436     
   2.68800443368521        1.50849294849169       0.605764204132780     
 -3.892127164189643E-002  0.167868431320167      -0.619525545773434     
 -0.927867981728481      -0.477236258036656       0.448910167903052     
  0.342396071048712       0.403808744625939      -0.236223955966594     
  0.522714608890573       9.205000897296419E-003   2.12178115451693     
  3.005938496443664E-003 -0.297007515432083      -0.779351863719416     
 -0.472315587510361        1.28472846173629       -1.08588459265182     
 -0.920666084470859      -0.435896042614238       0.427100599840220     
   2.36060131424497       0.188748274935386       0.466392486262177     
 -0.181011675811591      -0.701264746592022       0.783767588288428     
  0.746717581897394      -4.293279297548422E-002 -0.965520278733806     
  -1.04421227845858       0.641533615716962      -0.795044893785291     
 -0.115731488577712       0.247392752412248       2.476341103772557E-002
  -1.46039025590967       -1.58635790918724        1.20946750004597     
  0.728120489188133       -1.61482377588878        1.29944385786556     
 -0.392685338167530       0.655689162668880      -0.494593540717243     
 -0.628935526702544       -1.70282487334435      -8.854930847284460E-002
  0.300429065496425       0.829466024589211       -1.13821110729812     
  -1.16844468333704       -2.39340148748436       -1.01959440692906     
  0.265371495404919        2.41985536813270       3.699449767959264E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   10.1770337960646       -9.85278094846690       -61.8378900518609     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -17.2401471295584        3.77440285801018       -3.05440949559795     
**************************************************
     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
--------------------------------------------------
  2.053488356538284E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94307276680680       7.606838729330936E-002  0.112591274313971     
 -1.795570779411829E-011   7.95730260155155      -0.255651381992979     
  1.900302275530548E-012  2.299801215863798E-012   7.90525020910793     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.08972415866693        5.82997115531299        3.64664232057556     
   5.15346386168497        5.61311190117290      -6.627478171571388E-002
   1.39341236202383        1.66198702103830        4.05070732253213     
   5.23377917385695        1.84109799165212        7.82508494253466     
   5.21767022919037        1.54390402433943        4.39678472434447     
   1.45674337721499        1.86986996191089       3.035390959626052E-002
   5.41099274235363        5.60262401018159        3.98923921824196     
   1.35193242075519        5.63434795014972        7.62176372192637     
   7.20919714679642        3.73997491022378        1.93097498179584     
   3.15583333388923        3.73858894400178        5.75156657733124     
   3.19141478771167        3.64100968153982        1.72078338698429     
   7.27445157400045        3.77044502142768        5.79175037901176     
   7.29660506066800        7.70146002300787        1.89351168696141     
   3.29713859365237        7.68438031037212        5.69770012601659     
   3.30996551029853        7.68013764866053        1.89312693347753     
   7.28643225049514        7.75959349319975        5.89782916431369     
   7.40297922441490        4.07063912806469        3.81367429581065     
   3.20400167218990        3.32984222270051        7.72565190069415     
   3.19580703757032        3.98223108747380        3.85425803045024     
   7.41316176707752        3.36390043377260      -1.598731253233193E-004
   1.37282354593048        3.24501707652119        1.91727117095625     
   5.23164642374482        3.78245263832743        5.80855170890792     
   5.09620682084635        4.17263455706068        1.68536066141159     
   1.24598360824634        3.81002595676573        5.48865292620191     
   3.75928553492960        7.40268250854691        3.97527244995065     
   7.68252425510385        7.86958326774678      -0.141325783426115     
   7.26833361250457        7.46582169598342        3.86434303338179     
   3.30966791587081        7.78466978081239      -7.565288457982747E-002
   5.24874551131639        7.31797844427244        1.87918542361051     
   1.37901251578236        7.67797199323057        5.59272544515240     
   1.29177846737093       0.238720380435076        1.99797143228518     
   5.28527605113424        7.86077003848367        6.14847579503746     
   2.86457104215337        5.70799243923970        1.72693669053738     
   7.33830899449045        5.74559547247861        6.16827365564228     
   3.55844418953675        1.69646443752267        2.29533689995614     
   7.23880609295973        1.80666604744196        5.93410750571900     
   6.96649224944077        1.63935344591564        2.46631384968960     
   3.11178290575091        1.83029987746260        5.76751344797584     
   3.39187397023798        5.81684959434798        6.01863941174619     
   7.73912063836177        5.79466000344518        1.68983912375844     
==================================================
     Total energy (eV)
--------------------------------------------------
  -274.832694781540     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.72450832847477       -1.01334731943865       0.518977459731881     
  0.320636473757926        1.37622147320912      -0.998470695099410     
 -0.855009079923594       0.468702431774381      -0.805416200591065     
  0.404718383817814      -8.479198952463672E-002  0.895821325786032     
  0.636838415578827       0.479689565191659       -1.56077695316768     
  -1.40327833151890       -2.65246593542254      -0.831112061534400     
 -0.742834980022413      -6.711786786932451E-002 -0.391507073283574     
 -0.162253737982864       0.688064357303920      -0.132510145248162     
  0.761087743005412      -0.644821955217357      -0.589836660374531     
   1.56376041674847        1.54320603221978      -0.787116485519149     
   1.20125215667548        1.64677156750828        4.35180506772908     
 -0.265163002013662       6.462430347307366E-002   1.44610280586150     
 -0.203065731780729        1.39445867958135       -1.06290778521325     
 -0.227075827059591       0.498692282838391        3.77413970626429     
  1.582677278422180E-002 -0.123412390267436       -1.32775867184820     
  0.492932575106423      -0.449991808801528      -0.349332461329196     
  -1.01218867501681      -0.164368815628937       0.567485870676356     
  0.671455417043473        1.27783014644654      -0.360875124254524     
  0.515432877144358       1.943570515451437E-002 -0.600869878771735     
 -0.703846679470354       0.934787950952542      -9.797088654595242E-003
  -1.64853923129694       0.563255454054227       0.308987908617590     
  4.211743582517712E-002 -0.395768787687956       0.310957395338008     
   1.43533699065452       -1.33475308711105       0.968620983220648     
  0.127863774193257       7.972261854056214E-003  0.825720572665733     
 -0.618171948864660       0.679891080636120       -2.85725219085492     
 -0.831945464418939       0.269493938089987        1.07407837031039     
 -0.816355704537681       0.252632765501100       0.372593600618270     
 -0.357456395729847       0.483681842637070      -0.183204894944140     
  0.847473992446012      -0.142114764371165      -0.270850675387425     
 -0.822270634353566      -0.153514944759611      -0.596526393105443     
  0.460025395233584       -1.14150488593595        1.04051038100918     
  0.880862808424548      -0.214243601624175      -0.696117665048510     
 -6.989674646307789E-003  0.159087148017065      -0.335043729865964     
 -0.716877253910957       0.309126916404368      -0.344331999423519     
  0.370333352264471      -0.448801549042348      -8.683833482956921E-002
  1.429856325977293E-002 -0.783863036835920      -0.820624791550202     
 -0.556362865536552        1.02025943604875      -0.507335908414531     
  0.420365314667394       -1.64283207050874      -0.273938969463467     
 -1.815347234437019E-002  -1.83140129213946       0.333790317112512     
 -0.934231428597678      -0.852444180956630      -1.664804898649013E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -31.7771281020294       -46.3072360701578       -12.3681483477943     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.01493176433110        25.1236940551985       -6.27703174934347     
**************************************************
     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
--------------------------------------------------
  2.053488356538284E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93965977114432       8.292057924588457E-002  0.107321192150900     
 -1.795634321563541E-011   7.95671151010398      -0.262240603841955     
  1.899229920484729E-012  2.309329021984347E-012   7.90804154626954     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.08048030902105        5.82855758509273        3.64914192314192     
   5.16417645145362        5.63911725030111      -9.619277731360373E-002
   1.38486078661764        1.66925742651757        4.02961339492214     
   5.22416051318279        1.87563814731677        7.83230416126228     
   5.21310733567477        1.55210385575345        4.38809783628964     
   1.45740455076884        1.84382876862037       4.631125190394721E-002
   5.40665822781886        5.60141645133559        3.98574630524039     
   1.38021304068906        5.62929470382011        7.60649369613210     
   7.18971990797674        3.75484849452376        1.94657439757519     
   3.17172039113897        3.74744564620537        5.74982944762407     
   3.21802686447989        3.63674188115774        1.70891449724471     
   7.27288911340916        3.76841023362100        5.78592779571907     
   7.28196396344220        7.72405668679863        1.88527517998340     
   3.29040839184477        7.67599833075013        5.70113869160852     
   3.30216234609870        7.67494663516703        1.89744728207076     
   7.28694600815749        7.78248055418768        5.89750315533248     
   7.39458352611683        4.09445111473391        3.80573010234481     
   3.23802673301626        3.39966827902270        7.69982834986391     
   3.16024068764745        3.98151346171822        3.87409806288312     
   7.38330943183850        3.39634233376017       2.776164477778481E-002
   1.41192591003516        3.20838995897761        1.90781808106694     
   5.20947063373243        3.78749945263516        5.81735774271597     
   5.07208728439221        4.19381101666614        1.68447339956216     
   1.25452986277760        3.78371205577302        5.49801110170875     
   3.71802878381625        7.41817803059996        3.95203689868651     
   7.66432227761000        7.89360192346428        7.72106400383378     
   7.23875466881594        7.45048466406507        3.82633568233828     
   3.34313162277632        7.79579873283421      -9.807592739950433E-002
   5.25713571424893        7.36146459316489        1.81053522589801     
   1.43957295658734        7.72961016528764        5.58878299980597     
   1.27913094457649       0.183352862529207        2.01104750178287     
   5.23276194310125        7.83904594858182        6.16513070484415     
   2.85633418941677        5.70520995238848        1.75615442009562     
   7.34041407627285        5.72454559824544        6.20627887786685     
   3.54263321332854        1.68686483838321        2.34272572094943     
   7.24396777513325        1.83278910375395        5.94611238688653     
   6.99072497020932        1.64476365962414        2.45120051696280     
   3.13443396173886        1.83302179285494        5.76961132125559     
   3.39389892985949        5.85747960767042        5.96733569923509     
   7.71809056949515        5.83567989585795        1.67702849121581     
==================================================
     Total energy (eV)
--------------------------------------------------
  -274.562051961944     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.77993160113219      -0.949282674808310       0.464430346162547     
  0.396997230311989        1.23828696597965      -0.867100904675816     
 -0.623490498671848       0.549258557956961      -0.607232804891426     
  0.456399911863451      -0.335364578947772       0.663286999232135     
  0.544311077519735       0.367697586147991       -1.37572204678118     
  -1.09409280384509       -2.19028135097967       -1.07271343202525     
 -0.894714119079597       0.128292292862563      -0.344797654505401     
 -0.360531162939190       0.606888535838022       8.665526584179975E-002
  0.968153470704051      -0.583547240904947       -1.10432001841598     
   1.32633831921585        1.37969771485637      -0.983209062177910     
  0.597226757156956        1.61542184406299        4.46504070226896     
 -0.191692289208206       0.479071577073437        1.63758884069721     
 -0.226794535321526       0.890966112812679       -1.20025852912334     
  0.604973459050321        1.35688526602139        3.50480943618815     
  0.148579412640090      -0.169687658360524       -1.37231845930001     
  0.134804937692977      -0.721959895882591      -0.824051662169663     
 -0.948070619633843      -0.273668775363638       0.865001557987589     
  0.184909200730384       0.851334105818145       0.136957130552042     
  0.699672217886212       4.572782723892489E-002 -0.968051182207553     
 -0.529955704755380       0.662799695007424      -0.187476183296765     
  -1.98422016985215       0.690634023870785       0.414293935664665     
  0.420257958944220      -0.307832795707956       0.207293391357608     
   1.94065806649684       -1.10583376816366       0.965789772624394     
 -0.207893539999766       3.977905779693528E-002  0.824616115475295     
 -0.381374551641739       0.580185581748571       -2.78872219056237     
 -0.600705486773793       0.297982547175458        1.53781085954000     
 -0.757698989835090       0.403008859041026       0.947097025550578     
 -0.669896457624213       0.436292845008850       0.195181078346085     
  0.657631927626648      -0.213775640765385      -5.102245138892787E-002
  -2.13501026770217      -0.299482758513406      -0.663214393042810     
  0.630046247341106      -0.837142178942105       0.889738479236438     
   1.68030882645726       8.007603824353249E-002 -0.916105245971817     
  4.433168241619274E-002  0.151423450181819      -0.514946758416905     
 -0.679990675654220       0.500693180951417      -0.540485968009518     
  0.403419921342260      -0.330464368210229      -0.357394124059517     
 -0.150787226891530       -1.00913068490523      -0.917006700146437     
 -0.694877730811256        1.35524742382820      -0.338014212557770     
  0.366667971721320       -1.69315278124985      -0.228006250514515     
 -8.070787145819470E-002  -2.51245548518703       0.548575067298484     
 -0.775671355622399       -1.16806243248306      -0.120819201471241     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -19.5034984514546       -35.5149190372216       -11.7007928686353     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.39611326884094        24.9629858857560       -4.82816945301888     
**************************************************
     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
--------------------------------------------------
  2.056973513350419E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.87981508743270       8.405656706258674E-002  8.282055185307507E-003
 -1.780698989635333E-011   7.88522883487273      -0.291091841018292     
  1.905778367762474E-012  2.300674211608898E-012   7.93872210805049     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.17059070583160        5.74755762833325        3.70996261364021     
   5.32103788947663        5.85276716579224        7.54513074812949     
   1.29957389173530        1.77687846030581        3.77024654755873     
   5.17234682443263        2.02766592129729       3.997755247509184E-003
   5.21905598160509        1.57994596992699        4.10207651469687     
   1.35257677147717        1.46797420882733       8.002611598055999E-002
   5.25445546799673        5.58221944694490        3.94961231041622     
   1.56662079940930        5.57555366639957        7.56724017078756     
   7.16139254582439        3.77629962367046        1.91128825367659     
   3.33305439628034        3.70343528493344        5.69649078055959     
   3.33839357087770        3.68482939097079        1.94618983935632     
   7.24709201791142        3.75602185111650        5.91988730804260     
   7.17008571021804        7.77650659112019        1.72204182172189     
   3.29154899510412        7.63712455179865        5.84694734850861     
   3.27478393929097        7.53319437975048        1.77975300202034     
   7.25349321682584        7.73156568155258        5.79547345118886     
   7.14639684618906        4.00540498582767        3.91826217564391     
   3.42991667204133        3.94945517850240      -8.844751448060513E-002
   3.19765711590521        3.89824672000597        3.79773209027886     
   7.00814177849453        3.59281045764204        7.79430118805601     
   1.18891410155254        3.38756890990262        1.81684720725646     
   5.30305142996110        3.67678792733896        5.83337420982973     
   5.16973618651838        3.90077302381240        2.01910626458716     
   1.37753212938549        3.67788459642119        6.08575439945662     
   3.23759477539060        7.48230288747477        3.90328526837680     
   7.36565974115014       0.364897904381301       0.113093944949424     
   6.80062435580950        7.52459523906342        3.82037678847339     
   3.04838099181548        7.82062581602995      -0.151644597730404     
   5.21036051147220        7.55512241249084        1.35190380911737     
   1.26118571428422        7.73486822706493        5.41419947861362     
   1.23394846865885        7.58713835366652        2.17680707404518     
   5.31420992453493        7.59211351256152        5.81280512626810     
   2.95033366228186        5.58363842507319        1.61252418897813     
   7.23261980922177        5.82048039254640        5.98789067844905     
   3.52183649126522        1.71158452106248        2.16625781186590     
   7.18969790051325        1.83324562703362        5.61218737999950     
   6.87360537993323        1.86306900985965        2.28922007269579     
   3.43507682511974        1.72757893729639        5.86697848414470     
   3.23012039873650        5.76564571221981        5.81176113492477     
   7.29714135944317        5.67995839260318        1.62547859065871     
==================================================
     Total energy (eV)
--------------------------------------------------
  -275.699958492969     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.169344389297759      -0.108671127255173       0.196115550714389     
 -0.232560360837121      -0.969849382734874        1.06533699125525     
 -9.962874080780078E-002 -0.135955117417321        1.01785961173161     
 -5.389504918553035E-002 -0.859178818269185       4.502185917516949E-002
  1.543300683434392E-002 -4.632353211441494E-002 -0.180960749301286     
  0.450585930511612        2.67496452233495      -0.432055124560537     
 -8.419375961253373E-002  0.704687118405758      -0.255218106561502     
  -1.05354224397793      -0.101789188211190       0.923963944590900     
 -8.526363375121732E-002 -6.499192115144539E-002 -0.300666363004250     
 -0.621046098424341      -2.158479053503988E-002   2.91451499028625     
  -2.13629165187771       0.321560031147288       -2.47082572959706     
  0.788442429953758      -8.947949201243087E-002  -1.32705048600572     
 -0.868228242158474       -1.08310689863361        1.63413452479096     
 -0.243977727324992        1.77047041461866       -2.25591358577857     
  0.109872252954729       0.863935118349514        1.04626516260223     
 -0.421076552288754        1.58377424780491       -1.19899964824097     
  0.886051950318228       0.175376182439725      -0.456575469848522     
  0.345571885858647       -1.23081769180971      -0.857822478321576     
 -0.612622163347123      -8.775210394864427E-002   1.23914824382479     
  0.314573281862146      -4.200739982258475E-004   1.67956467138801     
   1.12191839055609      -0.136341893351487       8.162146132456324E-002
 -0.549720680206842       0.532859243466497      -0.431928807715903     
   1.20460402211132       0.451291660291787      -3.849661363932504E-002
 -0.697196013548874      -0.401054195213691      -0.739958790670249     
   1.01844999205041       8.288154753089178E-004  -2.18348640276018     
 -0.758356189962077       -1.32197382787150       -1.00599136582641     
  0.706267809184205      -0.444327378120863       -1.10414546346543     
  0.194987193543769       -1.06062178173272       0.288453317996933     
  0.432581529292303      -9.338897842734976E-003  0.560913408421649     
  0.290582238943834      -6.396051570294504E-002   1.08594977592794     
 -0.204097838747018       0.991701011823297       -1.20300986693610     
  -1.01710482400050       0.292655845583534       0.916757223047832     
  0.325670126518069        1.02206155039670        1.12541214922545     
  0.558312596099259       -1.32473140578281       0.455594787483800     
 -0.536148719032152      -0.292064326501055      -4.756339101997530E-002
  0.385771001040419      -0.248285008781030       0.341511926894935     
  0.618638601224800      -0.750696634567743      -0.300602428378198     
 -0.216921683642604       0.546299313706836       0.335172510096824     
  0.307978902316297       -2.02268777845900       0.166044826828279     
  0.240709512350971       0.939771360380603      -0.333370224147300     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   2.85360838123270       -18.1456737300830       -20.4116632428498     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.40118566876269        24.0414802976340       -11.1627000791196     
**************************************************
     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
--------------------------------------------------
  2.056973513350419E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.86910376506936       7.987455255662643E-002 -2.956418686468953E-003
 -1.777293966566833E-011   7.87088922369724      -0.287129723843747     
  1.906890653706507E-012  2.272856339150939E-012   7.94155506500902     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.18076487995958        5.73362584990352        3.71878754122268     
   5.33999293997829        5.85651584202203        7.53384939039625     
   1.29209047878854        1.79281765363510        3.75374896039081     
   5.16603905741321        2.02056339273459       1.459864705464652E-002
   5.22122489284652        1.57840605642623        4.06433039176699     
   1.33989274074267        1.44105475415808       7.679505590254318E-002
   5.22805432397875        5.58094500560003        3.94463855312937     
   1.56841471100199        5.56388677320212        7.58087749385266     
   7.17701391645928        3.76997289939833        1.89974777419947     
   3.34544024798447        3.67466128136404        5.70747803239889     
   3.32637076663148        3.69213121066184        1.97184236015405     
   7.24917580703163        3.75728038704191        5.94491509258933     
   7.15032602758149        7.75803438585548        1.72238706274036     
   3.29052940962159        7.63573694514573        5.84806633493916     
   3.27798383484853        7.51604754959949        1.77115751317080     
   7.23108689249606        7.71062006911820        5.78163877257061     
   7.15966101852473        3.98847478377323        3.89031562866155     
   3.44600882894746        3.92007565703594      -9.073691662954529E-002
   3.20528951662570        3.88142817775439        3.88307242835707     
   6.98908746147772        3.60606613539575        7.78968422702599     
   1.20205654352076        3.42880153805227        1.80383464226820     
   5.27087212274413        3.67330798716061        5.81399040205288     
   5.12284931203880        3.88737238645249        2.05964702573196     
   1.38658983544079        3.65227942525266        6.14318008461208     
   3.22936601001972        7.46475545182556        3.92118766916172     
   7.32167617296669       0.384540539474934       3.882841715025907E-002
   6.78928749377880        7.54056591193412        3.77192739303519     
   2.97701349669046        7.78565890646864      -0.138680777558217     
   5.14198115592055        7.55474192863650        1.34828153166787     
   1.33362255215584        7.67062247037113        5.44215727486607     
   1.19190726946055        7.58082536404559        2.19867211979977     
   5.23828960151464        7.57196736534204        5.78929918070430     
   2.99513557597870        5.60318926614444        1.60832208001058     
   7.24940105943597        5.79917182710810        5.95318468714366     
   3.50579556310641        1.71725690031249        2.09850768074080     
   7.17812173018813        1.85267941547629        5.56525803508785     
   6.85617985155273        1.78670917737190        2.28926773301191     
   3.43619469835513        1.77820680961001        5.91100493281230     
   3.21671690258568        5.77370898564016        5.80756457662147     
   7.25128668844459        5.69615920942832        1.63412131208325     
==================================================
     Total energy (eV)
--------------------------------------------------
  -275.395489595412     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.145453086350965      -3.198477590243100E-002  0.258632797256324     
 -0.363945284677018       -1.02319683790795        1.10834493690951     
 -0.158527382476171      -0.233652716004582        1.08695925907430     
 -0.136629490616411      -0.762897198479865       0.107508303362604     
 -0.217317474474761       0.102229288002493      -9.696385263630041E-003
  0.433921464094822        2.97626888954662      -0.388102373639543     
  0.106617673040712       0.618191630888830      -0.260119105721145     
 -0.878997698913507      -0.113246841533962       0.894603876217624     
  -1.01918474255076      -9.836288033246321E-002 -0.121430473099153     
  -1.09400210662554       0.581158601357641        4.18689388532691     
  -2.56317041994624       0.356480712276723       -2.42374051654662     
  0.536000205621696      -0.352602909767906       -2.35273461076270     
 -0.993741939779286       -1.32486065533878        1.03918380024230     
 -0.701383043639360        1.59517490737732       -1.80473209515061     
 -0.575570407305615        1.26150718380418        1.32726353691377     
 -5.495992515579585E-002   1.88146195280782       -1.60676508398890     
  0.853855818227218       0.191118453650572      -1.641295494803762E-002
  0.320570019587466      -0.920225215434314      -0.517165002474287     
 -0.807862991548443      -9.086538404822701E-002 -0.886765630822916     
  0.260062034488268      -1.514563902749459E-003   1.94417068373431     
  0.949333643111636      -0.229886217665470       0.116984267534791     
  0.348486622501275       0.640129788929666      -0.401981379403908     
   2.65000640636334       0.352162499052143      -5.317593775750440E-003
 -0.788538512366438      -0.410811982967994      -0.829874696943629     
   1.11571685881065       0.194194888045384       -2.62592963196427     
 -0.980131035892204       -1.56562411338996      -0.204009913970768     
  0.551506013992487      -0.586728026329934      -0.548340780721636     
  0.505337199411318       -1.18136559511892      -3.175562628916852E-002
  0.947671263929494      -0.142268525763118       0.384927996819139     
  -1.41272221022326       0.271007361180831        1.05063757840290     
  0.573659867744176       0.921276248322087       -1.17035365582520     
  0.773661030816927       0.311014549778950       0.744084235953777     
  0.120091035704491       0.506696008354272        1.13316524403476     
  0.381425343494856       -1.01155173985052       0.496347942238956     
 -0.571655681760514      -0.365973792558954       0.254739193441887     
  0.483236474040069      -0.690725756138942       0.587980408852601     
  0.836533692818573       0.398639683188723      -0.565953296139829     
 -0.177875799612749      -0.626521568620549       0.177875154922617     
  0.370865081169637       -2.07709897490537       0.345295177578156     
  0.233369277658618       0.679136819725683      -0.476659379318167     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   16.6647924100944       -6.07018426403323       -14.8688431347027     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.95364640766975        24.2594796505922       -5.39574068281715     
**************************************************
     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
--------------------------------------------------
  2.056973513350419E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.85940232486766       7.341389032123545E-002 -1.534880760216971E-002
 -1.773876802429109E-011   7.85697336766105      -0.279674413413057     
  1.907113741691917E-012  2.271644851827879E-012   7.94339121298846     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.19122698428500        5.72007003880978        3.73144061624192     
   5.35885698606830        5.85560473136429        7.52684229627880     
   1.28306471903895        1.80612195622404        3.74151992973442     
   5.15895164882351        2.01000379418926       2.636293253191493E-002
   5.22450266280076        1.57535602615923        4.02659517859426     
   1.32952750663148        1.42253750854069       7.303298806131900E-002
   5.20398302679033        5.58140022633882        3.93962779009585     
   1.56862503288143        5.55186757932781        7.59958565839949     
   7.18962673152191        3.76086662370700        1.88933080008554     
   3.35606434631117        3.64710225009717        5.72962788343903     
   3.30857760338108        3.69858393340843        1.99223656978255     
   7.25385766601205        3.75624102183789        5.96285358305097     
   7.12953583771378        7.73404210437449        1.72611232029899     
   3.28853998775124        7.63563458500719        5.84712134067817     
   3.27968403261597        7.50376156507391        1.76954604078800     
   7.20965350095616        7.69164726177728        5.76577851722274     
   7.18672643134309        3.97843073684108        3.86479795604204     
   3.46342730601585        3.87559431793616      -9.535453352566314E-002
   3.20160254601189        3.85993989233340        3.95301311642290     
   6.97460301134993        3.61580330502080      -0.134073608552248     
   1.22951766367559        3.46539926756088        1.79328041826899     
   5.24459223675431        3.68179049550383        5.79131721731268     
   5.11604863824958        3.88110661813777        2.09880552519875     
   1.38008393858443        3.61990225935686        6.18828098003394     
   3.23718541235023        7.44920045327956        3.90364116252448     
   7.26421026998115       0.378163082513500        7.91218954016416     
   6.78822060438277        7.54899112432328        3.71224890095164     
   2.91555339144078        7.73635056485099      -0.125128204443992     
   5.09059082347384        7.55164328477089        1.35275352123118     
   1.39175810578999        7.61541431967558        5.48125939363042     
   1.15591902703383        7.59014622529089        2.20326733601218     
   5.16648134468042        7.55618805356191        5.77962056673014     
   3.04065884126405        5.63065869245680        1.62317804096660     
   7.27337888318322        5.76354332781531        5.92764123331952     
   3.48025042019459        1.72015419164414        2.03330123501087     
   7.17294720914576        1.86004195991935        5.52874981227086     
   6.85066930349232        1.72022052769211        2.28091178797554     
   3.43641242963248        1.81613419070286        5.95769942031723     
   3.20705550135742        5.74753678407191        5.80727519239925     
   7.20989430265911        5.71990933765739        1.63862516015199     
==================================================
     Total energy (eV)
--------------------------------------------------
  -275.047230758108     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.124322054792200       6.662340538414423E-002  0.262558318079656     
 -0.444917710510710       -1.09744154320571        1.12190496459945     
 -0.209867371535704      -0.225001650108841        1.09471610030552     
 -0.109609603950976      -0.629002446505510       0.152340990642427     
 -0.385326252113193       0.285151339283595       0.141352549823956     
  0.217979544506855        3.05825694297647      -0.341971252848754     
  0.248346478285508       0.465504980708361      -0.265511720303455     
 -0.734060873883433      -0.197775886514374       0.812339605648232     
  -1.59104781217843       0.116053276576503       5.422068478064108E-002
  -1.58082636184357        1.49322766583567        5.19786440986537     
  -2.06234256615236       0.309815054417378       -2.30708287030540     
  0.260231104996449      -0.695447796991492       -2.75839231853254     
  -1.00698474266522       -1.86083066130476       0.362253485565321     
  -1.28495198665386       0.880395727135039       -1.46822982859915     
  -1.28234482038118        1.63577246587767        1.53439906267865     
  0.189951137073849        1.71486795451192       -1.87427877006184     
  0.801553695288942       0.164870413142196       0.272277886208435     
  0.246020275777057      -0.518351499320444      -4.588855101267685E-002
 -0.979290311518109      -5.429234400893677E-002  -2.76658453377062     
  0.183154183751380      -3.401512174143265E-002   1.69138028762346     
  0.820287218143965      -0.274091798139911       0.131493569839845     
   1.06321689995797       0.656804752285594      -0.373319210129937     
   2.62390612456778       0.142977929688046      -3.504537792693641E-002
 -0.555173488313842      -0.394371051556983      -0.816237596860547     
   1.11649836720266       0.305262727413211       -2.45426103503990     
 -0.846820637879378       -1.44227132225553       0.477717601415840     
  0.359981275280077      -0.740791356877265       0.227808620003209     
  0.825894871277008       -1.15692685983058      -0.356398305223152     
   1.52067109032682      -0.168643955315013       0.207155179062978     
  -2.58993030965740       0.587469030151995       0.834310931868066     
   1.17536697179910       0.780305231184738       -1.00486313572433     
   2.40232555315532       0.353178567431231       0.566867958735512     
 -6.329916798276865E-002 -0.132750185281929       0.992887729449517     
  0.175711943234628      -0.536368416792892       0.481671805574157     
 -0.550027475548991      -0.393287236558235       0.459434323430854     
  0.433721463181838      -0.796415760695751       0.726689266332557     
  0.900992360993421        1.60029375477997      -0.747991829291899     
 -0.140540613292742       -1.94138765170865       2.978752969822066E-002
  0.434889793070399       -1.55656033323135       0.381840475813762     
  0.294466005131439       0.224953875429879      -0.597167869077133     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   29.4751473718102        11.3399857145400       -8.92519763402788     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.20303538710091        23.6228550196965      -5.869448593005637E-002
**************************************************
     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
--------------------------------------------------
  2.056973513350419E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.86442374454961      -3.070042658510478E-002 -2.716430726154403E-002
 -1.770215040487521E-011   7.84889428287350      -9.942066180751397E-002
  1.919425279824416E-012  2.282586907034883E-012   7.96359068038327     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.49164073657626        5.81165110284387        4.16134271095301     
   5.48218956186006        5.66557073343670        7.80206214693153     
   1.20053926146645        1.87777090350122        3.94523049431277     
   5.30481165493516        1.58129005345222       0.243155141772951     
   5.28992770652504        1.84657473300774        3.79309577815957     
   1.16879162374613        1.66458891007366       9.838242675880754E-002
   5.02695780422648        5.68917724845033        4.02943253746897     
   1.31071643998168        5.52122645540457       0.137545004395405     
   7.16864428096464        3.77597356905696        2.06026800358993     
   3.36994833524749        3.61164680647178        6.21372369501689     
   3.28862072758421        3.79987779188470        2.13430583703324     
   7.27560289192719        3.64908674679846        5.92295625586130     
   7.20269530721488        7.55293066556776        1.87900159258908     
   3.25579245445428        7.59165715317122        5.94156700757934     
   3.17251652827648        7.74783263342580        1.92857491750923     
   7.20363372167764        7.52245925819029        5.83489468805688     
   7.36170736683937        4.00751027147344        3.96174600307473     
   3.72628051532086        4.25662462304932       0.133612526824869     
   3.21984889157180        3.39718735798109        4.18661487545183     
   6.96229859451042        3.40365509722062       0.138447561958644     
   1.34404496318055        3.66978590106543        1.93182191679938     
   5.32129580584864        3.76346338169877        5.85077425989256     
   5.30918195465203        3.78178745503595        2.24310004172737     
   1.35984478173667        3.63201208514341        6.53109620990157     
   2.93924013454756       0.354139644823834        3.89590772806195     
   7.41043159550628        7.77146439383171        7.74199265653516     
   7.20451054526026        7.15655832422650        3.88090461226709     
   3.39223328518919        7.32197786843704      -2.446624282211864E-002
   5.26759333695629      -1.562913686741112E-003   2.23382594264374     
   1.21795677463043       5.793997683450674E-002   5.70451252489786     
   1.36472988873846        7.44698389530367        1.97023736200283     
   5.31748617780964        7.39678306251331        6.01251226250671     
   3.15029281375123        5.71527405788591        2.41350641906549     
   7.46472175905936        5.57381155323874        6.12031903924345     
   3.15209429067719        1.80845751939484        1.71232637795578     
   6.94979582580242        1.61959429841934        5.59615322494980     
   7.21507074510012        1.78130017943433        2.17486617669828     
   3.45366188915575        1.65582477135085        6.61166279675053     
   3.09283036077664        5.47658029130250        5.68213016581045     
   7.15791984368351        5.59837821051772        1.66489465520553     
==================================================
     Total energy (eV)
--------------------------------------------------
  -275.707844481767     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.97771168398302      -0.101562208097942       -1.16370691474442     
  1.665920324481125E-002  0.199157034188012       0.188086665283764     
 -0.296159174438084       0.153698955397587       0.219191149505929     
 -0.110067340230078       0.352380425161323      -0.717937560193489     
 -0.632156973239855      -0.214359078544931        1.25579055187076     
  0.570101631944402       0.564778543348777      -5.172718250166342E-002
   1.03746629288358      -5.362730630375866E-002 -9.855142810181346E-002
  0.636235975928375       0.405794080099238      -0.119406841898229     
   1.83723714633994       -1.51862303728483      -0.821688509929437     
 -0.221067959632582      -6.086899456326741E-002 -0.815221185434870     
  0.327723645099202      -0.707045195721526      -0.976231888161211     
 -0.645520182880507      -0.644465210589386        1.30855006735426     
  0.574423613675087       0.471937365306243        1.38114863711678     
 -0.196985689173315       0.906524787802733       0.358716493983892     
   2.37000755275911       -1.03294681818425       3.120177619684557E-002
  0.715281895196096        1.04812720491085       -1.38808182350874     
  0.469869970147505      -0.193329965809019       0.824846736255643     
  -1.85510374768140       -1.65664629874995       0.708181537300233     
 -0.358182955438750      -0.178351285487147      -0.966738728874387     
  0.447414032917334       0.229411939123486       -1.38192797906978     
 -0.332569339736188       0.283604783181955      -0.205722423533976     
 -0.126058515680525       0.247282956441000      -0.195763080173346     
  -2.00616354935630      -6.659429288951209E-002  0.553450090636297     
  4.314586915726554E-002 -0.823582692939172      -0.875612578697979     
   2.06610680774939       -1.35653978117553        1.31439227226088     
 -0.627364266636582      -0.196336593618530        1.57123662383398     
 -0.526521169518833       0.242088422141737      -0.387871175929769     
 -0.285560812498086      -0.332376829843071       0.289296665034403     
 -0.946332793596077      -0.706523943306991      -0.638349059212853     
   1.28828252293835      -0.383238754185071        1.16545502429553     
  -2.71773277276278       0.216354228026682      -0.774673917524154     
  -1.63429054232723      -0.416920080617339      -0.244934575508698     
  0.781401193995998       0.560104480223204      -0.104504782290270     
  0.143019973187624       0.616620921406124       0.556763166688211     
  0.459605583162675       0.380402797350499      -0.204313190501352     
  0.578495286725635       0.525884406992661       0.377689710850097     
  0.254594933923511      -0.855607938529226       0.238961074224829     
 -0.230448830243591       0.603544077237831      -0.617348835422184     
   1.05397407696237        1.94774895491076       0.907600178632523     
  5.305091539463970E-002   1.54801121860712      -0.495944371891675     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   11.4890434973742       -14.7102355622555       -35.7973678306251     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.97404086964290        4.94495831004218        9.24104020768525     
**************************************************
     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
--------------------------------------------------
  2.056973513350419E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.87331130747660      -3.733393597876769E-002 -1.768472187156596E-002
 -1.771896381226566E-011   7.85804872073512      -9.421780296673121E-002
  1.920537520447083E-012  2.284178449793870E-012   7.96008881610876     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.50306394035481        5.82787688678553        4.17509526787774     
   5.48069807284804        5.65998057220184        7.81430881651852     
   1.21375769787971        1.86361027863550        3.96193552317570     
   5.32458674494309        1.55566191454242       0.244221077738626     
   5.28857850162230        1.86245000078613        3.82010899552903     
   1.16828626675071        1.68781445606997       0.104350945696409     
   5.03882103278239        5.68874441420948        4.04285971993351     
   1.29494557849988        5.54721769168873       0.159968744119742     
   7.17659947609928        3.74399189249355        2.04780798214772     
   3.37881684355740        3.60804434638278        6.18327254044297     
   3.29966554367382        3.81920383685316        2.15036914439694     
   7.25502990775828        3.64879424406282        5.93477358145684     
   7.23323338399619        7.56163351990744        1.89657761479303     
   3.27220506521350        7.62419963516360        5.97647261549714     
   3.19330629323343        7.75461420287959        1.94256580130887     
   7.22825530178321        7.50755747514395        5.84996628640635     
   7.31607405274007        4.03243077929149        4.00359495296259     
   3.64688584219385        4.23850186721659       0.143693004126120     
   3.25080988745926        3.38749453008850        4.15470270831997     
   6.98422031478840        3.41088116436768       0.140674215889989     
   1.28814023016267        3.64225502418598        2.00363963322741     
   5.35284157753231        3.77429754881344        5.86428664741898     
   5.29260207433804        3.86209037839602        2.21288998224832     
   1.38807277372404        3.65846596033809        6.51589060609546     
   2.87406171652696       0.344170468643736        3.90752736181971     
   7.43168270681630        7.81404140016794        7.80102344963900     
   7.21051927737942        7.19728942631490        3.94580675228540     
   3.39009969001682        7.31305191673531      -3.895074496224985E-002
   5.25751712226909        7.81620692193776        2.16489154467450     
   1.24572048151652       8.872108404189108E-002   5.68949137238415     
   1.33711341929631        7.42627252452861        1.95365245877226     
   5.27798522574281        7.34603740985061        6.01299780721709     
   3.16735595850308        5.69767360557921        2.39363780107213     
   7.46861438109001        5.60433631331605        6.11280518531819     
   3.19789086808726        1.79119545105796        1.68541293571956     
   6.94303497420712        1.64193477511194        5.58471785467841     
   7.21950856005228        1.80405194797081        2.22591214071600     
   3.43804514557530        1.66162385255742        6.61245846717945     
   3.09978349840208        5.51483261894264        5.70033947450661     
   7.12505764314111        5.62134375943039        1.66153443295561     
==================================================
     Total energy (eV)
--------------------------------------------------
  -275.979126386912     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -2.02078623736874      -0.131405721518571       -1.20384694336413     
 -0.406928306650239      -9.831690240613404E-002  0.266663858706605     
 -0.707011472410101       0.643568274667548       0.216666578771507     
 -0.163123998464353       0.365925469463211      -0.706995490512858     
 -0.534939244881325      -0.293707385688627       0.917315054429564     
  0.790197170971125       0.684644591315324      -8.386998225968237E-002
   1.11280530587069       8.049189691389836E-003 -0.169256850721602     
  0.696253440955979       0.175030082604566      -0.225874896673417     
   1.29812418619375      -5.943393759859750E-002  6.195658966369443E-002
 -0.540865325868516       0.371118625153583      -0.130098921025657     
 -0.134126453266236       -1.45928491885560       -1.50003667107493     
  0.324379436846687      -0.371041704561683        1.10256095823960     
 -9.670229084168485E-003  0.498139408058719        1.56276069612131     
 -0.470964761471764       0.522938148680856      -5.469408915863597E-002
   1.43337040954532       -1.10326952306829      -6.804091764803715E-003
  9.776618155355783E-002   1.89547640423487      -0.802069787517695     
  0.410066365161823      -0.224245627239027       0.124279977754809     
  -1.20170479914241       -1.23399648401721       0.501200797640998     
 -0.342178438627239      -4.739601264535846E-002 -0.681050129237521     
  0.364783362155960       2.031287305845514E-002  -1.44770797178430     
  0.423128702416350       0.399666959718721      -0.346474691822231     
 -0.880626466220596       0.229298023319215      -0.111600225543908     
  -1.45581907695228      -0.380531036017012       0.595105641931182     
 -0.345200139945380      -0.864647011511697      -0.923042025881978     
   2.67220426458334       -1.67081983844060       0.837588836173783     
 -0.893369564035468      -0.426632831279552       0.739341541419690     
 -0.441970520783910       8.421343321063092E-002 -0.939632120584389     
 -0.311207733326391      -0.226499963686126       0.732297419378269     
 -0.643741993179323      -0.461526488554687      -0.608641112996253     
  0.891214474091030      -0.582504471713763        1.63610989800892     
  -1.54853730415662       0.396247615253857      -0.666557889990069     
 -0.671619442427786      -4.224136997448292E-002 -0.268033532807625     
  0.470354720422895       0.955169044564918       0.115714459499321     
  0.269426847320673      -5.917956815327387E-002  0.844095881975569     
  0.298285532022502       0.736980902773739       2.088033473409849E-002
  0.633149120121488       0.180380824773301       0.630837353062319     
  5.594951515458544E-002  -1.32381517651264       8.211819970609843E-002
  2.105607783626133E-002  0.558054389734289      -0.575071544902738     
   1.15072778585960        1.51760776914309       0.693529230114360     
  0.313790022056564       0.812894010652587      -0.232446416114129     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.941580818508827       -18.4073702398837       -37.7769802282082     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.02929824452409        5.29896463068293        7.64086836112940     
**************************************************
     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
--------------------------------------------------
  2.101279121379919E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.88005423968951      -4.307815413565131E-002 -8.842161784175316E-003
 -1.773765070052880E-011   7.86560092809103      -8.876391485464470E-002
  1.918613982770278E-012  2.281278143018946E-012   7.95752476727915     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.50767117357247        5.84191919508814        4.18685723599028     
   5.47514714719689        5.65328982430497        7.82552867214699     
   1.22469203681670        1.85092906664022        3.97990413776908     
   5.34137650185178        1.53165961417471       0.243296670090303     
   5.28484940490608        1.87616089116073        3.84955425447262     
   1.16894134504025        1.71265697161125       0.109828307753548     
   5.05271431086239        5.68721995945058        4.05629091206450     
   1.28101631421714        5.57150917534621       0.181052573035348     
   7.18539828914240        3.71217159962086        2.03664041410747     
   3.38567212809361        3.60716772025949        6.15560801888267     
   3.30903317626094        3.83563356194240        2.16415732334243     
   7.23175047906100        3.64817413573030        5.94932857693647     
   7.26082053592500        7.57030914862445        1.91638753610377     
   3.28610439753411        7.65448828463900        6.01131475702454     
   3.21679270453361        7.75779984220772        1.95820102376238     
   7.25254739352614        7.49612043626218        5.86392426530647     
   7.26931310362031        4.05424841269882        4.05260842390635     
   3.55043098717701        4.20528136493366       0.151781340529984     
   3.27710173149720        3.38239763311064        4.11826143335211     
   7.00545423143443        3.41562060716148       0.122594565468284     
   1.23987270637267        3.62146030743798        2.06921505103305     
   5.37183925032120        3.79529594768917        5.87701951181052     
   5.25359006985343        3.93227136673609        2.18870604550158     
   1.41114354221339        3.67045860663988        6.48815117855134     
   2.84785050574806       0.312968441160399        3.93213674681972     
   7.43756460531075      -1.513751375876963E-002 -1.121678314509559E-004
   7.20729662396812        7.24166454529627        3.99170413786304     
   3.38141082280677        7.29734137777338      -4.477810238877166E-002
   5.23104656278990        7.77482630404989        2.18748654279345     
   1.28235293608669       0.111607785447098        5.70086149026778     
   1.28641991820179        7.41158920417860        1.93023597915342     
   5.22650595308938        7.29676181495677        6.00960683565888     
   3.19164756097055        5.69246976192189        2.37664674534685     
   7.47731424397530        5.63982378623917        6.11772212878897     
   3.24701357264690        1.78748274589679        1.65739109396953     
   6.94222739735417        1.66792643672670        5.58592801176942     
   7.22115499873876        1.80783725515225        2.27349602956667     
   3.42243441548424        1.67758347091999        6.60463820549515     
   3.12332123139670        5.57118879772913        5.73047095713676     
   7.09420170251897        5.65451306047747        1.65594774581834     
==================================================
     Total energy (eV)
--------------------------------------------------
  -276.016012546734     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.82030919018370      -0.200202643665807       -1.08050553256370     
 -0.820923397652012      -0.330017159464159       0.328319165085309     
 -0.834068295584781       0.863664883540166       0.230170322243008     
 -0.230924281582582       0.403147305505271      -0.687354074624085     
 -0.436907747405780      -0.432184187012179       0.630188805660875     
  0.971922834624490       0.716833553809193      -0.135920257295225     
   1.09606120905330       8.688605916969452E-002 -0.257225612862850     
  0.756564897785555      -4.061198233086086E-002 -0.403018883279214     
  0.261857297355904        1.22935648039299       0.668055378746706     
 -0.853491402937660       0.747690502393277       0.361554047726129     
 -0.541358582167785       -2.08359025976322       -2.02484582572912     
   1.29953071796185      -5.595555662120288E-002  0.970002706942018     
 -0.977128439540695       0.503907055235611        1.67118836051154     
 -0.713398866371730       0.126584000180670      -0.471731816776867     
  0.493055184221837       -1.10522958635307      -2.561668509282035E-002
 -0.370438188972341        2.83112536249251      -0.144311297090863     
  0.425077366742457      -0.263748711208327      -0.753430794327931     
 -0.551455042481991      -0.755014518264758       0.371122023749287     
 -0.344478462165222       9.177646727335140E-002 -0.235119069629137     
  0.290132697154360      -9.658424493636880E-002  -1.05836780024172     
   1.11166202716715       0.485625735270664      -0.445248214666332     
  -1.62414912725278       0.199438494828204      -1.804131101529859E-003
 -0.435716175661427      -0.655433472361756       0.468465440583056     
 -0.634494458191255      -0.816475051104657      -0.950717215898676     
   2.81178515362287       -1.66231426085945       0.365679592195206     
  -1.06484488937584      -0.538861999483563      -9.326559352229465E-002
 -0.308696022172976      -4.235534082466596E-002  -1.30065258616867     
 -0.319347291244786      -4.038307234464002E-002   1.06109015971521     
 -0.198119519279704      -0.143276946034239      -0.527006652677144     
  0.344956828472166      -0.728191367338198        1.87729414995679     
  0.108843483294306       0.593541901601580      -0.344588262264538     
  0.387003719286939       0.357172853816639      -0.265189776845545     
  5.566419995131428E-002   1.45034683370168       0.341337865181063     
  0.358658770682311       -1.11472854026923        1.04421610246249     
  9.272884859470110E-002  0.621797713452315       0.296882487446913     
  0.639102107085391       2.766826094950162E-002  0.773797180557743     
 -0.112834356835054       -1.63192668315426      -7.766682119985707E-002
  0.245744592460211       0.429622818472712      -0.522758816817672     
  0.923759130221443       0.937743765135899       0.354775109947542     
  0.515023521006642       3.324734144492299E-002 -7.761047192773663E-003
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -4.02713958308191       -17.4208842132380       -36.9397552308095     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.177080474204583        4.77105360884630        6.16597261252156     
**************************************************
     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
--------------------------------------------------
  2.101279121379919E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.88637313877641      -4.399927583966850E-002  9.737387910970857E-004
 -1.774748006107880E-011   7.87089380590436      -8.357270711728108E-002
  1.920117592755097E-012  2.285938504302242E-012   7.95563747343883     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.50552773601072        5.85429481165794        4.19456428003240     
   5.46631759529031        5.64738181897131        7.83733253865709     
   1.23373293034167        1.84005557442050        3.99997942850790     
   5.35580762011670        1.51231729573094       0.241942070718568     
   5.27976217539015        1.88994802615252        3.88161757599958     
   1.16926508732818        1.73992287314407       0.115138630192664     
   5.07053232405673        5.68774685030151        4.07005989737620     
   1.26852035091813        5.59231189559598       0.201413529836036     
   7.19536573244659        3.68630730228224        2.02844429555845     
   3.39079889695434        3.60986953609583        6.12981252445875     
   3.31714878344256        3.84921417445380        2.17337518200889     
   7.21033854435795        3.64949736308110        5.96699086274817     
   7.28627876897772        7.58219056632044        1.94300445919181     
   3.29753915316804        7.68278585222619        6.04456797427519     
   3.24076681046916        7.75698872108304        1.97415954987385     
   7.27657885996547        7.49374418127198        5.87891146221496     
   7.22740065735239        4.07257913506768        4.09490587429966     
   3.44304738192121        4.16153637354484       0.163913404885006     
   3.29702890281919        3.37834060916183        4.08726454666019     
   7.02866905285423        3.42613375158601       9.178066604422627E-002
   1.20715879311365        3.60454073289602        2.12872551700634     
   5.36496129299065        3.82306573239638        5.88660561594311     
   5.20636742935782        3.99237216655815        2.17572398973541     
   1.42890806174060        3.67019001545319        6.44227452280005     
   2.86212957186659       0.256432088914091        3.96400565696542     
   7.43085777619056       1.129459564137787E-002  6.726080099160117E-002
   7.19759142669817        7.28683877294759        4.00931874107104     
   3.36961710591352        7.28105932197961      -3.836783804291064E-002
   5.19736387082912        7.73666610995992        2.20315916809192     
   1.32020307497894       0.121567695829355        5.74266853922806     
   1.23507818498710        7.40664061746307        1.89825701742715     
   5.18469067507718        7.25262290222724        6.00612009519776     
   3.21780582282716        5.71306460760672        2.37049407528253     
   7.49079479050871        5.66588118667151        6.14013158585917     
   3.29544937732542        1.79729344718107        1.64106812406093     
   6.95099351076049        1.69751264078075        5.60187692104139     
   7.22019381369822        1.78795242810767        2.31963268562897     
   3.40988050962079        1.69875784492011        6.59144193839545     
   3.15738736342812        5.63748645278472        5.76910391485365     
   7.07063103843677        5.69113722799458        1.65366678593221     
==================================================
     Total energy (eV)
--------------------------------------------------
  -275.878120473521     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.47870538540079      -0.302318065211044      -0.831833893726601     
  -1.11870472105185      -0.457263101447583       0.370181678312161     
 -0.668244171286101       0.772282589597450       0.266580561208687     
 -0.270767647326193       0.458932994001842      -0.640120883180830     
 -0.311068573051575      -0.564166134572115       0.378133296673999     
   1.09635234778989       0.684749379369880      -0.181827235663463     
   1.00913668190489       0.181715597843292      -0.357333363467571     
  0.789589246287938      -0.258954094980345      -0.594533526067991     
 -0.684975791512587        1.94462925242452       0.990277361654302     
  -1.13377801731115        1.10667310331016       0.779232494016466     
  -1.09688209499637       -2.15796802985425       -2.47769615137607     
   1.93418619437619       0.205423127317771       0.811871534306364     
  -2.28099759618419       0.484882882749849        1.75042925065223     
 -0.933525478996557      -0.292719854044066      -0.836816812912194     
 -0.156094374357919       -1.03315025129719      -4.692519313069846E-002
 -0.695801205104904        3.39696308633135       0.287894347642836     
  0.473023045584562      -0.291250855081912       -1.35132069298525     
 -3.100768590464813E-002 -0.333229064594544       0.267255538072747     
 -0.394507966453630       0.166567550772450       0.241103834121583     
  0.197453636602104      -0.181530072902453      -0.509159499361563     
   1.52727309868347       0.528416013107214      -0.500626188023795     
  -1.81574950268464       0.117090676683007       0.118055994083076     
  0.801970343105581      -0.886865954783065       0.254466128094192     
 -0.909188430359159      -0.702910641707195      -0.933809399690205     
   2.43362292192285       -1.22054074503256       6.881285536957876E-002
  -1.09659739237812      -0.520177058951549      -0.867074617086451     
 -9.607199186763883E-002 -0.100621211332672       -1.21654189357584     
 -0.249171908059229       0.186721561462212        1.28830686204166     
  0.336437965585637       0.151980603225128      -0.432250547955974     
 -0.268085057880424      -0.732263331510181        1.76375988176388     
   1.81635763652636       0.684856013642475       5.387953565476485E-002
   1.40891337294632       0.771223244526599      -0.179691932793554     
 -0.321576413878637        1.34806850178981       0.449368749529667     
  0.363419740224653       -1.78887414256053        1.07696820217109     
 -0.106457407288858       0.344512735334166       0.535908041960707     
  0.576119638721798      -0.142908403735874       0.812711270306222     
 -0.182876796596878       -1.49447467271876      -0.211661472957246     
  0.479268817589651       0.240737348940347      -0.500708839499829     
  0.419341414600954       0.279762370373275      -4.237739834872525E-002
  0.639290856397734      -0.592479433375937       0.148666547223762     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   4.70418543454602       -18.9164388115303       -34.3689460809641     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.09048897712215        3.92688220346296        4.93503592037192     
**************************************************
     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
--------------------------------------------------
  2.101279121379919E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.99959487916117       0.107533115690093      -0.112667476165440     
 -1.746909159864398E-011   7.73842165493534      -0.101693316056516     
  2.101451849347342E-012  2.364818990628060E-012   7.94915645825236     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.41901667439824        6.15490640839091        4.48555241985966     
   5.16139504241215        5.48494676073533       0.229096265774318     
   1.36152149110551        1.91773064185988        4.30931333558315     
   5.28426259922517        1.75812997701820       0.135481813998425     
   5.16641349074808        1.96643965188523        4.05307497787462     
  0.906589838751241        1.98316628679180       0.150351656196734     
   5.34396457609546        5.85024794628519        4.02547825214599     
   1.11487385989801        5.67725693988039       0.459794845126719     
   7.06973716738684        3.84441423769586        2.04534290955847     
   3.09143902307355        3.80659024214296        6.17445377792676     
   3.14885653596158        3.67965576495102        2.08237654023069     
   7.10200877474176        3.87899607568949        6.02988147842209     
   7.38109084611828        7.70607174254461        2.21362899436315     
   3.36178512660009        7.72198298762140        6.22072130545096     
   3.27910724885573        7.72010762275836        2.21324792253794     
   7.19910792485908        7.77226451398414        6.26684506267098     
   7.31347478814786        3.60383736432898        3.95901515085066     
   3.18906178326999        3.39383788423470       0.164800714956300     
   3.12154027872543        4.15888629346549        4.22229925418723     
   6.93604492491408        3.81643708557760       0.119014398258064     
   1.03686338000987        3.62710048910081        1.95215596107242     
   5.05244210053663        4.30449182496161        5.89632462186139     
   5.01632418340167        3.61290991204713        2.21660840404088     
   1.19840462574581        3.61153263248717        6.04517741739822     
   3.76136802931525        7.43394013866468        4.29180125950279     
   7.15773063444603        7.48923321804736       0.129559711534420     
   7.24253233666718       0.185263864660149        4.32523700131921     
   3.31904320450162       0.342650883252806       0.280953665406549     
   5.20149880833088        7.62050276857344        2.17949810286029     
   1.17142102107442       0.295660203514057        6.15345434497281     
   1.30267600012311        7.43317279025670        2.17765906193103     
   5.30270882554154        7.46903853877828        6.47315218632339     
   3.47698259526317        5.77700445587812        1.89012510060745     
   7.49799979318279        5.83325566464604        6.18812117928207     
   3.20806123395225        1.83985909306276        2.68251765179548     
   6.81227738192766        1.93655754125484        6.39369267592874     
   7.04992639204493        1.83448894384512        1.86615354283631     
   3.50729298827682        1.90066765989745        5.87367739287515     
   2.90766005666843        5.91223476816151        6.40044847129741     
   7.03196223017498        5.75896939540483        2.17005353991762     
==================================================
     Total energy (eV)
--------------------------------------------------
  -274.920512359360     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.503581358793310       -1.44315604336742      -0.475522750112222     
 -2.517727655050827E-002   1.40282167277190      -0.613816909675711     
 -0.767732454480433       0.492500779756277      -0.345938249347111     
 -0.977780658365493       0.189501127289211        1.30638441731732     
   1.06230669525191      -0.288511421278882       0.610510344543155     
  0.678076250506508      -0.541226905363100       1.768758856788644E-002
  0.325115177203188      -0.854346658942075       7.919262831887519E-002
  0.189110528703468      -5.877160302983243E-002 -0.734694310211094     
  0.907986031927569       -1.54601508995165        1.50347603676291     
   2.14457347041591        1.09680167443199      -0.771866855874036     
  -1.21425356518774        2.27726533730519        1.79244715000756     
  0.180443464161647       0.560305728585702      -0.276464443003893     
  -3.01916516695738       0.367593838167098      -0.931635855429497     
 -0.488501594182178       0.879177875731484      -1.920383179561460E-002
   1.28719148583087       -1.51539814144276       -1.01753275294891     
  0.490299587490623      -0.606363183501675       -3.50423854485578     
 -0.520915778222884       0.300303822032263        1.39934402898741     
 -7.690575087551416E-002  0.345292334249716      -2.123393549055280E-002
 -0.559087967933756      -0.206102917165072       -1.11334219564100     
  0.141677436824030       0.479249696636917      -0.908967475375256     
  0.958446720129244       0.479455701009646       7.491970740195686E-002
   1.12389642595696      -0.920620208557072       0.827777827339564     
   1.93950195818416       0.348972397900404      -0.214057227562427     
  -1.49176227424420      -0.387763825320060       0.845005140154940     
  -2.12027121781472       0.928730015140055      -0.955828575516428     
   1.06488503426322       0.117820183206624        2.62538181888249     
 -4.638962091314820E-002 -0.199519475975210      -0.551101584045749     
  -1.16099392880290       3.935425290953232E-002   1.44776695685865     
  0.982315352016338       0.792653188981983      -0.209994897236423     
   1.00419719524521       5.661747101875674E-002  0.626452711932648     
  4.692446902761289E-002  0.377700786457662       0.623835836853384     
  -1.16442673123425      -0.425168280599174      -0.525252796353345     
  -1.36554627723096       -1.05210245379577       3.288573526254831E-002
  0.289237725795130      -0.763877417262851      -0.800756263844564     
 -0.875468395425738      -2.119598211445677E-002 -0.392004941527317     
  0.694149396153621       0.567435555298783       -1.16089304010051     
  0.739616972977918       0.212943637239907       0.411307820664444     
 -7.856153541812395E-002 -4.348811251913273E-002  0.149255665631897     
 -0.400305110419737       -1.70307494388499        1.00870275557325     
  0.604033234166551       0.264691937276754       0.161577840476552     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -16.2858321144831        25.7669274683966       -14.4447992963922     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.46930976400274        15.6106896195471        4.56143286399328     
**************************************************
     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
--------------------------------------------------
  2.101279121379919E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.99081397825302       0.122239831270175      -0.106669496158520     
 -1.747156488849831E-011   7.74113027033212      -9.122198396497416E-002
  2.099144446220015E-012  2.359060187495507E-012   7.94199680980737     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.40227204443512        6.18570339832660        4.47778129393910     
   5.15711329379866        5.47087877949774       0.240707922975790     
   1.36178637276836        1.93076371483685        4.30342917535557     
   5.28440396313523        1.74261195929860       0.139439673947940     
   5.17597568604808        1.96537170647953        4.08250668344644     
  0.914348416049935        1.98432302177163       0.165994663520248     
   5.35492827616097        5.87272445416948        4.02624058229911     
   1.10970765621086        5.70239289337067       0.466116775962733     
   7.08268437570866        3.84277180454511        2.05152231409088     
   3.08852155310287        3.81771274369583        6.17528532770084     
   3.14061278320959        3.67021633635642        2.08633658137437     
   7.09902640647420        3.92018689274432        6.04148160455151     
   7.35417013255415        7.73797040552895        2.21945655344164     
   3.33554431541168        7.73235255661122        6.23572982257856     
   3.28758297169429        7.72478825565387        2.21737669441705     
   7.17862950194240        7.79778479241255        6.28255964543854     
   7.29650936850286        3.61421937848879        3.94144978185850     
   3.19670092859784        3.41635464853516       0.175287540034475     
   3.08525440357034        4.18869701978622        4.26121841524328     
   6.90286882420379        3.87183009544821       0.101251370974255     
   1.01796217497303        3.63173982654026        1.97390634085388     
   5.02052281444456        4.27723904214958        5.86865863104008     
   5.04767194206376        3.58677268763958        2.23889648713357     
   1.16867259703801        3.60647113710334        6.04909914661327     
   3.71969146427529        7.53819746539266        4.34053594589844     
   7.13638326791583        7.48468415569347       0.180342802328847     
   7.22783886438501       0.168816568883852        4.31847657298135     
   3.26421642042053       0.322821800508471       0.318866773203731     
   5.21039284534320        7.60250085190842        2.18807012278306     
   1.21544850989210       0.296686410666284        6.14799632062348     
   1.30242438574802        7.39763996876961        2.19055472762370     
   5.30258706819321        7.43563984283423        6.48571091914102     
   3.51770273066116        5.82221268675606        1.84171982837168     
   7.46833744370029        5.83858187295127        6.23032314710832     
   3.13570876005903        1.84780011879294        2.67946392549892     
   6.78953801883180        1.98419665259420        6.39981576703815     
   7.02945104611185        1.79720586314902        1.84205172106659     
   3.48608807392192        1.88406135473071        5.84240259362685     
   2.87350159329767        5.88592225332926        6.36810143604139     
   6.99982041811408        5.77298103681246        2.18538075817988     
==================================================
     Total energy (eV)
--------------------------------------------------
  -274.949579165495     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.528414907311921       -1.54000250970196      -0.418590826201486     
  3.564667693063495E-002   1.50285921473080      -0.830018209699352     
 -0.856474668215338       0.468868092651547      -0.120317096607694     
  -1.25178292040150       0.222096429406999        1.29020929678273     
  0.795152801953419      -0.174518262987606       0.442669973927975     
  0.671607962679247      -0.522124206603892      -0.186433667593098     
 -0.192518508864679      -0.602232933987190       0.305575533694233     
  0.223317217057052      -0.182838196972854      -0.796294032031954     
  0.133854151596216       -1.12055426754120        1.08553957496425     
   1.60633074834084       0.855827106625091      -0.745754230383895     
 -0.526030569482834        2.60032968924395        1.77069439436899     
 -9.486864833903465E-003  0.183295289641680      -0.370281821847833     
  -2.55715862730007      -0.656034925220945      -0.870918192415172     
 -0.338370050525898       0.388072974993635       0.473905992567419     
  0.834387966417259       -1.10511242471533      -0.864742045815842     
  0.776396873404436      -0.765981956652189       -2.88304871574777     
 -0.429367769736432       0.203305463666296        1.58973688868152     
 -0.114828786491035       0.194718923364357      -0.146722393114695     
 -0.529424189125333      -0.285731384441983       -1.57711665174221     
  0.417511371601390       7.074219730040676E-002 -0.207492170218492     
   1.49046672361716       0.429067269767388      -0.125840523023508     
   1.46418251137646      -0.704392796749525       0.841784984867946     
  0.923285077315342       0.381015245199410      -0.270568761359992     
  -1.12609915034605      -0.435390202456754       0.945282744339518     
  -1.39992009727493      -8.709265454518930E-002  -1.65974248245828     
   1.09181414970912       0.229819176312008        1.76513314890945     
 -2.567948650387576E-002 -5.706866027714590E-002 -0.225829085486244     
 -0.905150278147312       0.223321851539164       0.849213885356194     
  0.902894988031865        1.07611991974876      -5.078014277063880E-002
  0.522110106449515       0.103070837276404       0.641052553648016     
 -0.129756594569659       0.548584636339480       0.706053572130895     
  -1.47345809147852      -0.145842647710387      -0.567681820605527     
  -1.69557884061069       -1.46940339141856       0.585896699100686     
  0.358270932654520      -0.367707996549162      -0.985124541885115     
 -0.329591433711260      -0.280746620091196      -0.384319204781536     
  0.823174183951290       0.126359149323370       -1.32454975611918     
  0.878099430020011        1.36463213891646       0.437496298421770     
 -0.123905039893036       0.571445969417277       0.567717799555565     
 -0.184034836208014       -1.12671805421996        1.17573679911352     
  0.763544890253298      -0.120142301503115       0.138016299470654     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -16.8919245414078        26.0880440157075       -8.45879470733548     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -10.6942115346235        13.7835138503305       0.429685622201455     
**************************************************
     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
--------------------------------------------------
  2.101279121379919E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.98209316777734       0.137168398270699      -0.100805298089087     
 -1.747867236867911E-011   7.74578429205020      -7.928586613812115E-002
  2.096144602311293E-012  2.357942480402525E-012   7.93543018986015     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.38368984512210        6.21420613331432        4.47086877654629     
   5.15280660972179        5.46021959943566       0.250605554606169     
   1.35823927747509        1.94477275881770        4.29746592938375     
   5.28247551834864        1.72787851788063       0.146704066261234     
   5.18671581172100        1.96375263531796        4.11344105220814     
  0.924201264573707        1.98307948840418       0.181059075409633     
   5.36257520586965        5.89452744384450        4.02913668262261     
   1.10704733029383        5.72898054249381       0.470618960461482     
   7.09619995040007        3.83991010278133        2.06050799471123     
   3.08900424385709        3.83049690614051        6.17495138938574     
   3.12966517513953        3.66828250106711        2.09592765841820     
   7.09622056026786        3.96382839410476        6.05268179840512     
   7.32045040652457        7.77107785538565        2.22675584919744     
   3.30856657012879        7.74605348646586        6.25460731581620     
   3.29777530020588        7.72965601214464        2.22042990181600     
   7.16014525612344        7.82339281689608        6.29228618548402     
   7.27520780101659        3.62660615494276        3.95359315014334     
   3.20884373706604        3.43966844598288       0.185222749409331     
   3.04640269015407        4.21711273720856        4.27795472412733     
   6.87569669674841        3.92604528090715       8.144052445922745E-002
   1.01974074127367        3.64179500051737        1.99735960574829     
   5.01097067353594        4.23778290458995        5.85642148454937     
   5.09276465915435        3.57102480418591        2.25658019300498     
   1.12524974049538        3.59898136832630        6.06485708181822     
   3.65852052420886        7.64430142527451        4.37389573135518     
   7.13085080720261        7.48673892284731       0.261388724951497     
   7.21232269402451       0.151868272705453        4.30144324920236     
   3.20059029711245       0.304756622808978       0.362098251111129     
   5.23651559195575        7.60363806402807        2.19751428982601     
   1.26906989467380       0.299677914997636        6.15571082553609     
   1.30024926850326        7.37759904554663        2.21487042395582     
   5.28337736319883        7.40275201775001        6.48975983791235     
   3.53109818900545        5.84548478308837        1.80120836332006     
   7.44614497851181        5.84160131506007        6.25834783620231     
   3.06399272864473        1.85803214600824        2.67249899743178     
   6.77917013429921        2.03282176122986        6.38788613929591     
   7.02072695772167        1.77966739685641        1.82405698556423     
   3.46069164614150        1.87910797168644        5.82029948907752     
   2.83769107018924        5.84596013390561        6.35133943445153     
   6.97724714859272        5.78877134422191        2.20690833332997     
==================================================
     Total energy (eV)
--------------------------------------------------
  -274.959817512856     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.477305230228131       -1.60857143134001      -0.356845684533537     
  3.454612294748184E-003   1.60275875392438      -0.931580718171226     
 -0.923372622352927       0.428263098611930       0.121815558398607     
  -1.34922319068256       0.277919086020329        1.10888589470607     
  0.580138354837576      -2.032074897071605E-002  0.306728558576603     
  0.684322658803701      -0.494435246227793      -0.316261809466673     
 -0.568870952011406      -0.507814356438147       0.504720126177896     
  0.275433854479968      -0.261994271799051      -0.779119649237889     
 -0.453801094221677      -0.562722505550144       0.856660865186983     
  0.949697833031666       0.608298440285681      -0.747687698871602     
  0.166899525194829        2.77784811972026        1.65921560216079     
 -0.206528537197823      -0.381773283065791      -0.532886752741601     
  -1.89527556644301       -1.73189531843453      -0.638792720676825     
 -0.195405970977031      -0.162731689562645       0.769126735374071     
  0.311780479160898      -0.769841643181644      -0.440880408181775     
  0.838845448583721      -0.936099393761412       -1.95053549623741     
 -0.326633556185845       0.139551206033843        1.42014114347607     
 -0.139129274400417       4.428847136710043E-002 -0.183308203547641     
 -0.439279684554206      -0.389036146127088       -1.78074803783732     
  0.757878986861959      -0.364941038421878       0.522635840922317     
   1.73828099368924       0.393228449674969      -0.276163961666979     
   1.40357095480496      -0.424143456343042       0.709435148706224     
 -9.879455488705569E-002  0.376781101686952      -0.316359887349523     
 -0.319555178941506      -0.417740245262899        1.00390939030352     
 -0.883368297591945      -0.977892835021832       -2.03760540170723     
  0.943558015132109       0.281280439352952       0.172139509288710     
 -2.975829516742583E-003  9.010945456341941E-002  0.200443156088447     
 -0.590970864247894       0.368410811583138      -4.136112570601121E-002
  0.491173721169857        1.20784759740013       6.422130224375373E-002
 -0.162359741524789       8.199147729025878E-002  0.581801576409424     
 -0.244883685292847       0.718628496337722       0.730305981075087     
  -1.23113797315578       0.202977228342836      -0.513875814013123     
  -1.81978093569972       -1.54901156516511        1.04695170412262     
  0.389638467710851       0.340385933933977       -1.03282117656723     
  0.201228899731824      -0.546886311564471      -0.461290272587815     
  0.767425166991189      -0.411573384129957       -1.21450823493669     
  0.943863197012300        2.48270474092051       0.420205013589746     
 -7.555277647077135E-002   1.03946618610089       0.949837986516682     
  5.585155931597966E-002 -0.324429622486581        1.24607293891156     
  0.901549945553054      -0.621874556279593       0.160259753298817     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -20.4834762659464        28.5773945325006       -5.28870496084715     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -14.7298936652691        11.2829623293286       -3.06687206795292     
**************************************************
     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
--------------------------------------------------
  2.127831708188322E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.97218642265993       0.152030573372930      -9.545737204011283E-002
 -1.748598242144292E-011   7.75269015153833      -6.783796244386202E-002
  2.084680596260925E-012  2.355053118139259E-012   7.92733949475353     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.36436783763021        6.23969812512170        4.46039528954102     
   5.14891892098754        5.45347741541775       0.255950469898976     
   1.35038219786900        1.95975128769803        4.29032750930766     
   5.27538246565551        1.71575734946805       0.156425969004690     
   5.19583343764658        1.96169465129619        4.14317232579246     
  0.935831224693806        1.98093571021825       0.194295121635888     
   5.36706843065294        5.91795313558139        4.03070148637031     
   1.10622647001999        5.75783415152569       0.472931106616716     
   7.10747237117746        3.83797073552782        2.07170446109593     
   3.09087658386516        3.84582865151815        6.17118823812594     
   3.11765703902793        3.67456285726720        2.10905686461033     
   7.09146954452122        4.00717339061423        6.06053028205632     
   7.28069361543659        7.80232746967585        2.23265594560231     
   3.28100117935679        7.76155286219745        6.27145758525457     
   3.30873753858481        7.73605096373474        2.21894778459396     
   7.14182312162032        7.84854966507817        6.29507220181172     
   7.24829870548683        3.64300523111798        3.99080159850114     
   3.21995167475441        3.46770928800405       0.191920697501818     
   3.00260474040222        4.24604487527863        4.26791775124827     
   6.85705621801691        3.97564061011294       6.965886815912392E-002
   1.04717559708148        3.65798891593844        2.01248867727942     
   5.02344354820020        4.19156065713363        5.85383522645723     
   5.13773160310818        3.56551960632891        2.26446529123195     
   1.07936591412839        3.59159430632085        6.09292799357971     
   3.58482630913887        7.73679702225746        4.38070572108488     
   7.13775923629830        7.49984897757253       0.345970350601020     
   7.19628612509236       0.138276134739312        4.27918139363052     
   3.12839736942788       0.291078356741954       0.398533362116725     
   5.26393258963793        7.62808992604779        2.20872109844395     
   1.32374340449937       0.305185360876045        6.17190891315874     
   1.29783875117984        7.37156033902688        2.24774679736170     
   5.24537015895733        7.37369716391357        6.48287571434178     
   3.51448583854520        5.84611431304538        1.77138048014316     
   7.42773389658662        5.85061862805897        6.27020709302633     
   2.99453704494781        1.86518776517171        2.66656540332174     
   6.78122667100030        2.07774332592371        6.35848215185528     
   7.02402253041140        1.79751732595359        1.81159114278232     
   3.43410236855683        1.89517384964052        5.80956377944770     
   2.80556129824482        5.80420898141774        6.35011251250758     
   6.96510250315737        5.79764927612475        2.22702938546584     
==================================================
     Total energy (eV)
--------------------------------------------------
  -274.972262920350     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.385109921177923       -1.58911581276075      -0.263621182286243     
 -0.157997195560308        1.72410857195004      -0.883592159452870     
  -1.00013648076488       0.327298720616984       0.386698195973678     
  -1.25549264490881       0.343931157054043       0.817615546766091     
  0.419396886690391       0.101891026947035       0.201823417909744     
  0.693482324707929      -0.508095360954358      -0.354279949304382     
 -0.791615930720787      -0.494807809582111       0.646424690774417     
  0.344256099215384      -0.301095581703441      -0.685255660016279     
 -0.526316118532952      -9.421406563455723E-002  0.887364674971406     
  0.482565571707413       0.349989290742422      -0.817395812494414     
  0.624772709863090        2.81529043650643        1.53115843671271     
 -0.378867788120668       -1.11329018304207      -0.712026494001302     
  -1.08001969614405       -2.33820931314806      -0.181982036051236     
  0.110233737980718      -0.493005881871808       0.647270861366197     
 -0.300468326182453      -0.670752239719325       0.166787123405045     
  0.827675182758202      -0.944371421096271       -1.29791552432084     
 -0.225803326495040       0.171220912891597       0.978203991062101     
 -0.124910912542806      -0.110773653763059      -0.107925842248764     
 -0.262594440071933      -0.529605502393818       -1.69373569365538     
   1.10792327228134      -0.759208755872454       0.946644094955590     
   1.37325421859759       0.407432596996468      -0.317461150927975     
  0.943321307885973      -0.116950645762190       0.518984006863115     
 -0.833566836934812       0.345650398284088      -0.299869772437467     
  0.560582219683140      -0.346476316760168       0.957865784179703     
 -0.514852209393359       -1.53957647198117       -2.06174619134849     
  0.670526582661581       0.264701588037435       -1.44281513740213     
  1.835006306887943E-003  0.227867603753156       0.557085817533911     
 -0.307702477667340       0.499491670729193      -0.820326666953740     
 -7.670160091952034E-002   1.18876308114344       0.120813746193134     
  -1.01569814933571       4.840673321579710E-002  0.433933940995393     
 -0.328992677815075       0.824863829582858       0.663960123501725     
 -0.797842368085550       0.519758467025041      -0.370037835269185     
  -1.64488892310908       -1.28249332795092        1.31946493247159     
  0.409932674954758        1.08411695444430      -0.983305304672652     
  0.709059342482578      -0.675924012861737      -0.673022369212714     
  0.553717768270250      -0.916316983368922      -0.842311296031640     
  0.955474305017636        2.87629236890124       0.410474417172845     
  6.731311934779953E-002   1.05697261103890        1.18327937945736     
  0.229129584553693       0.506808631268868        1.20842227160546     
  0.924863359499214      -0.860919579026822       0.225431487654390     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -22.2024060266672        29.6124571671649       -1.54787454902913     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -20.0154820481892        8.98301337461013       -5.33156538218595     
**************************************************
     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
--------------------------------------------------
  2.127831708188322E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.96278490115174       0.167586861637159      -8.809022189028567E-002
 -1.756596683447034E-011   7.76015058494625      -5.546650366938845E-002
  2.072585173726836E-012  2.349504940026153E-012   7.91755095762175     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.34603812716741        6.26290146530815        4.44844744187182     
   5.14561723041306        5.45192770543368       0.261065832562016     
   1.34046510994196        1.97497168639923        4.28313888501030     
   5.26464456241999        1.70562982702244       0.168716571913468     
   5.20614971422833        1.96073054457313        4.17277967844677     
  0.949282123299935        1.97719754007014       0.206788909193215     
   5.37004900987602        5.94194977665386        4.03552701577212     
   1.10765016058289        5.78952055268069       0.475513651661143     
   7.11843739284150        3.83615863452698        2.08695650399869     
   3.09459053395317        3.86423716704336        6.16683098269750     
   3.10727793115819        3.68921725093647        2.12649490348830     
   7.08592864650633        4.04893630108788        6.06813413437109     
   7.23795899782975        7.83002517941317        2.24156839782918     
   3.25384491099509        7.77754672796174        6.28964819200477     
   3.31909948568406        7.74134091219927        2.21617126828885     
   7.12658878548348        7.87341739130298        6.29620923472851     
   7.22099519568798        3.66518778877515        4.04269140881442     
   3.22658456062622        3.49568352568175       0.194005420325574     
   2.95805473327421        4.26848295039215        4.23518969386456     
   6.85467697130356        4.01452638901885       7.551058860212038E-002
   1.09122420764765        3.68117333975024        2.02239607909454     
   5.05357388769860        4.14186959044778        5.86063337241238     
   5.17431197403225        3.56553716098370        2.26876685852189     
   1.04518643164538        3.58483141476220        6.13579534785884     
   3.50488593615323        7.80447398803341        4.36244491084570     
   7.15367412803974        7.52106703050486       0.407233158526724     
   7.18638915552564        7.89305180061215        4.20426671249772     
   3.05227707671943       0.283368432303438       0.421682425097688     
   5.28649698253588        7.66834089817486        2.22244950234510     
   1.36304696291256       0.313280258649156        6.19552210945590     
   1.29070975589683        7.37936995954989        2.28804087626078     
   5.19637005091401        7.34823255802052        6.47126975460209     
   3.47492375170414        5.81941820647141        1.76212108974343     
   7.41071451257484        5.87831936637154        6.26967480648065     
   2.93216843131747        1.86779745177553        2.65192816436295     
   6.79232288744342        2.11338708502157        6.31737920802651     
   7.04053832704528        1.85787863585732        1.81183830905040     
   3.40275718863558        1.93025884358936        5.81245282729403     
   2.78185864683927        5.76747004211822        6.36745593622232     
   6.96602473778567        5.79866993114789        2.24907918719692     
==================================================
     Total energy (eV)
--------------------------------------------------
  -275.159098876877     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.244248213536468       -1.58785082792506      -0.175291706580816     
 -0.379482661263387        1.72986574085213      -0.663479603945616     
  -1.04902099019208       0.227528286335703       0.542213548752430     
  -1.06606329514958       0.493937392913045       0.595776651056460     
  0.263008370952066       0.197669642628963       0.102019335668869     
  0.709949990055661      -0.473219033506770      -0.282644751794506     
 -0.914434938636904      -0.541212365489334       0.679767174458095     
  0.389058008381606      -0.362059664512943      -0.506007146474717     
 -0.299112865728860       0.461414500760802        1.14059599536415     
  0.276713557640437       9.946427111789077E-002 -0.953276726564428     
  0.886278284975236        2.59389369862566        1.39178363133732     
 -0.362503650581479       -1.76450868090866      -0.670981264051093     
 -0.200759981650174       -2.04709270064725       0.185863960251090     
  0.573712381151298      -0.455627202831556       0.200893516730356     
 -0.966242778122616      -0.732782293861812       0.602932630476128     
  0.869384205693315      -0.975276056174020      -0.926595796618031     
 -0.107881352990567       0.222080247414659       0.367736891076485     
  2.013288883938243E-002 -0.299701689010822       0.353023566936313     
 -1.147681852398851E-002 -0.611475965130080       -1.55272154080459     
   1.30629987134544      -0.933407120982416       0.992060933773446     
  0.535228334728255       0.435079092916272      -0.351373836082966     
  0.299475261392905       0.227193894180726       0.288049410795504     
  -1.17437110058564       0.334837174775860      -0.243168201567984     
   1.10124482880485      -0.198182414581646       0.841913978511726     
 -0.207659733744767       -1.68936954859470       -1.80284687551606     
  0.365306300917238       0.372308047245234       -2.74681165202491     
 -5.886882556522005E-002  0.349902975576852        1.02286957846364     
 -3.661327673603886E-002  0.444175224358903       -1.07071344822545     
 -0.741084874925172        1.06044678852066       9.588739763742624E-002
  -1.70112175317611       4.174166738531650E-003  0.235952847990313     
 -0.313785942036575       0.880294458966168       0.484129431820498     
 -0.567564571706065       0.765059059182012      -0.261997911360607     
  -1.24034421710215      -0.814191255300385        1.33961950842770     
  0.361701935921357        1.33684710100343      -0.947830849122802     
   1.08587614054216      -0.467840109697397      -0.853176773374433     
  0.261122502529577       -1.14728766158806      -0.402182175763791     
   1.00958505993652        1.77698203502166       0.459246424905444     
  0.167656935951073       0.798462665940334        1.16033577525798     
  0.332154509327312       0.901160620597349        1.07697523696920     
  0.825353373919397      -0.610841584474924       0.253212454849052     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -19.4275851631070        24.3806663006876        5.64433189558684     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -23.8067944395844        7.83211563418450       -6.63161432181823     
**************************************************
     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
--------------------------------------------------
  2.127831708188322E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95298142504138       0.183819002228157      -8.193615823076150E-002
 -1.757196379416384E-011   7.76941505097264      -4.115213641347373E-002
  2.059309258813350E-012  2.347092103638087E-012   7.90796588154559     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.32839078198365        6.28289752308156        4.43645937403868     
   5.14043494500648        5.45700069654000       0.265224190008117     
   1.32721619381143        1.99164282229216        4.28039804342083     
   5.25082376621350        1.69615009699006       0.181994430348830     
   5.21746900959739        1.96179102918878        4.20252841747361     
  0.962594384306868        1.97102830719135       0.216504494765113     
   5.36933525547730        5.96734119247875        4.04256884425445     
   1.11041303865587        5.82162920430974       0.478387771086095     
   7.12778921310911        3.83563591934912        2.10351135582720     
   3.09857157877705        3.88423612439893        6.16180329885248     
   3.09752828656577        3.71254965561292        2.14728906637251     
   7.07854344484517        4.08634432268252        6.07329121749624     
   7.19314923065895        7.85384405919581        2.25211426134238     
   3.22819333242843        7.79351106459808        6.30886244499334     
   3.32745268683668        7.74606322783471        2.21566934508151     
   7.11311938336606        7.89931186715300        6.29575071459720     
   7.19185181622577        3.69547417486198        4.09379307495718     
   3.23039937731425        3.52159975979402       0.193701433512301     
   2.91528330797911        4.28523986071982        4.18574756815691     
   6.87140231874508        4.04095627028541       0.100961447882796     
   1.14051929424420        3.70964316786186        2.03254257900401     
   5.08927072638299        4.09685095454861        5.87073635473818     
   5.18992764912639        3.57086711807145        2.27155815930939     
   1.02505460534354        3.57637026246300        6.19217985431567     
   3.42389727079324        7.84822594116587        4.32451983139342     
   7.17186466143817        7.54784069076549       0.428008203469072     
   7.17570328673486        7.90035663384060        4.20905679746484     
   2.97358363848440       0.284801262082808       0.429637825107304     
   5.29497842976677        7.72666297010694        2.23464213197691     
   1.37261604409853       0.321235704647952        6.22903112692023     
   1.28343768222842        7.39288730221190        2.33463342015124     
   5.14213427765761        7.33512098439469        6.45827753019340     
   3.41828362460664        5.78176860396974        1.77463359256945     
   7.39317418263509        5.92695116059335        6.25568385298008     
   2.88604950543380        1.86810527181288        2.62123343470253     
   6.80625491038956        2.13313192192443        6.27400855267503     
   7.07032141413374        1.94759304438390        1.82073106753207     
   3.37176285797761        1.98159491981825        5.82938705218226     
   2.76443533092673        5.74569750844759        6.39988270226829     
   6.98369852119605        5.79478039476234        2.27541488652629     
==================================================
     Total energy (eV)
--------------------------------------------------
  -275.434086552610     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.139050600118019       -1.59359167794148       3.659764015884869E-004
 -0.527818865432867        1.56168237809032      -0.425332651527985     
 -0.952177239696178       0.118292628942726       0.591252441337415     
 -0.870938240470215       0.712373263039103       0.431251512110401     
  7.180414109371452E-002  0.269921888646187       4.129928277987821E-002
  0.739004158757629      -0.352558144273167      -0.188302588119976     
 -0.928928798269955      -0.626044165407782       0.703659329347796     
  0.386363824002701      -0.452657725069797      -0.345273580504411     
 -0.173866007123073        1.47980075262486        1.32672207183926     
  6.455957347580429E-002 -2.209644379117876E-002 -0.955155691230339     
   1.17053060866217        2.27121807588526        1.17692820981899     
 -0.114869085544107       -2.00863852962603      -0.368815317436143     
   1.02936166483856       -1.32140837592410       0.167862572309003     
  0.757802080814084      -0.371011114591908      -0.426150065030250     
  -1.79314797934879      -0.706327782880805       0.926425670906508     
  0.730246316602081      -0.923679451387344      -0.746077540714813     
  4.430355307172779E-002  0.203918514114630      -0.252461240172534     
  0.189812835686040      -0.418028018384569       0.397701809733667     
  0.212798993906254      -0.680623990816902      -0.850160758136754     
   1.23091393710934      -0.853389593535984       0.788614239111077     
 -0.185126775984739       0.451832525132919      -0.364028075423023     
 -0.376857974102327       0.643877648708518       0.136227514595569     
  -1.43125552338772       0.323632729293915      -0.111618534152018     
   1.42309333532711      -7.394128078083499E-002  0.600233358310920     
  5.169427628433344E-002  -1.58724961820080       -1.11407143841183     
  8.417122379387224E-002  0.572715038399733       -2.94391678549664     
 -0.173146744179509       0.445530795458928        1.13741885221023     
  0.326442884629291       0.303283715182009       -1.07281916303077     
  -1.47075162926287       0.818490819160675      -2.710085840812595E-003
  -2.28293838381094      -5.802898267503784E-002 -4.016628004508734E-002
 -0.238114439655263       0.890302608581389       0.215990282898825     
 -2.989346082343153E-003  0.947860777235221      -0.198994299439500     
 -0.685034756983419      -0.282631891499072        1.11565184900552     
  0.328776321607468       0.940493473126793      -0.862174738908923     
   1.24602263193042      -0.290563352780947      -0.886556146781099     
  3.612749733281498E-002  -1.16598087954943       1.248055305983094E-002
  0.924732735180423      -0.415828077910457       0.469640260349912     
  0.321375302796570       2.967702163700271E-002  0.870978290425540     
  0.387250904859403        1.27900084718683       0.815489517356949     
  0.591442190677001      -5.922900391765500E-002  0.234185382578551     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -11.8656405271303        18.6883490201513        7.59508530603992     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -27.9468514013744        6.70792071575521       -5.92748744691907     
**************************************************
     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
--------------------------------------------------
  2.127831708188322E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94366585219209       0.198900173088400      -7.510688065128145E-002
 -1.759535944373868E-011   7.78080957108397      -2.717559661308940E-002
  2.055631699056334E-012  2.347347067318049E-012   7.89868523510753     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.30958815164447        6.29987741064026        4.42490211511993     
   5.13378674221966        5.46602483026957       0.266168334124928     
   1.31050666599543        2.00813724961263        4.28098453323845     
   5.23582802029549        1.68884904720424       0.196934012444651     
   5.22798735594019        1.96525250899467        4.23378830200921     
  0.976847673825168        1.96425531864021       0.226307396499530     
   5.36691295165761        5.99321282397206        4.05235466561345     
   1.11346364747011        5.85408456512542       0.481049802371013     
   7.13786137335453        3.83866224159675        2.12434589435269     
   3.10199920817332        3.90387159680720        6.15448523827532     
   3.08999155968038        3.74145486154245        2.17202999991390     
   7.07107048086848        4.11936798947179        6.07802694534964     
   7.15301804593114        7.87560782299429        2.26111842313099     
   3.20438546422796        7.80956437027358        6.32577566353870     
   3.33220071984096        7.75048219028232        2.21692530033500     
   7.10245101743115        7.92613696821070        6.29383504258155     
   7.16756528596989        3.73074688339048        4.13972688142922     
   3.23416732529207        3.54023348943403       0.196841476398134     
   2.88001351417204        4.29086628808131        4.13055400491622     
   6.90263797284010        4.05398380631409       0.139671045170660     
   1.18658773349328        3.74463791855879        2.03858617320351     
   5.12219776916861        4.06054718641800        5.88422139885971     
   5.17978503470736        3.58112489592270        2.27040288616614     
   1.02474275101234        3.56657368367746        6.25297455487324     
   3.34303830054090       8.963277847854273E-002   4.29881594630340     
   7.18895285899324        7.58357124268772       0.410718795092815     
   7.16639517271281        7.91425331711070        4.22768316208052     
   2.90677288184647       0.289615665953750       0.416732565322118     
   5.28113534716446        7.80152491386353        2.24553767170485     
   1.34609204995840       0.325807237947579        6.26267839378819     
   1.27939166726669        7.41917530539521        2.38664892633324     
   5.08851969007513        7.33457111812734        6.43999428063137     
   3.34994221301795        5.73911782010518        1.80298545818559     
   7.37894168569241        5.98687397880264        6.22949646462985     
   2.85997739174799        1.86667107492206        2.57595321052817     
   6.81732365484083        2.13308473153220        6.23586672726417     
   7.11499712927558        2.03697664014913        1.83479973161444     
   3.34349197002839        2.03345273964171        5.85928298843123     
   2.75612958066193        5.75123181441638        6.44289901707325     
   7.01342053585355        5.79384773571875        2.31079618967675     
==================================================
     Total energy (eV)
--------------------------------------------------
  -275.582725444136     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -8.758769413240901E-002  -1.61145441052163       0.208088676218450     
 -0.563916130056447        1.28101363694286      -0.201483466981974     
 -0.768809095273993      -3.049079726936356E-002  0.534140214839686     
 -0.698999827962933       0.927963462219781       0.331327054355956     
 -0.104341921942475       0.308821438477920      -6.860326997309769E-002
  0.773652629292742      -0.209676428065002      -9.762105010081720E-002
 -0.872883197024655      -0.662746975309154       0.705546026754428     
  0.325804754517404      -0.535205361114002      -0.203842637646684     
 -0.208310604385349        3.02382684985290        1.49572421714378     
 -0.193313152339463       0.124396000598839      -0.678187459870680     
   1.41931209030696        1.64584174960683       0.725092948251296     
  0.467083301351289       -2.00331229497206       0.144092514578307     
   2.14581231294486      -0.916054513462024      -9.478115305716474E-002
  0.336053250761499      -0.305907748986441      -0.970044115755914     
  -2.72524180792195      -0.569092864275660       0.917600948648175     
  0.626719789825672      -0.761668506808580      -0.660609319030128     
  0.155923200652316       0.120960106393411      -0.679847226006694     
  0.355326857354244      -0.437155207950335       0.543953654803771     
  0.370875984035731      -0.631591996630549      -0.129492898730203     
  0.879934522188091      -0.548956517835669       0.284072257654780     
 -0.895650566103719       0.417704686122074      -0.369402397878150     
  -1.01122947482831       0.962252465883590       5.462385447895746E-002
  -1.30904827435281       0.262606474946550       3.014984335214965E-002
   1.42087681626311       0.137636528660551       0.244674378024619     
  0.335496871777132       -1.36724206220327      -0.142348870738803     
 -0.186130227298508       0.748294079678493       -2.21827549303195     
 -0.322890743339860       0.483625523649900       0.919506276274907     
  0.743124397462886       0.107278315504663      -0.806413392733420     
  -1.62279664801392       0.570731223123656      -8.857961558637927E-002
  -2.27040250826799      -0.128371236375260      -0.350190680048042     
 -0.324971842974051       0.846284013550900      -0.201485931772849     
  0.577257654938503        1.02092418411910      -0.128633795623180     
 -0.107772700843501       0.279986105109302       0.797568098088148     
  0.262460228636087       3.140739657779921E-002 -0.749739122269139     
   1.29188862988811       3.505657202373574E-002 -0.862236482390142     
 -9.892131669940579E-002 -0.853499923051803       0.327272591361507     
  0.652307416081466       -2.82475776377888       0.389620384596062     
  0.462105950907996      -0.937132811193222       0.454641974323142     
  0.475870787847754        1.41148824819537       0.438219962802815     
  0.295108174906679       0.584449953320675       0.159960327497979     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -5.95970239379865        13.7790820773308        10.3526869036607     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -30.8744832179858        5.23461457523157       -4.36645145635624     
**************************************************
     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
--------------------------------------------------
  2.127831708188322E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.81779007843251       0.162862125796822       0.157727213421402     
 -1.795317994947174E-011   8.01352436746223       0.107836388172285     
  1.840302150672481E-012  2.378077358247870E-012   7.84851241214858     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.02790886062781        5.62539429962959        4.04932300246436     
   4.94241795752564        6.10095954553429       0.449857496319876     
   1.07063698407748        1.87661657770989        4.29421604797770     
   4.90746763661013        1.96734435179806       0.500977381272724     
   5.07046283076243        2.11547020585355        4.46703179933174     
   1.33721173867802        1.94081038029702       0.546402660148951     
   4.94966375629288        5.98965776161376        4.43524961841232     
   1.20941626994176        6.05462635637884       0.358446115149621     
   6.95275344083142        4.14709467380700        2.46321285744364     
   3.12761911965540        3.89036218524688        6.38735815799742     
   3.12274093537114        4.02887211486405        2.51017472927096     
   7.02926581884088        3.96906742705465        6.53638274621736     
   6.85098582615564        8.15288280426108        2.44415338609291     
   3.13704168548823        7.90980807118772        6.27756631627330     
   3.11073559457371        7.98476133365237        2.42090070537265     
   7.09925516370592        7.99399859740772        6.46501895998151     
   7.42560238301299        3.98436545852416        4.48998817978755     
   3.33687840886505        3.76047187700079       0.519041385070582     
   2.95880933392509        4.04812686247661        4.41924945731315     
   6.60243390999368        4.12062944150001       0.614028285693543     
   1.19669037053841        3.94496928235294        2.01136152858527     
   5.10176857012594        3.80687848542825        6.26315296907485     
   5.13564912827693        3.97437840212371        3.00416861873492     
   1.11065021393921        3.68731595387741        6.67371936390921     
   3.08794157423569        7.80159632799913        4.26407082817810     
   7.03452769479527        7.85454397944546       0.549108385437730     
   6.86317228812699        8.13485276686882        4.48079588934698     
   2.91856561440817       6.229140151418015E-002  0.377509650338371     
   4.99453283954949        8.04113742335690        2.41317813453862     
   1.19419796536536        7.85243607072088        6.11020191911919     
   1.14451422720441        7.66793869126318        2.36009371877605     
   5.12500816726483        7.90079096493892        6.47296910318269     
   3.19595636010472        5.99878159634373        2.21282328506890     
   7.03040116565379        5.95055354788084        6.42586846181214     
   3.01355155009198        2.04686326988211        2.72395108345899     
   6.84835160014206        1.95983302171940        6.36930516073255     
   6.73476923427396        2.26564226251679        2.06871538206500     
   3.18288366714283        1.80973721167493        6.39446347828389     
   2.92749644035976        5.74259004912893        6.31070411827526     
   6.83436182313204        6.01841628447866        2.62111548341172     
==================================================
     Total energy (eV)
--------------------------------------------------
  -275.885377586950     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.553127079937428        1.98726328190897       0.914569313318042     
  0.602922956237064      -0.287362115808368      -0.147581937620792     
  0.232757258856247      -0.536896557415578       0.369789527711054     
  0.691810922128150      -0.145276152290801      -0.715377479441711     
  2.126453531391195E-002 -0.981363702094898       0.192242316549241     
 -0.705070382395649       4.388072488274054E-002 -0.288433853409791     
  0.461840465489421       0.244354818166354       0.280265643154175     
 -0.222305149689957      -0.405067073076888       5.542580062252907E-002
  0.793432113714805       -1.58212633349030       0.574257726167353     
 -0.610940616015668       -1.40942894729979       8.250668624490810E-002
  0.569868819799169       -1.01342998966442       -1.37418370636098     
  7.754254595890279E-002  0.259018972109482      -0.620431240948016     
   3.13563260034037      -0.586970211460288        1.59247324325238     
 -0.293647325067148      -0.315690363357272       0.288031629252167     
  -1.91254206726042      -7.636031184619696E-002  0.295176230285380     
  -1.54573053761787       0.263714628824819       -1.01373208662291     
 -0.769929666120754      -0.721795722778620       4.478158230731761E-002
  0.238637129458985       0.604891484696836       0.172642419097158     
 -0.505006202786543      -0.157531695764925       0.212822136631304     
 -0.262708163330083       0.858032340752034       -1.55824781190940     
 -0.984093162365209       0.496669033686994       0.439498414191390     
 -0.550651589819444       0.887873895769831      -0.408040838358444     
  -1.53848595680211       0.850633713848315      -0.359364432789558     
  0.462786588473073       0.178615564595044      -0.144867038953133     
  0.467028216017996      -0.235024228520367        2.11919564491134     
  0.194827094842015       5.836285417570621E-003 -0.184336276539957     
  0.129987474579829       0.306968613814209      -0.720699384852371     
  0.661804706541548      -0.320043194849160      -0.957803276148905     
 -0.108974639934178       0.243234385561140      -0.388268286887669     
 -0.105316610092323       0.161651833928686       0.193133806055253     
  -1.05131983536150       0.914922981197321       0.196144019002304     
 -0.777157995929569      -0.441657041865959       0.243247323709913     
  0.194869981225517      -0.196038758021483      -6.593149878232279E-002
  0.142846010618243       8.361460228491875E-002 -0.234037774026096     
 -1.655267721367553E-002  -1.05421529788648      -0.679757460598823     
  0.591645275084729       2.228676239286399E-002  0.390975919955020     
   1.35046829778573       -2.96575314554747        1.10165476691629     
 -0.134585972867001        1.18916507796498      -0.633320354704103     
  0.491463036658814        2.20751701350982       0.639470747769646     
  2.945346558884561E-002   1.62407056420967       9.283284385941609E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   10.0392346895182       -25.3198277963185       -4.62159611233307     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -18.3259468508549       -9.73538009424846       -11.2633441545367     
**************************************************
     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
--------------------------------------------------
  2.143212983482727E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.81315862936079       0.144308148433318       0.167349005794508     
 -1.792303575187577E-011   8.01588003224435       9.704019332457477E-002
  1.754856842107782E-012  2.388962361394945E-012   7.84902560058914     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.02363253251056        5.58927867538742        4.03276783799784     
   4.95265962999211        6.14160295914973       0.456061708808580     
   1.07230740068740        1.84773395254735        4.28536601217717     
   4.92028588484578        1.95902425413845       0.501144725889157     
   5.06267661712571        2.10895375906912        4.45528226227401     
   1.32164241296962        1.93386847234471       0.548129526818826     
   4.93401770755900        5.96603478066816        4.42402274589043     
   1.21414700504904        6.03475194479835       0.344252729274186     
   6.93069147614619        4.11420077254750        2.45642637856485     
   3.11099701911880        3.86559702137004        6.38686194663494     
   3.10940845655530        4.03406236330474        2.52191316039804     
   7.02119896188511        3.95759216572981        6.54394453432766     
   6.86582587735056       0.129621721616111        2.35001060567202     
   3.13568229905179        7.90265796618536        6.29817046379299     
   3.11714173195028        7.96559810198846        2.39508902649844     
   7.12710838367566        7.98317828334594        6.48320836455487     
   7.41280083897718        3.94794002736810        4.49793368151562     
   3.33496494386098        3.77386939230688       0.529225993238312     
   2.94930195630214        4.03885696995205        4.35808383849707     
   6.54030523500088        4.08777082108222       0.627124975991920     
   1.21291960261439        3.94280425955895        2.02592946238178     
   5.10560147020815        3.80352337717776        6.23591395033893     
   5.12378417232989        3.98909818618659        2.99066573662521     
   1.11302148893556        3.72026379851154        6.64838677400594     
   3.14536239391211        7.80784773217903        4.25063144550725     
   6.97569667485626        7.83592128306645       0.544147067383772     
   6.83701079760313        8.12766983498130        4.48421034129048     
   2.94634624458344        8.05096839024415       0.429538856000608     
   5.00033997230591        8.08369789144626        2.36951470855417     
   1.14928690697403        7.83377410250440        6.16481225997433     
   1.10334102703741        7.68526645453227        2.35637838086245     
   5.06492756822889        7.83626609400946        6.49293026227269     
   3.17263118676448        5.98313144176380        2.19189387061428     
   7.02662226313026        5.97410076389362        6.43068023525354     
   3.02452364482630        2.01727566653625        2.72596186342102     
   6.86848216290796        1.91221429775865        6.33427415143193     
   6.70909468087690        2.24397802598020        2.04073818789247     
   3.18962992862851        1.83536580592215        6.38330286399270     
   2.98829129406082        5.74131970070909        6.31894545300451     
   6.81445463864547        6.00804872205555        2.65633564174813     
==================================================
     Total energy (eV)
--------------------------------------------------
  -275.817709607869     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.316649936413117        2.15159543014265       0.960722512326925     
  0.564633805457100      -0.599069418293211      -0.128149254459906     
  0.187533684495882      -0.467986362846415       0.332471156629539     
  0.395326649640334      -5.334957969427672E-002 -0.851277678114909     
  5.294700161150852E-002  -1.04965326259463       0.144769970118513     
 -0.468549784222051       8.791049029691839E-002 -0.282621215909842     
  0.559392760974201       0.419933591691364       0.507106610294051     
 -0.192891410549776      -0.402235757563178       9.798256187436337E-002
   1.04461494644277      -0.858431078901802       0.877976596510000     
 -7.661558722722048E-002 -0.766520965782228       2.203066884487078E-002
   1.06959777469275       -1.56118876500285       -2.75056749877159     
 -5.756102873353031E-002  0.259238015536988      -0.796925125943932     
   2.64316591325497      -0.738271664915023        1.67979322185034     
 -0.477072071855216      -0.137835941039544      -0.396093099839903     
  -1.89736718909765       0.157272122611715       0.513595241504348     
  -3.36207999531570       8.435369907205709E-002  -1.39674272133351     
 -0.722109485985838      -0.764559341622648      -6.036847178982695E-002
  0.200288444376027       0.395436876065375      -5.132817276146559E-002
 -0.557547392970071      -9.795307995754872E-002   1.84559582052022     
 -9.058568585240631E-002   1.02417722637244       -1.88755197285907     
  -1.54063873971829       0.413040006417654       0.287024891366425     
 -0.489121571220840       0.782056354843552      -0.351826173163063     
  -1.57463528775005       0.551887104061209      -0.254064240880897     
  0.188585016571983       4.644354958213644E-002  0.122812972642445     
  0.151209088722529      -0.276966860934088        2.05073118660018     
  0.360704378538728       1.260314637483088E-002  5.723309699055953E-004
  0.207747685305849       0.283951442634252      -0.638583575483671     
  0.234777180708381      -0.205660900525060      -4.702600237368877E-002
 -0.262100533184918       0.125776907852424      -0.372741661470189     
   1.39648781822878       0.247015939137174      -7.226867259572070E-002
 -0.400102697543580       0.853166326148573       9.833361943433500E-002
  0.161406615477772      -0.112640722142415       3.478592031600558E-002
  9.462491525089256E-002  9.387179657942116E-002  1.779132062939751E-002
  0.181031370164463      -0.558250888888421      -0.178654816159324     
 -0.104005678047432      -0.731056632895375      -0.800440516885538     
  0.511325638180540       0.573066752859149       0.616607752575454     
   1.61417044239889       -2.99467946294182        1.33198528641381     
 -0.283246394094652       0.504512183269517      -0.623941106658928     
  0.256420837636285        2.02472213422559       0.471505611475200     
  0.157290591367659        1.28639688791021      -7.684054318959777E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   17.3755859138363       -26.0242802424618      -0.954351106678489     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -15.3370870263928       -8.01946542776990       -12.3040116548721     
**************************************************
     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
--------------------------------------------------
  2.143212983482727E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.79464255552389       7.774410505859114E-002  0.208280018726268     
 -1.797710731396771E-011   8.03517976068041       3.022303394494789E-002
  1.736238219285376E-012  2.393017132603350E-012   7.84751406728429     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.00459826055819        5.50599697128398        3.99217638238819     
   5.00268968912338        6.29361031354753       0.468223487756913     
   1.07288014219798        1.71264214286650        4.25928286910351     
   4.97435596477250        1.92849111804625       0.476440866384818     
   5.04035707583460        2.05758895411029        4.39489283681471     
   1.24366305643020        1.91422529548004       0.519356658202411     
   4.87460456795843        5.90262821973582        4.38270436669582     
   1.23651863847225        5.94761235265322       0.271187994457298     
   6.86001897410851        3.98158813955003        2.43265338562597     
   3.04713642580691        3.78385932923313        6.37561800147359     
   3.09296221117985        4.01681252316570        2.46637530261402     
   6.98563664621012        3.92484206980091        6.52168331754908     
   6.95552054763712        8.09326653101675        2.46931818683980     
   3.11711318313820        7.88281358069196        6.32308092279586     
   3.10486081581828        7.90115383919188        2.29311741638684     
   7.14950765299897        7.95053132630349        6.48505685118734     
   7.22398158688959        3.71466247038056        4.47008370683547     
   3.34429918579161        3.83669887458179       0.511330504124073     
   2.79908815807934        3.98697050907697        4.47391616945094     
   6.33576421571303        4.07629437703685       0.485901736115556     
   1.04554928500487        3.99695105687208        2.05400394266793     
   5.02491135171196        3.93014020783796        6.04798044958825     
   4.90848002254212        4.07182370492228        2.84650065428144     
   1.14233305174111        3.84773827372128        6.58360525748279     
   3.35272736369640        7.80538456169438        4.39540653350429     
   6.81600058190512        7.79713603165230       0.528646182613288     
   6.82569793835056       0.121248922623196        4.38991950715040     
   2.99477542533413        7.96865069986003       0.362186995220994     
   4.98176210553505       0.258011277398604        2.09662188579848     
   1.26474370897803        7.82364959208180        6.35706997085184     
   1.02279988626841        7.89253456641417        2.29858861262598     
   5.00212192392577        7.65803160705069        6.49705937104991     
   3.06004485018417        5.95581050814455        2.11782558331145     
   7.06471833817511        5.95001499439721        6.40017617234119     
   3.03694867975094        1.87199691101651        2.57542205805331     
   7.01181069846592        1.85878670306049        6.35400262594155     
   6.85693104519112        1.88007242481212        2.12009594658209     
   3.17981067747783        1.90195170745453        6.24360538118567     
   3.23252489436138        5.96580479260593        6.42473916899568     
   6.76270073409177        6.09283304358066        2.74765629908928     
==================================================
     Total energy (eV)
--------------------------------------------------
  -275.438607433414     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.553500565676421        1.59615125536688        1.02565944934384     
  4.974915219280562E-002  -2.17736696077043       0.361815802155273     
  0.330344173923024       0.216166390361547       0.169172867419813     
  9.618623423782935E-002  0.407242920677501      -0.866070997563766     
  1.462222029491056E-002 -0.686550110947726       2.116032536078462E-002
  3.567965991606065E-002  0.100519463491508      -0.193576867595514     
  0.676279554272493       0.561975317699094        1.17339788234791     
 -0.247355907448750      -0.238164412124776       0.121357260440933     
 -0.525371648688112       0.350787182158512       0.302386934855868     
   1.74684939950114        2.27403322503198       0.383534068617618     
  -1.29344667553913       -1.88950310520114       -1.38856772527466     
 -0.915022865046291       0.218412486768167       -1.49876379410258     
  -1.64269972169993       -2.85976920950359       0.688280434846184     
   1.77982553850233       0.116606245113093       -1.43650710476278     
 -0.487462172672519        1.17608345778112        2.58494589100699     
  -3.03596355138806      -0.754043864742883       -1.45166030800472     
  9.159576196669071E-002  1.777802527839335E-002 -0.447182134307366     
 -0.243628303288185      -0.276386743173779      -0.389713316069061     
 -0.272024715218299      -0.109173951270010       -1.00023445258385     
   1.15242708571909      -6.668951471600869E-002  0.992763199455165     
  0.261985523002014      -0.202506689752037      -0.419759928204090     
  0.389900486188166      -0.210427555408441       1.429525245635940E-002
   1.61478733116624      -0.742786904821608      -0.206464279340145     
  -1.23706277476155      -0.147902073967033       0.623142198577340     
 -0.753570498162338       0.330760243147842       -1.19430665979696     
   1.58348460088618       0.355343282719527      -8.850346851850706E-002
  0.454614478699257       0.323970856238172       0.353893928905434     
 -0.423069419132234       0.727157735833673       0.981792275223500     
 -0.122776328872721       -1.27688641204136        1.05464218660331     
  -1.96438273206096       0.499478508660287      -0.491391687991418     
   1.90440785994381      -5.038982437132773E-002  0.220751931883958     
   1.92076077730261        1.71238444903144      -0.774849616262611     
 -0.201073540959856      -0.136934946892259       0.619523115202456     
  0.415867536887725      -0.508252431497582      -0.340986966674072     
 -0.552287835171102       0.912736994776026      -0.242162827089655     
 -2.579919704949116E-002  0.821717162135323       0.866979865400553     
  0.780966498667480        2.97907207998359       0.210908442274896     
 -0.187374367690254       -1.05006926396586       1.427162040382450E-002
 -0.895030565899992       -1.38280987186797       0.225376144906368     
  0.280368076166613      -0.929201564374288      -0.578041972901055     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   35.9698643075994       -26.2540594719893       -2.31654306556658     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.32703402951044       -6.17989524463164       -17.2616020469825     
**************************************************
     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
--------------------------------------------------
  2.143212983482727E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.79199368503517       6.201800835694028E-002  0.217181417728652     
 -1.799162994605834E-011   8.04023947057355       1.400958291910895E-002
  1.741059958497093E-012  2.388235145243092E-012   7.84820751184750     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.998586742723119        5.50247537167384        3.99526321892389     
   5.01711612045342        6.31347239655352       0.473120868464068     
   1.07355364852557        1.68137380588589        4.25785546342577     
   4.98607446355775        1.92213625862059       0.463814142689683     
   5.03718173149364        2.03990712580050        4.38288793231721     
   1.22617445386256        1.91086762068064       0.507042288783208     
   4.86517470777529        5.89124426520625        4.38057739879060     
   1.24146565517658        5.92762339321623       0.254753639021654     
   6.84551330617703        3.95146563194610        2.42969076353653     
   3.04220340087295        3.78124892788797        6.37668152255088     
   3.09037016332074        4.00117234486254        2.43957672877598     
   6.97513710801217        3.91786591925869        6.50868773133662     
   6.96900200766916        8.06692423464378        2.47883298847670     
   3.11426200544926        7.87928408817633        6.32025628063565     
   3.09956831367292        7.89232495400343        2.28400304699985     
   7.13284934380361        7.93894001094455        6.47476515663331     
   7.17239785394636        3.66133690384164        4.44430838367542     
   3.33696450442834        3.83560053190436       0.489005233559135     
   2.74516074254300        3.97241108504052        4.52366012073900     
   6.32920570414436        4.07686679058371       0.462817361186650     
  0.989229128097890        4.00836774247282        2.04003739573381     
   5.00742647739702        3.95679795509339        6.00085716876034     
   4.88435732808427        4.06143023562473        2.80043327295513     
   1.13280765187740        3.86850171683197        6.59111977815753     
   3.37947669963348        7.81442048005332        4.40912419490018     
   6.82813718700125        7.80117867320504       0.525479276386099     
   6.84299462141856       0.135698257343645        4.39664754309559     
   2.97859064534458        7.97635478465908       0.425344553549156     
   4.96442184598517       0.268271156407091        2.07904578181082     
   1.29361411476598        7.83796566748530        6.38285907528845     
   1.07986479448798        7.95244019862838        2.28927172405641     
   5.06815289906224        7.67087913869665        6.47284398925593     
   3.03140220402520        5.94497903925399        2.12204786170445     
   7.09019659073396        5.90813405114617        6.37314089981002     
   3.02499428975824        1.85728352833359        2.51239298371038     
   7.04718602064679        1.88001261281998        6.39736981862032     
   6.93741914697483        1.85293534984214        2.16664005790703     
   3.16786524540281        1.86245597105739        6.20022547627477     
   3.26119338705916        5.99326527531590        6.46183842462028     
   6.76679277946120        6.08844010752429        2.74284873280654     
==================================================
     Total energy (eV)
--------------------------------------------------
  -275.480825419072     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.622734705131686        1.38008108677418       0.887553572448508     
 -7.824411829455685E-003  -2.21512622806998       0.289079936614454     
  0.343205858653625       0.437789207745727       0.150368319193363     
  0.152111555909237       0.422945727199341      -0.796214392447434     
 -5.694309984921350E-003 -0.634643819272815       3.979468292827315E-002
  5.777669124361847E-002  6.102514506742045E-002 -0.231619370736341     
  0.701299190692458       0.453712778010407        1.04213490178361     
 -0.342470739272010      -0.135580889985625       0.190845830669870     
 -0.553407421869119       0.406455237858689       0.259257890704831     
   1.70806012269525        1.58612842349478       0.542405746557307     
  -2.04456236800274       -1.88314440005497      -0.944746076874881     
 -0.899532979928059       6.985063031187853E-002  -1.55239014305969     
  -1.24381115920026       -2.55874542817104       0.153136480367007     
   2.69825594186396       0.415572253216358      -0.798776024809416     
 -0.366938826329188        1.29777336791437        3.18952135445908     
  -2.42704892437540      -0.548017806151478       -1.35125354289770     
  0.267509240146146       0.188618542044782      -0.264774819586038     
 -0.194943222567058      -0.263615397000962      -0.320202392022040     
 -7.284696711658525E-002  2.049737030166006E-002  -1.99005444985763     
   1.01014245755644      -0.118153252554817        1.07729739373766     
  0.922823826791242      -0.155107423156407      -0.455821165188512     
  0.523640149051763      -0.438670379616111       0.209376582085373     
   1.96798893077498      -0.691879816105338       0.114723047327914     
  -1.25577928326084      -0.151548718647412       0.642990342286686     
 -0.841530222328647       0.250337812186663       -1.24436298360629     
   1.60610169868617       0.268350349417805       9.424926000006366E-005
  0.393821715408341       0.164289499205159       0.593273400845577     
 -0.204741887315027       0.673392572772442       -1.04849967472882     
  0.541667623224106       -1.34451610096986        1.34500009174765     
  -2.81578052311475       0.411880378149348      -0.543554278747252     
  0.687967360967963      -0.324820518968633       0.413894627325588     
   1.06538358974637        1.59441840100868      -0.610596675230180     
 -0.120331797876582      -7.572050767794070E-002  0.639975333069461     
  0.404838123043609       1.631548367236087E-002 -0.367060235493970     
 -0.486179331258029        1.01003715107660      -6.552908662281719E-003
 -7.936701503957748E-002  0.299430549910015       0.812170493371846     
  0.292684822745345        3.07369712487629      -3.798883273568623E-002
 -8.835671573747050E-002 -0.216791451875563       0.299201738593604     
 -0.868341738458870       -1.74390061466426       0.163817943143357     
  0.201938147573684       -1.00409192892114      -0.493575337522269     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   34.4395670340099       -26.7134819670529        1.56637842067223     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.10928934219690       -7.18136628553798       -17.9202630525740     
**************************************************
     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
--------------------------------------------------
  2.143212983482727E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.79199854794778       4.910499363825371E-002  0.227264211647871     
 -1.800384235128816E-011   8.04431075523654      -1.186936518866643E-003
  1.749054152583082E-012  2.386530196820105E-012   7.84980666196977     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.991766129989748        5.50355903908213        4.00251304311280     
   5.03396937317641        6.32845365946667       0.480137661908141     
   1.07691293974527        1.65010116288333        4.25892933233043     
   4.99975743569668        1.91888796299658       0.450927924396331     
   5.03641575170845        2.02107416380342        4.37466323450615     
   1.20872504784683        1.90794642014429       0.496594555076154     
   4.85884758716468        5.88149821696917        4.38284637976261     
   1.24522093112372        5.90663235823036       0.240556043008106     
   6.83381865174760        3.92389156271665        2.42804272553152     
   3.04202748239853        3.78362475377492        6.38002089763953     
   3.08374922436663        3.98161570181157        2.41140485953334     
   6.96527297413422        3.91260166996157        6.49494123838588     
   6.98207723886172        8.03564178937869        2.48971766919506     
   3.11699056585062        7.87729638331886        6.31793238375142     
   3.09316202251860        7.88647652473204        2.28431091926841     
   7.11119733873600        7.92860428194930        6.46412956009146     
   7.12262305950158        3.61317312875059        4.41419238393566     
   3.32325053457630        3.83176023992778       0.467679859852624     
   2.69322273132875        3.96008720488271        4.54120834257798     
   6.34507210162809        4.08047313145401       0.457835353417569     
  0.946968240995275        4.01961513531760        2.01892259364435     
   4.99434306269741        3.97815932956284        5.95992437712455     
   4.88919472336721        4.04052560105093        2.76048885286469     
   1.11010577973966        3.88285348200239        6.60864172031851     
   3.39414631625086        7.82841169170135        4.40453726924762     
   6.86730325313237        7.80983689069578       0.526020263533608     
   6.86904994715742       0.155021792099649        4.41616545929708     
   2.95630860860765        7.98861935378358       0.476037823230248     
   4.95887985993692       0.258817267225381        2.08682915496260     
   1.28825322265079        7.85915987415273        6.40521249888598     
   1.14982855584636        8.00669537336105        2.28512098528977     
   5.14614201725657        7.71306478095943        6.43979686161945     
   3.00144158873670        5.93522061003318        2.13631060270156     
   7.12606625913444        5.86821975759616        6.34624604359396     
   3.01053392216156        1.85873797437703        2.45316199122411     
   7.08068385031551        1.90617827814854        6.44779602899776     
   7.02633176591930        1.87409774017935        2.21518716495360     
   3.15436570808834        1.81936659958322        6.16148697572290     
   3.27818655420109        5.99234031808006        6.50121033812614     
   6.77946838242061        6.07105167973389        2.73329645100866     
==================================================
     Total energy (eV)
--------------------------------------------------
  -275.744888841113     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.664739212192768        1.22017305365254       0.719207248757027     
 -2.488964851508382E-003  -2.04916276297016       0.155083494333751     
  0.361837534572882       0.653706653473748       0.142446870572108     
  0.195132576415848       0.322869749346783      -0.580063054875266     
 -3.485136384992672E-002 -0.615054493943574       1.180453604161936E-002
  6.990715947474838E-002 -7.982101995044389E-003 -0.311283634476558     
  0.679207017213127       0.368887696640599       0.803873789798235     
 -0.429480181605899       2.567694296242029E-002  0.235663393862820     
 -0.322180619317249       0.440943053466604       0.220099522206712     
   1.29800794581242        1.06976669153515       0.278718384957370     
  -2.14383934064755       -1.74340853165601      -0.548314332246225     
 -0.841195042711839      -8.366608713924842E-002  -1.43138798195010     
 -0.752496144705305       -1.33489521313965      -0.385358289417985     
   2.47140105165941       0.434923297173585      -0.403448417873339     
  2.156281954086245E-002   1.27997092309388        3.72253412413585     
  -1.45389734843538      -0.229624594650840       -1.25266620047231     
  0.482310591393665       0.338050887276680       9.893607957963609E-002
 -5.458186677950360E-002 -0.267285715057840      -0.166099206544770     
  0.196229124995799       2.231335190553454E-002  -2.27627642561491     
  0.754349686087691      -9.812819060668944E-002  0.813802205909218     
   1.37896748201753      -4.391256847214470E-002 -0.397802710169314     
  0.569721248063786      -0.633345286230958       0.452430082618155     
   1.57018771091442      -0.576729145067601       0.299114510575095     
 -0.861412809538674      -0.199579956531863       0.547290034119143     
 -0.848188420533612       6.887529715470389E-002  -1.06595894461909     
   1.36953504604083       0.103106650236120       0.156440554900338     
  0.310002779072998      -4.407605356892455E-002  0.602623199937515     
  4.869027250536902E-002  0.535104226946426       -2.77908694668008     
   1.12764665513394       -1.20791274185556        1.37024650549911     
  -2.41956392128500       0.287176235602531      -0.623918950918789     
 -0.915493563224467      -0.573169053790506       0.641152812751039     
 -0.149116402176475        1.13474589943906      -0.326124878661400     
  6.526520735800222E-002 -2.415172860156649E-003  0.652819038885306     
  0.255999468114296       0.590551075205032      -0.392443237859274     
 -0.305226685275091       0.984440439205262       0.200153090276723     
 -0.188983345350174      -0.244679496381235       0.720416498675506     
 -0.199574643060727        1.94967699385619      -8.532514165742834E-002
  1.183217936127846E-002  0.621557898923297       0.492634990885114     
 -0.728752411361124       -1.62500454434567       3.686143093885875E-002
  7.651152656092564E-002 -0.875827033625487      -0.346271483461002     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   30.2520038254030       -34.5388655214076        4.67399156128393     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.02082321703839       -6.29139239899330       -18.7945747574724     
**************************************************
     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
--------------------------------------------------
  2.143212983482727E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.96430580393142      -0.111058104944101      -0.203562101383120     
 -1.748767591034130E-011   7.79595082707976      -6.366562239544980E-002
  1.805179086765504E-012  2.453083214741172E-012   7.91596299428072     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.20045170508225        5.65267912006269        4.36485331498174     
   5.24737448380096        5.31661271713286      -3.687163713127501E-002
   1.17009330539144        1.97252684627247        4.02263294171406     
   4.97350086562856        1.50351967585903       0.251216022759539     
   5.24053816402343        1.54146160663201        4.16012380823985     
   1.10077762907010        1.73255801770063       0.312206835437568     
   5.19098456917020        5.42798821474520        3.93276260845962     
   1.05586308619694        5.60864031441981       0.419723226558763     
   7.09337083235768        3.56494891316143        2.07652059541515     
   3.12574794886128        3.46504285154353        6.13667316693032     
   3.07976181993660        3.69752156658181        2.30096194201503     
   7.16252462072020        3.43022172952549        6.11350241928405     
   7.08159666842770        7.40915779245577        2.02480289848662     
   3.14326684233821        7.56425358604572        6.03788339925409     
   3.18306879044872        7.49683801094918        2.18542540528921     
   7.14059599183873        7.34895028969423        5.95462613376028     
   7.18133663545115        3.70819472500435        4.03913968166275     
   2.97476011111145        3.15775567525083       0.238182028919005     
   3.32371130797812        3.85302737045680        4.21126946300026     
   7.11319664696129        3.29937438181720       0.159064440140044     
   1.16408706458445        3.83298315858947        2.31793149207682     
   5.18587632917120        3.07745752866821        6.14927705354392     
   5.19353296990944        3.23970199932002        2.10301119375695     
   1.10091489123988        3.88301648266941        6.22967879431236     
   3.34497356265991        7.12936347900885        3.92370885797935     
   7.43120217775864        7.36878010607059      -1.038211826915795E-002
   6.69182805766582        7.31272936826520        3.95072910426122     
   2.94953806396817        7.73543104007369       0.263974074836064     
   5.05613906677520        7.52206104478222        1.79660410842239     
   1.05709851062092        7.47994330620554        5.90278366480075     
   1.05713002420940        7.35938095069231        2.37504823453792     
   5.03279854989739        7.51550163528457        6.05663503142684     
   3.45525003387930        5.59033189263163        1.81775356755821     
   6.99577529510608        5.34720028518138        6.17080595997288     
   2.78365886940733        1.69943005482710        2.50443518525364     
   7.38335687812857        1.48284144995014        6.01343320492063     
   7.15796410677134        1.51839078360607        1.77173516838537     
   3.00791493357751        1.65901548411586        5.67117302198651     
   3.04204139996653        5.30173908179547        6.20733636818783     
   6.85490708622868        5.40710140988346        1.80005142455589     
==================================================
     Total energy (eV)
--------------------------------------------------
  -275.521670663144     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -4.466563044586237E-002 -0.471156059834000      -0.253008723798381     
  -1.03169761297373       0.328310738734731       0.242706844775162     
  -1.20689717413772      -0.843551810865040        1.36588685231967     
  0.438579830455547       0.509296981474074      -0.341258938660465     
 -0.489560594469954       0.210485297097350      -0.152418849989289     
 -0.303326618932789      -0.834785192708187      -5.222923750323723E-002
  1.844238746771628E-002 -0.106484441933732       0.272767380727970     
  0.725148107896427      -4.134695475869583E-003 -0.725632058748929     
  0.239550907540935       -1.91329501422062      -6.031569530766939E-002
  0.243990264405107       0.614228852317759        1.25541492575472     
   1.74956323179715       -1.70828658412122       -1.99709154396131     
 -0.457901666246755      -0.389808076985580      -0.819805936486270     
 -0.383920690693289      -0.161202091126916       -1.11118468977508     
  -1.50687076797399       -1.80650855053158       0.538722632438685     
  -1.90728036382192       0.897936580759757       -3.00276428674004     
  -1.04043945057718       0.556699602974004       0.485201636100975     
 -0.205500690580327      -0.458652664543173       0.505475473096832     
  0.817297850139436       0.863725506190893       2.228552090269031E-002
 -0.221238667532182       4.969394289840878E-002  -1.10869276867553     
  0.163363451806835       0.637305518599211       -1.17969660188102     
 -0.864809499976919       0.619496017741034       9.557838176643818E-003
 -0.620159256225610       0.872073050038027       3.367725762743900E-002
  -1.29335719693336       0.435869643075447       0.440119687184742     
  0.368870854270593      -0.878234639701834      -0.101692172921123     
  0.119495850150913      -0.166831526122445        4.11644592619736     
 -0.565752767848801      -0.117025090356667       0.272922203309080     
  0.981298926649525       0.260768405518458       0.318470551663448     
 -0.423351553187670       0.173717906273541       -1.93352390989315     
   1.57144110843199       0.214294074968767       0.273533398696310     
   1.72672334805443      -0.335433061741419      -0.174357935990792     
  0.491765162335096      -0.301782386795456       0.544799430301508     
   1.24269155516827      -0.115202539158160       0.592118409666125     
 -0.244352774151519       -1.23405111354762      -2.257486523686915E-002
 -0.434098120319860        1.01429184888201      -0.318120990622503     
   1.22656745405318      -0.311529213082787      -0.547657318903046     
 -0.244562803830707       0.478877672026509      -0.712224808866276     
  0.486427332060475       0.228153023144469        1.75069772405020     
 -0.310448748870025       -1.42363850784291      -4.812439155448189E-002
   1.04321672288022        3.25668868877844        1.02846558974493     
  0.141095153420561        1.35759355947129       0.589609808058432     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -16.5711256665121        33.6591235927178       -11.6686260134909     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   7.95122412567237       -1.03608284611566        8.89763012752352     
**************************************************
     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
--------------------------------------------------
  2.159279934490429E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95963880381138      -8.880395091631368E-002 -0.200917428698895     
 -1.748485827781626E-011   7.79847524359293      -4.510989523095983E-002
  1.816113776411514E-012  2.448488484449985E-012   7.91405589958935     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.20443418899437        5.63582808577153        4.35273563988548     
   5.24334927917204        5.34693457947037      -3.194240778930824E-002
   1.16608220450595        1.94639242693495        4.01424921553604     
   4.98326709565297        1.47864670990454       0.241839810158249     
   5.21484848810281        1.56993532731211        4.17711527873724     
   1.10286739579075        1.74137914182129       0.327940428205526     
   5.18891637537420        5.42272919755344        3.94092638987554     
   1.06372178295189        5.60758661408085       0.424078215452452     
   7.07439757450921        3.56190732032370        2.09262456631249     
   3.10039660989608        3.48147085787614        6.15490496452365     
   3.07132765879305        3.72287415747842        2.30493894415961     
   7.17506559031624        3.46312764738863        6.13093383153256     
   7.07550609533732        7.44146781420115        2.03643008189787     
   3.13924869280546        7.57771144517171        6.05094894972354     
   3.19371610962907        7.50294913894450        2.19657813345078     
   7.14632519928961        7.36737337359894        5.97725370749735     
   7.12352020613255        3.71439150279025        4.09682582089847     
   3.02999011078448        3.16664690108970       0.256786923712645     
   3.32803162923059        3.92739125309187        4.20351264200224     
   7.08625721409597        3.32755655868538       0.162246955127694     
   1.16687959123527        3.82857986962827        2.36203190176897     
   5.22013918199243        3.05428592404087        6.17921716941265     
   5.17258018022537        3.25150619427237        2.10041261292960     
   1.09232070993570        3.89800948786782        6.15810994349859     
   3.34405162590033        7.10972169566214        3.95331822834912     
   7.40201793804900        7.37839198428773       5.307708566442152E-002
   6.74675334284761        7.32544446943471        4.02992499271513     
   2.99370239575171      -1.916048177710193E-002  0.311724468684172     
   5.03206130106615        7.53996546643079        1.83091397129819     
   1.09050503727986        7.46611215241694        5.88273372084035     
   1.08530890447229        7.34230592901840        2.39197602832554     
   5.01513784612391        7.49949636158265        6.11326743669607     
   3.45079522956533        5.66276878442147        1.80127292966696     
   7.00662395555190        5.40931538246387        6.21592566908061     
   2.77820806254702        1.64338493556764        2.54814131481886     
   7.39451754704904        1.55032525841051        5.91906584074763     
   7.09582283970410        1.55085508010003        1.79236657715465     
   3.02906592841771        1.63036578866471        5.63243616335959     
   3.01013495117867        5.32183059463174        6.22580317309635     
   6.83097691902395        5.46866898637255        1.84765489339923     
==================================================
     Total energy (eV)
--------------------------------------------------
  -275.616122270676     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.121375669974058      -0.298756695052926      -0.326165050386850     
  -1.00540809859322       0.174165471155630       0.375322859925753     
  -1.48241419207425      -0.762745396012304        1.66930674175453     
  0.472347651063571       0.847268665815524      -0.365750344190176     
 -0.274233626160815       0.141250410067928      -0.180746197180113     
 -0.177100328137629      -0.788810358158248      -3.509390219904139E-002
  0.223227233942327       0.153092375704394       0.243237388016849     
  0.595730586906433       7.812643444731292E-002 -0.608151006062601     
 -7.862011718017592E-003 -0.908511717100219       0.191097961595034     
  0.689063432321643       7.779635856880925E-002  0.561570394628038     
   2.00011990379099       -1.96895290357857       -2.15001158283233     
 -0.948619248085108      -0.219223678544356       -1.22042463369123     
 -0.169923767673844      -0.465701941985224      -0.224058487941032     
  -1.38475346335621       -2.32138437584753       0.481114777674804     
  -2.29344309814306        1.10248520056912       -2.16255557580726     
 -0.633937531646810        1.15215725870419       0.517797250984929     
 -0.152289666815475      -0.338156213881128      -0.238358323816515     
  0.149644724983970       0.664399119419117      -0.215483540927488     
 -0.258111983473263      -0.181522587276042      -0.299469650521222     
  0.485081221077816       0.648892017346840      -0.731537684879337     
 -0.989789445902308       0.592335598099252      -0.250561894430114     
  -1.05748451844481        1.13803108514388      -2.492630823317584E-002
  -1.26291234375943       0.532178513901308       0.476583152448474     
  0.663233199362151       -1.01742646312142       0.300247705161104     
  8.907144151847808E-002 -6.817447862576777E-002   3.58957421919849     
 -0.375895769317150       0.197485705151859      -0.405664688730874     
  0.528586234112087       0.233327428268918      -0.436147544365800     
 -0.766869351033456       0.219753453549668       -2.01222832779641     
   1.91082913760201       0.399666325131816       0.410304338308120     
   1.25448492901275      -0.101462749006488       0.221377848047837     
  0.393941434958601      -0.191551553496801       0.304875607564269     
   1.30222179078487      -7.648508042422725E-002  0.524049987293175     
 -0.584672574613152       -2.31295409738100      -4.866547669276010E-002
 -0.350071584761608       0.230534758119681      -0.291609035946702     
   1.65033591155193       0.414915689754616      -0.908940432479810     
 -2.807847017567862E-002 -0.281475810222786      -0.222640468350614     
  0.824131460413005      -4.531642672579635E-002   1.64742628985962     
 -0.282005659091343       5.793559008443126E-002  0.109781067985702     
   1.12733014262547        2.84271889183351        1.17674834799381     
  0.249997884383802       0.452961184220166       0.564130243373298     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -16.6704560808684        26.4593544079120       -9.67643928642143     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   7.54171201587125       -1.47137028065919        7.10200725478210     
**************************************************
     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
--------------------------------------------------
  2.159279934490429E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.91969946960754       0.122032661600101      -0.185561651745464     
 -1.746492629019218E-011   7.82254433556648       6.576296234031687E-002
  1.840673533695082E-012  2.413541630491516E-012   7.89125614732484     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.17907198027475        5.51361982887957        4.19906263755526     
   5.16350814783841        5.59012127392063       4.323357779949634E-002
   1.06087943132047        1.66505908269386        4.08810183874292     
   5.13810411100258        1.47744310897480       0.157716712149715     
   5.02410465235309        1.83329614079715        4.25937524888886     
   1.10652683501800        1.74381358011575       0.418894149318808     
   5.22247329214414        5.48315511441485        4.00876286100263     
   1.13815262399375        5.61285974217830       0.409195287140923     
   6.91789697524074        3.66568487378295        2.22417480016773     
   3.03965506585553        3.67639176674512        6.23976768879156     
   3.12200059216599        3.77603426031434        2.19693309130690     
   7.15570042350251        3.73134076781812        6.09876011258396     
   7.05931396287850        7.64656970806092        2.17406213635556     
   3.08552912541967        7.53362138694013        6.13088699759157     
   3.16392071484576        7.58798718776572        2.22099555356299     
   7.18680237959202        7.67307088039994        6.12191274801686     
   6.73022445056467        3.68871332662110        4.11963965337585     
   3.05657920500717        3.43854434526890       0.220770475500411     
   3.05368294351575        4.14166603897094        4.26126231117277     
   7.23580116852312        3.65751949893472       0.256989710907296     
  0.954447842940402        3.87312240215670        2.38994679010838     
   5.06807284398536        3.49713467566996        6.32777820581936     
   5.00353141399995        3.59367033606394        2.26783385866885     
   1.12942001180494        3.61398989062824        5.91153091292562     
   3.37887530929945        7.17940103040827        4.22070234694629     
   7.29010006752053        7.79721515063742       0.144590294779252     
   7.06995036803427        7.42596011341906        4.07249183909787     
   2.87132134615853       0.310817727471320       5.537491637298982E-002
   5.09550226504318        7.77561816888915        2.25069458370605     
   1.12882710173046        7.46142786387559        5.98432478787097     
   1.21380134958309        7.31652598762784        2.41468649613597     
   5.29808398387400        7.55231386494332        6.53196057123387     
   3.16442508141307        5.65972139589358        1.72167347789853     
   7.12138605313748        5.61220664557204        6.34507666642468     
   3.17409510813942        1.78968412861279        2.46969490892286     
   7.35254798014165        1.70805023220479        5.77088450034963     
   7.12380168370961        1.74012463280090        2.38426036997523     
   3.04742234397302        1.81968393749585        5.64292075070900     
   3.16391151056249        5.72604337251564        6.88768006179546     
   6.79487530086486        5.59153373700753        2.20930310290637     
==================================================
     Total energy (eV)
--------------------------------------------------
  -275.886127810030     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.848033598053088       0.957641011205326       0.157019191514547     
  0.999932091768208      -0.605827271899619        1.18886090986743     
  0.740642234657852      -1.125041492648461E-002  0.580713721509987     
 -0.428522339381005        1.39827721717289       0.378872230913997     
  0.262020263491836      -0.574584592464715      -0.429666895834825     
 -0.381064299962077       0.354145173482849      -8.519861851466045E-003
 -0.804517356553564        1.41421402159223       0.806046416187745     
 -0.665535882886272       0.117699959935765      -7.579939043201082E-002
   1.79674676641520       0.858933593065877       -1.90981635578709     
   1.35534147876947       0.511186698855394       -1.27652366339683     
  -1.57447866761268       -1.23582005965605       0.626674359321071     
  -1.26957243480032       -1.45921534843943       0.269165153249757     
  0.350033612028131       -1.34710862628154       0.104290487249804     
  0.399687819190799        1.00437975167661       0.908695145868063     
 -0.442719108749162       0.268660690786947      -1.423171222644813E-003
 -0.627115769335342       -1.51164972795442       -1.24607819310177     
  0.893654992472091       4.630960764395890E-003   1.50881345633569     
 -0.531950622678835      -0.612133938395416       0.988577041823343     
   1.25054490019255      -0.330970286163961      -0.650910030477802     
 -0.320074629482546      -0.420233571768772      -0.912456264724174     
   1.47314836824186      -0.682145061548842       6.590668627871646E-002
  0.797931258834357       0.295530663043861      -0.150986363446537     
  0.224421428819586      -0.162915352933118      -0.480205049016056     
 -0.669735144345878       0.375836584744280       0.579271847899862     
 -0.303733948443731       0.239069678097021      -2.981800981002260E-002
  0.462469254338376       0.251386365268708        1.29023753595006     
 -0.390824190991769      -0.122445697676311        1.28736866418228     
   1.07394584343715      -0.911870811194535       0.962791357093723     
  0.247007483572851      -7.335628133138260E-002 -0.738255678172795     
   1.77333276155947      -0.424305111157231      -0.247345560882185     
 -0.633757442577303       0.617450838185513      -0.188062158392524     
  -2.08262163562728       0.396818155042103       -1.24305878360432     
  0.672957761467677       0.155638667823929       0.910678769759342     
 -1.744105972792450E-003   1.00162511547226      -0.402992189330428     
  -1.04522450843335      -9.882094511483175E-002  0.205060903596923     
 -0.765550295250000        1.13185815668422       0.677970874417739     
  8.562725584056098E-002 -9.096699361339776E-002 -0.840483272691688     
 -1.850813705999793E-002  -1.24099547876829       0.464095855390278     
  -1.15800710853196      -0.584790091822486       -2.19287161498429     
  0.103144210527015        1.15630483220338      -0.935078714198651     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   24.1730906480275        3.02343261681301       -20.6199781285768     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -22.0500112482647       -1.49268444724995        14.1382926797820     
**************************************************
     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
--------------------------------------------------
  2.159279934490429E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.91586246076027       0.143486377738534      -0.187346351313204     
 -1.747140261251633E-011   7.82598430360643       7.655285631439125E-002
  1.838322192465994E-012  2.408417990720212E-012   7.88860769393390     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.16746108652743        5.50851816049920        4.17860637455472     
   5.15597069346218        5.60717201184063       6.120621288790194E-002
   1.05032272127737        1.62304322233641        4.10534503858983     
   5.16238832621642        1.49890709644522       0.144181009311744     
   5.00673043958373        1.85896709324329        4.25778996049037     
   1.10380477393576        1.74288130409671       0.429161213568643     
   5.22219774420264        5.50255594000519        4.01697306347340     
   1.14519102915902        5.61511570861454       0.403569429892049     
   6.90416503764328        3.69603951618784        2.23074226605690     
   3.05570755344360        3.70624565844170        6.23904801285880     
   3.11853242176266        3.76128255380911        2.18050411169416     
   7.13632595529402        3.74877318723957        6.07853331028990     
   7.07026891070629        7.65094670326002        2.19262154037904     
   3.08625142370529        7.53242825574039        6.14279224387433     
   3.15499087879978        7.59909755862394        2.22427758992516     
   7.19421858751752        7.71075403384289        6.12706167579966     
   6.73267536825830        3.68332643589899        4.13285236774374     
   2.99535992813571        3.44859360827133       0.234243837387848     
   3.04728173406028        4.12459598856829        4.26003787366159     
   7.27940260924757        3.66455008722273       0.251736621805612     
  0.977837798092277        3.85042514297167        2.35521985631893     
   5.05498916830992        3.60502398988967        6.32088895788025     
   5.05997496949464        3.63559155186914        2.28147142734192     
   1.08431216845087        3.57031258350718        5.92745005346475     
   3.37530815721917        7.21751725956182        4.15633705696751     
   7.30968762516747        7.89268505780632       0.159290314068794     
   7.07788794622999        7.42745434320735        4.08365258623033     
   2.85709290090390       0.315186375006590       9.703355137224842E-002
   5.05114034882487        7.79912315959674        2.29282218274186     
   1.12347815452335        7.44924659914572        6.00649840290992     
   1.19807488128940        7.35811470034592        2.39579705027097     
   5.27520421354277        7.59773247782372        6.52653037630801     
   3.14869600568214        5.71488216391758        1.73726074616970     
   7.14799469686230        5.63209208208972        6.32264560567109     
   3.18689449646363        1.83348740767175        2.45074807200112     
   7.30116824045973        1.72946918271883        5.84589881762807     
   7.18052209959138        1.74479157219187        2.44202877610950     
   3.02695326570764        1.83341134637697        5.69775240909093     
   3.16899795021156        5.66851349435687        6.94520706988094     
   6.80232392873003        5.60508591035207        2.20517853843157     
==================================================
     Total energy (eV)
--------------------------------------------------
  -275.730024791337     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.625816148108962       0.732261733822698       0.183374516390511     
   1.24118876656259      -0.375950382465098        1.13004354771998     
   1.08511862704567       0.184748695781731       0.855129533422385     
 -0.576146385699990        1.34046707989635       0.450358235042359     
  5.175375798368431E-002 -0.670758398703941      -0.368366136361063     
 -0.321767209418845       0.551133108816114       1.326501720156989E-003
 -0.925310475176286        1.39945496774529       0.819455912445687     
 -0.700092314398102       3.914512633771663E-002 -4.003626165120594E-002
   3.48169275449323      -2.924364812302834E-002  -2.07129911971233     
  0.348815405549748       0.289044575937178      -0.964191898495474     
  -1.20483469892240      -0.269857186445549       0.768050633075314     
  -1.16116999172133       -1.11767493235504        1.03832321586002     
 -2.083517096287294E-002 -0.757502205733028      -0.139754057493604     
  0.516768967513877       0.973093574056336       0.989429303786084     
 -0.679941992663046       0.648397002043663      -0.285059513768016     
  -1.14242565596205       -2.18159613166054      -0.856742257895883     
  0.753401046176032       0.176537979097533        1.25600209866638     
 -0.271208489997623      -0.674923676783781        1.01263880158948     
   1.25643619017329      -0.159760356888262      -0.778106672816982     
 -0.781322377317079      -0.245470194209035      -0.910666259935955     
   1.40326876878981      -0.493792600364401       0.275001294073248     
  0.550442102929943       4.167921218929713E-002 -8.848253419016729E-002
  -1.79032346906114      -0.263001068927275      -0.639696579463562     
  0.592567387780791       0.573111801933512       0.382747757185558     
 -0.507671763080546       0.117230162276646        1.27772660621260     
  0.100519201195703      -0.207234041967244        1.18346700648400     
 -0.403316977666606      -0.105966499114354        1.30966575522855     
   1.37358664059313       -1.21435561057745       0.353475522963700     
   1.25610147402643       2.207314068491583E-002 -0.932895937533689     
   1.92463213651288      -0.373826672458953      -0.310535857087881     
 -0.590979295498909       0.397354386581532       2.521376210844460E-003
  -1.70171743059353       0.110596703616533       -1.15171431329418     
  0.753598237590677      -0.666686297207884       0.880620141799554     
 -0.177535573654099        1.03494220281622      -0.290080799442546     
 -0.964114502762418      -0.589447319788358       0.362764763828004     
 -0.606378085543654        1.45451691751326       0.138079482337249     
 -0.541852705268402       0.203333298408527       -1.23690702589508     
  0.267252430664115       -1.45835165366005       7.149118814275478E-002
  -1.35984501468401       0.241740082312313       -2.82264277146209     
  0.108102576972639        1.32340412150317      -0.847588626167500     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   26.5149454403584        5.77053680798079       -20.0484576088690     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -21.4975410464094       -2.10570478132755        17.0826424332695     
**************************************************
     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
--------------------------------------------------
  2.159279934490429E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.91247404572489       0.165867970993051      -0.186637354081701     
 -1.747813843520152E-011   7.82942749935510       8.433598676206859E-002
  1.838407861669067E-012  2.411823791017858E-012   7.88711529752313     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.15383662895850        5.50433577973924        4.15836579136886     
   5.15173117131500        5.62377645468105       8.251561127591348E-002
   1.04347054735171        1.58298622793185        4.12573456837214     
   5.18498735334031        1.52496938377692       0.133308503546324     
   4.99121089032194        1.88276375110165        4.25632184327751     
   1.09866038742156        1.74266886748366       0.438592841107850     
   5.22097618412849        5.52794911234009        4.02768492990834     
   1.15071142282390        5.61657594171390       0.393753601068077     
   6.89801122326777        3.72845001134460        2.23218084490730     
   3.07343030906235        3.73644718315328        6.23768953094387     
   3.11197253550025        3.74574231648139        2.16634939783258     
   7.11369260621606        3.76406673990344        6.06348473601006     
   7.08163291865407        7.65511452559539        2.20918286753278     
   3.08906078009653        7.53399874076110        6.15620560769869     
   3.14307166015216        7.61139131574211        2.22690111909087     
   7.19918925444966        7.74461337977945        6.12987355790324     
   6.75078647601758        3.68124565177920        4.16642420014215     
   2.93137374087906        3.44798782099116       0.258570207724545     
   3.06139312132021        4.10472037659848        4.24806344156051     
   7.31512708580735        3.66839117597975       0.234922667302049     
   1.02125542624710        3.81886236517365        2.32262897885163     
   5.05207704490021        3.71386964011267        6.31266161895739     
   5.08970225921294        3.67110038839875        2.28594377130179     
   1.05102447334223        3.53575037872308        5.94666706780510     
   3.36307202898983        7.25888290459379        4.10900142616646     
   7.32711384731303       0.159948187214072       0.106567395608332     
   7.08017123563904        7.42809719726140        4.11171943587451     
   2.86714667089957       0.298805012033049       0.149810811632978     
   5.02429831310472        7.82725874475266        2.32290980917978     
   1.14325017530534        7.42712301542128        6.01517537220413     
   1.17089153374111        7.40394556648933        2.37481417239450     
   5.22766197871610        7.64283865041519        6.50017292258662     
   3.14254141274351        5.76729226920399        1.76284321015356     
   7.17411994414257        5.67047630398782        6.30125467163836     
   3.18256542916068        1.86407574308989        2.43951800609994     
   7.23774088719572        1.77917103881678        5.92618907855479     
   7.23183412818484        1.75279944673468        2.48244685067141     
   3.01373739702269        1.82136175453569        5.75550098383991     
   3.15695588681584        5.61204158292735        6.96512131693595     
   6.80716949977768        5.64121377703127        2.18804693841843     
==================================================
     Total energy (eV)
--------------------------------------------------
  -275.901308777309     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.443605766319757       0.536925250900404       0.248190251551615     
   1.28616166759746      -5.365250000496199E-002  0.908750302389604     
   1.32030944556613       0.326590861840601        1.12074296145174     
 -0.588732667531228        1.18527531622448       0.451342912729180     
  3.869084184206428E-004 -0.762948053074341      -0.328107345096323     
 -0.204648994754292       0.567929347247168      -3.263005318110251E-002
 -0.900759946218607        1.36884182886499       0.784714062375679     
 -0.811128502254445      -4.736541300325660E-003 -6.242570031414478E-003
   4.74819348885212      -0.639326208080402       -1.87858498786157     
 -0.456589950355626      -0.585926410538458      -0.613383652332925     
  -1.00220603496450       0.670114676879959        1.04398631143016     
 -0.736443125616227      -0.431047088317939        1.77853617922005     
 -0.382093332891923      -2.098475980104976E-002 -0.232305157719461     
  0.469237716609228        1.16863689109421        1.20161815776440     
 -0.734550548879045       0.972219206942148      -0.592296591507981     
  -1.44919267599503       -2.22759903335903      -0.437537347828634     
  0.434204965644822       0.377576820866724       0.231046668255598     
  8.662881577084774E-002 -0.474411208591918       5.196135529242791E-002
   1.07794927772784      -2.697378778518181E-002 -0.321449111849591     
  -1.18028331569658       2.279653272933341E-002 -0.662318050542052     
   1.05946694475141      -0.232898015733355       0.433790246821324     
  0.379123241033942      -0.203588345532323      -1.763939142012153E-002
  -2.92904709865120      -0.343145192005068      -0.660731107249380     
   1.28490781586220       0.659406634240113       0.178916829222015     
 -0.545173746672545      -0.138389413731757        1.77378644239304     
 -0.337651573023765      -0.776609697639812       0.742232823195349     
 -0.377114456910365      -3.254809443673883E-002   1.10436944640915     
   1.36766685559717       -1.18036412074318       2.708581914478386E-002
   1.82829695546444       7.164493475726037E-002  -1.05671011499901     
   1.73358296164400      -0.197189246793952      -0.255607679712176     
 -0.294256262292136       9.657221193357439E-002  0.208290854809958     
  -1.19707065445228      -0.116336059982038      -0.925682558788042     
  0.732568067465395       -1.11091058586966       0.675007740376377     
 -0.315620284755989       0.858644978795060      -0.157126831661749     
 -0.790198412480076       -1.36225644599769       0.537386299503027     
 -0.489966691014975       0.868595093319544      -0.206991236223828     
  -1.15105004579979       0.389003881501715       -1.51507676234640     
  0.510673312929883       -1.08146798667189      -2.822622578766437E-002
  -1.15797390370392       0.767910839500134       -2.84149836028798     
  0.149299209865280        1.09526143444018      -0.732567925420155     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   25.2766777043649        5.27266859866005       -19.3328077272484     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -20.1532299368801       -3.38472158750723        20.2319765324490     
**************************************************
     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
--------------------------------------------------
  2.159279934490429E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.91145529413357       0.187495998176088      -0.185166246488796     
 -1.748246052389083E-011   7.83245769050539       9.293779860840115E-002
  1.839028129260009E-012  2.403672540413455E-012   7.88420419140573     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.13973315434680        5.50217696867243        4.14008942273761     
   5.15330579890774        5.63936826937910       0.107779480919920     
   1.03888673467878        1.54568336507119        4.14916997820755     
   5.20766936498242        1.55255654274510       0.126451785863440     
   4.97817831951063        1.90290593652617        4.25392183108906     
   1.09242214981953        1.74245598697245       0.446394718845673     
   5.22101682253030        5.55715221350675        4.04054509635573     
   1.15496743683914        5.61781348243564       0.383248923532911     
   6.90521395670386        3.75748579474051        2.22733438041230     
   3.09064083364377        3.76311453460892        6.23220235584638     
   3.10475238788702        3.73101993656880        2.15486904020543     
   7.09229523072669        3.77788081696090        6.05208794247739     
   7.09516951585830        7.65890887213730        2.22502532594313     
   3.09333956896320        7.53798564935514        6.17259381351281     
   3.13005128239280        7.62513102349779        2.23005655330630     
   7.20466368177785        7.77282855526713        6.13172613456612     
   6.77967051487630        3.68352240198785        4.20234455279767     
   2.86762697649965        3.44049951809555       0.284879837517595     
   3.09614828113036        4.08684354756875        4.23084158765588     
   7.33105403698547        3.67205917846005       0.210599716101981     
   1.07646809712253        3.78472729266650        2.29448202713060     
   5.05964218850613        3.81802395495794        6.29942945932884     
   5.08227312429394        3.70349668347095        2.28154726956759     
   1.04065180960253        3.51443346327682        5.96704114331173     
   3.33989928894295        7.29717756426389        4.08888976297974     
   7.33632104723909       0.239087798401096       0.145033083531409     
   7.07929650488782        7.42321030049983        4.16043657184918     
   2.89372508563606       0.261077147569035       0.204661870325225     
   5.02808136201835        7.85631390846547        2.33806174580319     
   1.18397718979611        7.39929326196771        6.02006308220506     
   1.13644879743751        7.44953090738370        2.35962126773423     
   5.16475020350064        7.68258156448819        6.45771109088421     
   3.14987687145554        5.80584716935482        1.79202942962644     
   7.19630261129160        5.72020028995866        6.28294746776095     
   3.16892992993210        1.87380157973201        2.43537148613569     
   7.16524347395402        1.84235768620784        6.00518327482937     
   7.26971588137220        1.76507781574711        2.50525768365403     
   3.01192847144498        1.79232018425103        5.81135582993917     
   3.13280708340910        5.56391416881747        6.94487910603813     
   6.81451345451401        5.69337254437507        2.16060941259636     
==================================================
     Total energy (eV)
--------------------------------------------------
  -276.007280965558     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.212703743950400       0.294933610289550       0.373920337687379     
   1.03849057594988       0.189072391676000       0.648408279761268     
   1.50313257836011       0.470749028975060        1.28730000982606     
 -0.605064883863648        1.03679561736711       0.407354059944550     
 -3.099851750848276E-002 -0.798903129752387      -0.304891213414892     
  3.048817101084939E-002  0.510142631256631      -0.116225881664748     
 -0.835626341810014        1.26536986994420       0.686431269947332     
 -0.866477294660009      -5.884146397025190E-002  8.563665376266986E-003
   4.64335627114444      -0.946076295465283       -1.58725361161617     
  -1.00079748386082       -1.48604272947970      -0.538612578943376     
 -0.733419403013446        1.15073643017543        1.34623994463400     
 -1.241169860492182E-002  0.420877540659979        2.51278391520509     
 -0.832168797269871       0.813556124292478      -3.935578274558332E-002
  0.727186582908370        1.21433133940717        1.13850775849372     
 -0.379794089778068        1.29466452696694      -0.552859964440344     
  -1.41009152974752       -1.98432391337754      -5.554626506641065E-002
  7.245922237041263E-002  0.528801685090447       -1.12661849535505     
  0.479850646425194      -0.241459021595857      -0.548178492871183     
  0.816900508035037       6.335620398104981E-002 -0.155114065336222     
  -1.39436973553177       0.296621882402154      -0.207065688212817     
  0.332277797966557       2.764658755708049E-002  0.571222001611824     
  0.156359865475485      -0.378221315229300       3.186522293272408E-002
  -2.39349788655226      -0.291583494588938      -0.619513685430415     
   1.49037316253195       0.663249630526834       2.005897027217969E-003
 -0.516305845412176      -0.329833717620229        2.23664321149137     
 -0.726551945213506       -1.28616708124769       0.205716691477943     
 -0.323423218256570       9.746434951158935E-002  0.449900455870952     
   1.05690449492200      -0.831938160592092      -0.528405708058373     
   1.58706905626720       3.752599055353635E-002  -1.03673598533248     
  0.825101889288094       2.199764151914738E-002 -8.180155399535925E-002
  0.436045689327837      -0.217593003756506       0.361667764925319     
 -0.517547511889545      -0.265115698999335      -0.629732901545558     
  0.601502125785494       -1.82158077027327       0.401416028173457     
 -0.382899143677567       0.527259268457919       3.544462247237229E-003
 -0.674837175606790       -1.51252554932540       0.608714768141098     
 -0.455082784593973      -0.149677482671216      -0.370455675577859     
  -1.58313976599375       0.485532236088190       -1.64191012401302     
  0.605166589691511      -0.716032734174689      -0.204673117968132     
 -0.715700061963621        1.45703167917675       -2.33324455629587     
  0.203010001766246       0.451097788541555      -0.599570237388721     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   21.3063666969722        4.52502463025071       -14.9721516933629     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -19.8659355458944       -3.45516379680154        22.5634188499033     
**************************************************
     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
--------------------------------------------------
  2.204290010176245E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.98168603754527       0.397221952573328      -0.112534770856491     
 -1.758044158244985E-011   7.92240680071236       9.668258561285138E-002
  1.739475875101989E-012  2.576173824875618E-012   7.85792432884397     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.01980918974285        5.46901338943885        4.10191624458336     
   5.27612782347329        5.90082639215813       0.444057873965200     
   1.23216002262430        1.27252670030029        4.52249958288439     
   5.24111915353962        2.02074059979227       0.204290934540885     
   4.94305309726537        1.88944596223520        4.04695515463894     
   1.06776011744569        1.74246414781426       0.454490528592419     
   5.07545496142816        6.05611196792748        4.28697751737471     
   1.14738117104830        5.68841590937675       0.149246052214220     
   7.17849470784197        3.93063030238043        2.09580757565383     
   3.15986947067841        3.77179119522520        6.04837664555894     
   3.16038073915407        3.70963645091476        2.21942521425709     
   7.08813021654961        4.03467609712035        6.04598193189153     
   7.10510017181211        7.99428277368912        2.18342286467496     
   3.29957723121864        7.75763020775273        6.29922558997907     
   3.21636251599752        7.66190806940786        2.38024235718885     
   7.05366065769584        7.85735802672598        6.18948391066236     
   7.00685321974859        4.46112133926528        4.09434386516418     
   3.03456126226291        3.64774832418198       0.238414416206886     
   3.36409854158638        3.79967683841328        4.08892475133339     
   7.13115460290852        3.65335034316149       0.120533440885226     
   1.23382687262636        3.69005061013007        2.47520351921873     
   5.10270148834410        4.13850734586772        6.17975984894852     
   5.09150373907565        3.65549104132742        1.83968719084160     
   1.08666811751608        3.41032612626449        6.05385025823440     
   3.17959134294796        7.67814520007285        4.29443187651933     
   7.11156077875227        7.84289557111014       0.330000385813963     
   7.15905762768889        7.81539804365822        4.25354733950314     
   3.20531492024306        7.77024069702388       0.363431755369812     
   5.17030412843105        7.79655068692712        2.22454056242038     
   1.33417858285185        7.90935887453666        6.66804443527474     
   1.06210761638795        7.52518866173951        2.48916212581795     
   5.07143377180379        7.53051836438409        6.04945497361816     
   3.17471280770108        5.78873532559364        2.17043836013160     
   7.44298478072653        6.02969475652858        6.34329910515936     
   2.86697621807947        1.68064323376733        2.37893543416932     
   6.99477955907270        2.08819514288379        5.59178945023560     
   7.09962570085078        2.00818738010918        2.19071759062996     
   3.51225099010036        1.75838711402331        6.11723472538299     
   2.87578027886387        5.71192512966510        5.95491135363682     
   7.38579279040912        5.95807155566992        2.00277049406957     
==================================================
     Total energy (eV)
--------------------------------------------------
  -275.344046747075     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.310200916026366       0.534283650357950       0.215036160291161     
 -0.326476197806816      -0.325226538483982      -0.303311397400717     
 -0.911768960856850        1.16495708328395       -1.07498212175336     
 -0.552009969378748      -0.555659485161201      -0.731801442973897     
   1.06974113364707      -6.372140308345309E-002  4.695482772676161E-002
   1.02506998169609      -0.400843313756487      -0.130801353420782     
  0.230667990490390       -1.55811226539037      -0.888111835800030     
   1.27886764501391       0.149098116480246        1.21817864987765     
 -0.207702142205038        1.42151275314348        1.45296760304425     
 -0.671348573195385       8.973565098019932E-003   1.45172941481044     
 -0.797736361392206       0.310292443121643       -1.25753449682845     
  0.489417771505724      -0.921433444423385       -1.28360494764617     
   1.64153644405501       -1.50665664726714        2.42751757284124     
  -4.04095166203378      -0.927906107255327       0.514605626155817     
  -1.88102655842376        1.42056858842762       -2.00648123156225     
  0.800049514596377        2.80008095414669      -0.290749057986772     
 -0.361952937928278      -0.820700391273919       4.670678996824285E-002
 -0.510669770513861       6.364919562468152E-002 -0.452861907639905     
  0.389854140908706       0.190213722925297        1.00935762163220     
  0.281570400787311       0.473057829636917       3.777665915409837E-002
  -1.25486531644426      -0.367575816176179      -0.578540193916722     
  0.279892138286926       0.260971504995747       0.307545732683572     
  0.987362967097045       0.898910419544082        1.00819757960162     
  0.791028573486091       0.156575633034107      -5.747931902122852E-002
 -4.991986256160580E-002  0.236534478301100       0.527066271185623     
 -0.467285190560877        1.02204029639914       -1.84458038857152     
 -5.554749015417572E-002 -0.288598435913896      -0.548863155590820     
  0.877224829222677      -8.567952273944403E-002  0.729479866372416     
 -0.651122055802529       0.105606374473256       0.356044692379048     
  -1.61657724921969      -0.355585605377623      -0.987287474240827     
   1.18541784647424       0.403661239459156      -0.226549900924518     
   3.79315943109523      -2.384507591535978E-002  0.817699956734358     
  0.454930529983805       -2.02526784750556      -8.543616740629283E-002
 -0.789950601472440       -1.99178023121179      -0.586546136082567     
  0.772780159341406       0.864562052619608      -0.140107014482322     
 -0.614652855809877      -0.293570536530894       0.998168837823123     
 -2.056025846204115E-002 -0.478679590021116       0.393170731564234     
  6.601101393765416E-002  0.679406898636504      -0.265796417301212     
  8.573890681194436E-002  0.195759895100424       0.693707937413304     
  -1.02400293394208      -0.365641482593920      -0.512369521943945     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -25.9742644973271       -25.5708344780981        6.03654851106556     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -41.6732582671845       3.040918192377959E-002   14.6194628818755     
**************************************************
     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
--------------------------------------------------
  2.204290010176245E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.98421661819572       0.394754022417381      -0.104499457138048     
 -1.760994246805325E-011   7.93031622988396       8.649616795088363E-002
  1.739563248173820E-012  2.584035822759738E-012   7.86225287401874     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.02333668976020        5.46848054579664        4.10947059643864     
   5.27615416034681        5.90249959259565       0.456810657476195     
   1.23571358499864        1.28246110888775        4.53406712214071     
   5.22256818210263        2.04172468800504       0.207249689871083     
   4.95634763494224        1.86729680344811        4.02441809504410     
   1.07567365680091        1.72945607682731       0.444170880856815     
   5.06260491439265        6.06092212329510        4.29246803968280     
   1.15868041487298        5.69321799903926       0.136886701249826     
   7.17329206577239        3.94167015610518        2.11161152653089     
   3.16207074512566        3.76798006758583        6.05227681994157     
   3.18353674829437        3.71796629296045        2.22380541946383     
   7.09538011191838        4.02432162914477        6.02506545935181     
   7.09901723390651        7.99029710275966        2.16838720713871     
   3.28842916297006        7.76191284264695        6.29586553566001     
   3.20975773111892        7.65869015742957        2.38149497438128     
   7.03465063339150        7.86320434757478        6.18277676900276     
   6.96155136917958        4.47262645241559        4.06217857577394     
   3.01800634003127        3.66648484898339       0.202659946544451     
   3.33580328161557        3.78914615827058        4.11785371430761     
   7.19887569719104        3.59268866608892       0.143033773639522     
   1.17291812450080        3.68778380657145        2.46632408167462     
   5.09636464212822        4.09945473459329        6.20615020004258     
   5.08088404613037        3.66544058287928        1.90429039850542     
   1.11812810185850        3.37758835664887        6.07231638960683     
   3.21317842641755        7.72596789209770        4.36320841617306     
   7.08296303202690        7.87345722364872       0.318171874365190     
   7.16223069720150        7.82954299769136        4.23796638180263     
   3.20351869822942        7.78452953603462       0.328838683694874     
   5.20815468966319        7.76507638195463        2.25945662769471     
   1.33186629158256        7.97294793875766        6.74346935625179     
   1.11120579549801        7.53387968016172        2.46843271446406     
   5.10728176643342        7.49482379315620        6.07229593626592     
   3.17194677930099        5.74121679695868        2.18636680117552     
   7.45499493600428        6.02621161544478        6.33719486898672     
   2.91752160896098        1.62495175170149        2.32475637069516     
   7.03453812746564        2.08745917213624        5.58084361797514     
   7.11265493755509        2.03231099653003        2.18867471392012     
   3.55062429510491        1.70400316091579        6.11313189394327     
   2.83759754456303        5.75523129100806        5.95570763085859     
   7.37226903603847        5.93656522105159        1.99659835054860     
==================================================
     Total energy (eV)
--------------------------------------------------
  -275.422817037343     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.222785039416448       0.494703795377928       0.102876171314531     
 -0.315894042508826      -0.267706092512736      -0.442064211893512     
 -0.867714075464166        1.06472648293851       -1.05216571790638     
 -0.404680803927540      -0.497297816981167      -0.661653136300056     
   1.04663589776998       8.852459487897283E-003  0.185676587075681     
   1.06854710322341      -0.204841866381258       0.159578005891269     
  0.203982590406700       -1.57064685544740      -0.815306019754516     
   1.14515725554367       0.125459008154826        1.18098630527653     
 -0.131837200718542        1.21844450667888        1.18263588396364     
 -0.861071801556823       2.114149789056101E-002   1.41940219195166     
  -1.85769566884537       0.126283798118611       -1.33373612867267     
  0.481381705683026      -0.965447715629669      -0.576634488105256     
   2.35654098477061       -1.08049367879233        2.65570248793851     
  -2.98818584631377       -1.21514483195030        1.04091490110673     
  -1.73678148178013       0.664326628364451       -1.56371304848485     
   1.29461701602518        2.65876481203223      -0.229726268356639     
 -0.152802111561616      -0.895180403302775       0.470031871871368     
 -0.262977960606718       7.092930256084470E-003 -0.373413069615109     
  0.317123789224415      -5.771410535183534E-003   1.06624215438428     
 -0.292068135081782       0.941081186389748      -0.482730979257886     
 -7.944956728627732E-002 -0.518639466939559      -0.494318623556132     
  0.827317167887325       0.444812149299336       0.306795220594135     
   1.12836063695299       0.684493682472146       0.595796392723934     
  0.246122136678221       0.350568843608359      -0.310394564521020     
 -0.151156793085111       0.198577839717790       -1.18431277697710     
 -0.431627093121076       0.856463470899254       -2.02773241237820     
  5.510254072217392E-002 -0.308365019119482      -0.246930051599968     
   1.17849851553423      -0.400510773221333        1.40246994837645     
  -1.30242930717817       4.574951758510978E-002  0.284949338171498     
  -1.49588844107159      -0.745454698530141       -1.76515121974577     
  0.590873915885750       0.229900444387280      -0.150543588419923     
   2.29952463918814      -9.989774002348861E-002  0.968256194779947     
  0.487799153543863       -1.08385281335683      -2.763349547577175E-002
 -0.717050508591821       -1.82105216905560      -0.539937242404782     
  0.696034366464784        1.53656469144247       4.317301188564484E-002
 -0.837874358266298      -0.274159739341697       0.842884923892436     
 -0.119346389460277       -1.18182087099158       0.523048001873753     
  9.115834455081692E-002   1.36509435626514      -0.222854086729171     
  0.160682517753100      -0.127202870121466       0.719402643589052     
 -0.889851698285032       0.220540390382657      -0.653121676243413     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -29.6858591726899       -27.8215748689133       -1.47429957828183     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -38.2633644830244        2.10555270227467        15.1756036078895     
**************************************************
     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
--------------------------------------------------
  2.204290010176245E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.98594896588346       0.388429310970953      -9.652910562034425E-002
 -1.762216414113874E-011   7.93718746764155       7.647877843224590E-002
  1.739659546299723E-012  2.586731510050614E-012   7.86662904806472     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.02786631107770        5.46708313163666        4.11968902108222     
   5.27511830157275        5.89981180253038       0.468574040983984     
   1.23668187186477        1.29639172749710        4.54422155288602     
   5.20128482281682        2.05729416853553       0.208087070426791     
   4.97168256653766        1.84225429236402        4.00343770113814     
   1.08619780397624        1.71560091733726       0.433952368892582     
   5.04994680977232        6.05616544211286        4.29577736805658     
   1.17266379225588        5.69464142437115       0.126068081235906     
   7.16564124738552        3.95046997756587        2.13100441898485     
   3.16215617062907        3.76284128032754        6.06119802996642     
   3.20193882396691        3.72448851788598        2.22414811027327     
   7.10435813346648        4.00789389779108        6.00534593527601     
   7.09639670295738        7.97846899395234        2.16125554585825     
   3.26940622729833        7.75826204249183        6.29496189578736     
   3.19704492516733        7.65326184923539        2.37962910704883     
   7.01855776538429        7.87103232965311        6.17445601572678     
   6.91064696341020        4.46961298598032        4.03502048530810     
   3.00057864154325        3.68379342394039       0.168323954533830     
   3.31020414557890        3.77722344178009        4.15095049537529     
   7.26222991420124        3.54413990608765       0.161228612825574     
   1.10696720546895        3.67517226443495        2.45629534963750     
   5.09771568243236        4.05978459484701        6.23509279319176     
   5.08794345683015        3.67959298861753        1.97531070605671     
   1.15693230111500        3.34780699029407        6.08181880462854     
   3.24532498397835        7.77045705376867        4.41292367916454     
   7.04561326357470        7.90571811294178       0.280119395185749     
   7.16494214286055        7.83673719259298        4.21865969849387     
   3.21782109604964        7.78975681345478       0.320847945564876     
   5.23064379191110        7.73091025658180        2.29888995003573     
   1.30418952153346       8.759080131038174E-002   6.72054931927250     
   1.16353113022908        7.54440687094012        2.44644309168264     
   5.17500781746216        7.45705171913109        6.10720943795953     
   3.17503913057096        5.67368248003706        2.20217478026965     
   7.45269716960971        5.99463849188251        6.32838266639988     
   2.97650297363051        1.59262730255523        2.27544009098329     
   7.05917576715611        2.08004749122197        5.58347542491370     
   7.12318454376834        2.03440597347811        2.19161026316008     
   3.59263206888454        1.67040866234260        6.10218466683485     
   2.80086433820735        5.79647509559455        5.96067447874983     
   7.34560532197298        5.91259607509021        1.98386717077405     
==================================================
     Total energy (eV)
--------------------------------------------------
  -275.375235279753     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.111804288719990       0.392532396096365      -3.706845722612605E-002
 -0.336448975737057      -0.175067527273329      -0.582520589350820     
 -0.736173864515523       0.986810635100734       -1.06242575696118     
 -0.245170009798469      -0.451810563625662      -0.528171341056773     
  0.962105983022937       0.109077597010019       0.282978880042727     
   1.11704405937442       9.599302176575132E-002  0.619452869464019     
  0.136844731578508       -1.52314433412551      -0.701837784533883     
  0.889905875003130       0.114211420454081        1.10480966616124     
 -0.209859418721341       0.584208666116863       0.688046756798717     
 -0.828053752737235       3.358934983235065E-002   1.34617988269214     
  -2.30308319248296      -0.389415812865448       -1.07762583178357     
  0.342959429923345      -0.945586606371661       4.446129588784517E-002
   2.57946847629192      -0.794338894161887        2.15850676017308     
  -1.68396270369680       -1.37135284240122        1.71919743360757     
  -1.31020425683922       7.200059941160512E-003  -1.39017712683572     
   2.36415801622287        2.23910789610094      -0.207464154846044     
  0.110926783990996      -0.876731712989022       0.827275962380978     
 -4.856618625390193E-002  2.468711541435827E-003  0.326540357155910     
  0.269298915934786      -0.103504198284720       0.230809229611680     
 -0.846056166635214        1.35021321352633      -0.734924296573023     
  0.837941381176967      -0.512021540553692      -0.294300664205335     
   1.08356946147406       0.551698733633386       0.305927134784628     
   1.08384388049330       0.448391970071998       0.145493714441934     
 -0.202731194277811       0.420386704707855      -0.486905477428149     
 -0.203217809099170       0.114020286539763       -2.71716202031755     
 -0.394378873891514       0.734510324801652       -1.34781363008028     
  0.183014357698016      -0.367062654142298       4.478380680065786E-002
   1.19806293218194      -0.592333012616211        1.83892508480230     
  -1.56476664273217       1.636529430427145E-002  0.220148004703324     
 -0.888540942100706       -1.28124759672025       -2.52374231183067     
 -2.875864633794666E-002  4.743852261901575E-002 -8.783572426037602E-002
 -0.368498469725253      -0.147620507442108       0.921720448126080     
  0.399431622894274       0.217239232987963       2.321160444294624E-002
 -0.593127329571717       -1.21208653407614      -0.503273309386359     
  0.599227683106226        1.89938819457867       0.192508839657305     
 -0.942921648872279      -0.300530356304890       0.725117783997000     
 -0.193963596835491       -1.34535685983923       0.631768810560990     
  5.024014336258480E-002   2.00790429750338      -4.823286874419739E-002
  0.274277221419864      -0.692693384924547       0.666519784799634     
 -0.665334110689678       0.708855869272968      -0.738314353355936     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -30.4667992892710       -29.4124574889346       -3.88366748378910     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -31.9827623231514        4.61338985803411        14.5753028217668     
**************************************************
     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
--------------------------------------------------
  2.204290010176245E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.98615398028947       0.378996456622741      -8.800952366904242E-002
 -1.762519934607333E-011   7.94286237626270       6.642466392544019E-002
  1.730330177857110E-012  2.598997256731125E-012   7.86979993004064     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.03317581082543        5.46496858211135        4.13234903221389     
   5.27108410354926        5.89339043372016       0.480307050728935     
   1.23638620280168        1.31138970115676        4.55009575820066     
   5.17965966202650        2.06882275316448       0.207595609506978     
   4.98822965508430        1.81319870170774        3.98241902144726     
   1.10104931230801        1.69967646143860       0.426224402810289     
   5.03638540969157        6.04404830173234        4.29672055495690     
   1.18946411729198        5.69437649780761       0.118864398356733     
   7.15460414657271        3.95576984329297        2.15210756102255     
   3.16015459289618        3.75542043480079        6.07369618044396     
   3.21427253857801        3.72815994703529        2.22185114734844     
   7.11415961157699        3.98513736843624        5.98643012754516     
   7.09870102993421        7.96097149116998        2.16118029531941     
   3.24729496647970        7.74887917542990        6.29714097375943     
   3.17853349330478        7.64442861026477        2.37542372037725     
   7.00789183796700        7.88140179726855        6.16430768905795     
   6.86027790668926        4.44906677953541        4.02419336923147     
   2.98329965585997        3.69463808878030       0.143874839864668     
   3.28233990242025        3.76231488462090        4.18093517733710     
   7.31278443675334        3.51202954784893       0.167028059651242     
   1.05356289039902        3.65717378617193        2.44115893031792     
   5.11229929594997        4.02934250039965        6.26494362140298     
   5.11169528015491        3.69430925963177        2.04434834145930     
   1.19966751402627        3.32408398542523        6.08461931362005     
   3.27332489411038        7.81305945975233        4.42680809136367     
   7.00156434273533        7.94201540784681       0.228122993546050     
   7.16082664927426        7.83441861723447        4.19524713960690     
   3.25095051108053        7.78197995903695       0.337644378744967     
   5.22476024838888        7.69141459747060        2.33934258319488     
   1.25741420062569       0.110822056206095        6.74788067678435     
   1.21585231294086        7.55296634080851        2.42314913161401     
   5.23895472942923        7.41907599952495        6.15821792751144     
   3.18161641275425        5.60666146233464        2.21978846112474     
   7.43480940743036        5.94442154151525        6.31218150021479     
   3.04451950668236        1.59007697895632        2.23487562204124     
   7.07048841916065        2.06302211083740        5.60108984822069     
   7.12901276431200        2.01550610720951        2.20533263538789     
   3.63606436335729        1.66893133875225        6.09359720420930     
   2.76927030939406        5.82589364842436        5.97570528649746     
   7.30762608268855        5.89047478442782        1.96411234078303     
==================================================
     Total energy (eV)
--------------------------------------------------
  -275.331106378057     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  1.350682364198060E-002  0.255216669896051      -0.136799129736353     
 -0.371332830796962      -8.083338707633098E-002 -0.714126936854126     
 -0.535553187584569       0.911222419111312       -1.07797073254193     
 -8.935136773605697E-002 -0.444237748880464      -0.370702716456352     
  0.822337161542629       0.226213672623780       0.344768678087761     
   1.11565830473449       0.420315076761600        1.04540014240167     
  6.615625519061144E-002  -1.38720719911423      -0.503621717889996     
  0.529567910647085       6.844302583085267E-002  0.946634411516750     
 -0.305700940581818      -0.271455816324052       4.289705845963672E-002
 -0.384531599927235      -7.498242416986645E-002   1.14492724365102     
  -2.33083039862556       -1.29297252117337      -0.689112847327644     
  0.201681804786784      -0.944574449016261       0.676461837294998     
   2.12460804159370      -0.650103767037209        1.37815345843004     
 -0.989115452186527      -0.867876668902481        2.02227684092603     
 -0.552800685397505      -2.894298524102927E-002  -1.30803282373044     
   3.53035848686294        1.82812444438570      -0.301501025263428     
  0.387292551689225      -0.745068265145090        1.03443952951966     
  0.114358340193465       5.594635487245720E-002  0.968568064671364     
  0.279335284508852      -9.623177490635001E-002 -0.534429721541865     
  -1.23358072471821        1.59875039794982      -0.739403723714641     
   1.54143029121376      -0.377308288157234      -2.122194670725455E-002
  0.965724916135051       0.629668807019513       0.269782461822331     
  0.725523849049228       0.273025745444880      -0.254077504374729     
 -0.680836991032579       0.397211684347272      -0.601454984336973     
 -0.215791987383401      -4.689042294656984E-002  -2.97247759467962     
 -0.305373706258688       0.633357915633965      -0.124748332085639     
  0.321510140463673      -0.427695416031544       0.209982265209689     
  0.954290994783207      -0.707409360188670        1.44813458085454     
  -1.27480800030567       3.258847510474231E-002  0.100473997607122     
 -0.173768752108751       -1.71124289251868       -2.91941829212748     
 -0.683648928447194      -0.109127626215109      -6.546033721487889E-002
  -2.65787564332609      -0.365014583857562       0.599829676193527     
  0.214659999589125        1.40448558104955      -2.765868858216128E-003
 -0.303162245652990      -0.454888040431408      -0.353809273502428     
  0.473369710249005        1.96200307785725       0.234534359714213     
 -0.922933250901957      -0.371026565393668       0.594539448749276     
 -0.202771979280847       -1.04000544754742       0.654628106219656     
 -9.554472436819302E-002   1.87857497563688       0.162823938850779     
  0.333670061282101       -1.03481860991169       0.495188707988311     
 -0.405908173546793       0.949860743657305      -0.688444373250745     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -26.9855455418425       -31.6518823784938       -7.08961804213774     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -26.3917329187371        7.79797016158628        13.5681518217053     
**************************************************
     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
--------------------------------------------------
  2.204290010176245E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.98450450129233       0.364252464113027      -7.526764380551694E-002
 -1.762129617130040E-011   7.94876451321215       5.618896212535389E-002
  1.714259967651426E-012  2.618944679544795E-012   7.87209855958183     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.03992317123497        5.46526710790351        4.14500723929861     
   5.26468795920671        5.88360332287453       0.493449413296706     
   1.23518261665867        1.32647542568362        4.55423487171734     
   5.15603916196408        2.07672569055941       0.208417075741303     
   5.00738232778571        1.78096253922492        3.96465130477869     
   1.11805093194707        1.68302655492437       0.419604987849241     
   5.01993316918100        6.02435827503613        4.29959164793956     
   1.20733507494533        5.69413332697518       0.116664316033661     
   7.13944906915071        3.95618706277761        2.17756395754051     
   3.15673616832488        3.74527885585018        6.09251339199048     
   3.22002066263799        3.72861994451268        2.21963515254216     
   7.12220664836805        3.95487793983710        5.97284276464430     
   7.10606848464215        7.93816442899507        2.16783825943453     
   3.22371164891485        7.73398449383422        6.30510528484481     
   3.15622227309161        7.63463368996985        2.36871643251725     
   7.00310819345176        7.89205361353480        6.15574609921555     
   6.81553588144611        4.41250792225975        4.03691326872579     
   2.96495488380166        3.70556693645243       0.142233852033186     
   3.25478820811263        3.74338848958549        4.20044991096992     
   7.34984390914672        3.49813892001819       0.165312176806460     
   1.02650503639088        3.63669885316852        2.42476405079584     
   5.13367905505806        4.00447753491991        6.29718564905493     
   5.14609388322345        3.71383624411388        2.11299046746896     
   1.23742183880612        3.30832928497665        6.07422489332651     
   3.29802696704843        7.85547230265089        4.39911883742139     
   6.95261035231145        7.98631024557046       0.182802991977637     
   7.16189846011074        7.82135311923087        4.17339469613552     
   3.30257915987031        7.76359552258773       0.374778380845116     
   5.19225161180579        7.64744524877747        2.38149818857187     
   1.20443385565606       0.104084094484889        6.73657806767823     
   1.25564846580073        7.55518905268737        2.39764601210948     
   5.27125652194071        7.37962202258943        6.21949197216777     
   3.18977636453620        5.55577322729018        2.24119214963107     
   7.40562692592418        5.88292995297778        6.29418004640583     
   3.11662091844387        1.61236279537031        2.19991936959730     
   7.06659197457021        2.03419351315403        5.63368322955326     
   7.13486992509016        1.97137770251560        2.23450860946243     
   3.67423953536698        1.69439463169946        6.09045907685077     
   2.74287782487731        5.83698389941243        5.99813909679118     
   7.26391110025465        5.87896772864965        1.93794228360546     
==================================================
     Total energy (eV)
--------------------------------------------------
  -275.519376238859     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -8.821849019976748E-002  0.121267116055628      -0.147171327155447     
 -0.373085910442829       2.241744181139527E-002 -0.876951028402884     
 -0.321572858776917       0.795489469647605       -1.07129061892160     
  0.118574613565642      -0.489479111306761      -0.231498821005555     
  0.700451509929243       0.325933643708300       0.433444521922367     
  0.963027045489397       0.572870792031547        1.16261929623721     
  5.690755122271634E-002  -1.20340055278900      -0.241629640413719     
  9.423219181467310E-002 -1.754005826708982E-003  0.747272858492893     
 -5.148448679286872E-002 -0.960391001102071      -0.570521828809039     
  0.277281820716916      -0.183162610437614       0.682984189826608     
  -2.09846597206253       -2.20566530551851      -0.360835740553397     
  3.732426433619677E-002 -0.863408448911546        1.35734792650263     
   1.20296304128998      -0.551537560343960       0.797557328452535     
 -0.520931944087274      -0.109768285430674        1.56371892489058     
  0.434270849987746       0.380214683672739       -1.19543840942487     
   3.82117487226239        1.30710479047953      -0.429603024723524     
  0.656561241791580      -0.554433165779797       0.954199639918849     
  0.190884065421453       0.106974685498050        1.19878063585893     
  0.323303008522927      -4.295157576056998E-002 -0.725499744969520     
  -1.37552586287435        1.56876827295972      -0.530798071861653     
   1.82095338745471      -0.190421567563211       0.208507674706993     
  0.629934379442749       0.690061216665076       0.203787010399680     
  6.808354663294229E-002  0.109533646854285      -0.602341069063550     
  -1.14420874221216       0.309530384710578      -0.591462929923532     
 -0.302284856318988      -0.272807871215161       -1.87088018737598     
 -0.152495497909549       0.528685309452500       0.935770700957220     
  0.420036743476321      -0.503214244733644       0.349083428365735     
  0.494213707544151      -0.693491758530052       0.388065764012337     
 -0.528038040416706       0.113931230563181      -4.485577697457662E-002
  0.295532486418225       -1.75829574888794       -2.71131694319627     
  -1.34871194492283      -0.184399350596117      -7.894003476363878E-002
  -3.60104589774747      -0.391945220225077       0.141715547740854     
 -3.025418790683404E-003   2.43465610648141      -2.215154015726719E-003
  9.613323328184319E-002  0.385668059145986      -0.133488458426572     
  0.277412755454492        1.52771764833381       0.188313275302232     
 -0.838610999631969      -0.610575551720965       0.389427687175411     
 -0.176294573024462      -0.466841689661219       0.556759891783825     
 -0.271882592876869        1.21075922590890       0.364902621445003     
  0.341152973086761       -1.14242698408103       0.260972686511548     
 -0.119971981143212       0.865672879095252      -0.467859561654479     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -26.0214305494122       -37.3768010970393       -9.50788694210395     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -22.5543947126863        11.0127197227031        12.2167165554821     
**************************************************
     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
--------------------------------------------------
  2.280466002729169E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.90023578470114       0.181129770740587       7.870172034389419E-002
 -1.757708545498700E-011   7.96186786968320      -1.788621471426185E-002
  1.693183208009710E-012  2.671842933685876E-012   7.90649845505113     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.08009424101319        5.43592193729987        4.35669222203219     
   5.06793721867767        5.68557073824814       0.459406937247145     
   1.14051942408847        1.54755963242420        4.34745006031689     
   5.00759952701876        2.02996826184511       0.228128862850802     
   5.21564063913907        1.50541673771597        3.93732892694245     
   1.30491077797228        1.60904014807659       0.495638501237507     
   4.85070764478509        5.61634482921977        4.38140978769835     
   1.21020947427929        5.61526114891506       0.256879083204579     
   7.09932022553768        3.71790137806097        2.28971879813114     
   3.16890534952758        3.59852370993107        6.28036972780616     
   3.08256239184758        3.62100456391778        2.32555172954752     
   7.07074373248532        3.64216482064965        6.29782823273030     
   7.06459950999672        7.64268873218925        2.32018564037083     
   3.01215961449643        7.53807545012162        6.31315661515201     
   3.08444868502236        7.64374089811115        2.26572525361155     
   6.99995380975494        7.75581276082819        6.26431394765490     
   6.94578085441805        3.77893351417741        4.25352258595681     
   2.90651113229486        3.81573304411118       0.281404780064291     
   3.41000458411836        3.44623704024230        4.36222962945812     
   7.21024230729019        3.67523558985330       0.358050804325536     
   1.11746246340078        3.31083611607922        2.50430586512732     
   5.00897906476128        4.02454628644933        6.52645947740057     
   5.09131868399029        3.96479024633155        2.05238723317104     
   1.13303819638451        3.31821136870827        6.04315234121278     
   2.85771857376290        7.77614239900428        4.32884150224487     
   6.97709741217905       0.312864152160672       0.401314112923842     
   7.18145556570103        7.29826848802954        4.25076689440943     
   2.96246135168428        7.30381183708525       0.352851180543872     
   5.15918914352937        7.42532469206730        2.50214421119824     
   1.12674901901704        7.57499354383846        6.06223670419418     
   1.23499603244086        7.59732484576101        1.77961029365096     
   5.11237889184217        7.44229804281859        6.10763190071141     
   2.85328293154080        5.49410478978775        2.66644007264778     
   7.40142472107646        5.77147207668413        6.38538633753173     
   3.32394729990434        1.52589897485557        2.05471902483284     
   6.54338454889341        1.77854976013692        6.00288466092421     
   7.18596866283362        1.76442021549630        2.71143328249246     
   3.04156757840338        1.44250954799064        6.58154054964850     
   2.92759409972429        5.53321111005070        6.11759432497103     
   7.34709486743213        5.66276244047103        2.01957558099914     
==================================================
     Total energy (eV)
--------------------------------------------------
  -276.188784474212     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.319526005854290       2.960436463060842E-002 -8.152201801595597E-002
  0.264276514452834       0.725814901332638      -0.596914642273899     
 -0.159754432153377       4.027321000395224E-002 -0.104882221173879     
  0.713638805621325      -0.684719355682269      -5.584923284683348E-002
  -1.01744627360464       0.543259509697228        1.31973121026002     
 -0.903203312668876       0.456320267366430      -0.737357543461762     
  0.684857175371787      -0.190977630222825      -0.254848326251030     
 -0.484850882281108      -0.335078966709462      -0.192839593724720     
 -0.108838477084902       0.259350885773296        1.21360204448267     
  -2.17002229395688      -0.746275966144006      -0.666022976741322     
  0.250805826512946      -0.274268137742498       0.242660666808195     
 -0.534573523471471        1.77045147445966      -0.895386335370042     
   1.95699698949741       0.585854262813693      -0.833862563663328     
   1.45607816043494      -5.286837041378760E-002  -1.08530760860500     
  0.355326132143885       -2.63634617716099        1.29895310306476     
  0.501860638219093      -0.691976071695436       0.209606845521136     
 -0.559263846686913       0.857452695441113       0.712763297276200     
  1.474338665651588E-002 -0.353588872616866        1.36182794833645     
 -1.848899763675420E-003 -0.655279795997206      -0.915176786946500     
  0.203213842156674      -0.838931340226090      -0.642387268453013     
   1.07603931140029       0.168829289450623      -0.200831322105318     
   2.04552374106124      -0.215544453805428       1.634762887097474E-002
 -7.722975970784203E-002  -1.09737688462974       0.580892529389430     
 -0.156382082180851      -7.969836603033295E-002  0.135664422289353     
   1.00974752076558      -0.150102252013884       -1.16820661993764     
 -0.362721722957006      -0.889642530099685      -0.564679940158296     
 -9.743783533963635E-002  0.763249435056356       7.969962200911469E-003
   1.87651195447790      -0.265244165902007      -0.969108956755266     
  -1.24798426383897      -0.185841639179468      -0.299715081188278     
  -1.45658523604905       0.570504582327630       0.963734148282946     
  -2.24967698079019       0.126389927659085        1.97599026778764     
 -0.960842122686647      -8.308313061889759E-002  0.445348687598909     
  0.514825862217785        1.32102500666901      -0.618910417448157     
 -0.737746705300306      -0.757343302025845       0.714443715132209     
  0.266084825679446        1.78073766762900       6.671726412702482E-002
  0.877369519450878      -0.502628968203453       0.420976755784698     
 -0.508634369310887       -1.41857694998778      -0.924367260516538     
  0.713991688559016        1.94953117829740       0.152742696405956     
 -9.914013423597051E-002  0.360749851679246      -0.276807733242568     
 -0.570466822522880       0.798054613278730       0.243544633652165     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -19.2393786600318       -41.3964215582094       -26.4972477989467     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.65655218158708       0.714868852303724       -14.9414181345603     
**************************************************
     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
--------------------------------------------------
  2.280466002729169E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.88965546764851       0.167111790364250       8.494170660372848E-002
 -1.757390530333285E-011   7.95800089592081      -2.255250447092992E-002
  1.692491009395442E-012  2.676485185847675E-012   7.90934353442266     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.08151868006742        5.43043806627831        4.37453914740712     
   5.05124959425051        5.66604618469900       0.441465178031640     
   1.12506485747887        1.56382235168826        4.31294428125565     
   5.01396376166082        2.01588284046499       0.225876025598995     
   5.21985961198303        1.49947590527524        3.95276766752596     
   1.30904834220029        1.61147500775547       0.503023132924476     
   4.83810879002276        5.57573699736991        4.38815234311478     
   1.19428783290836        5.60184980965233       0.271328711948419     
   7.10387691336527        3.68917773523902        2.28662331483442     
   3.15601869922953        3.58215851561945        6.28650120285227     
   3.06297972923548        3.61470977313341        2.33925131562704     
   7.04660157602527        3.64155696749268        6.33654655077943     
   7.05346120530680        7.62655117444474        2.32516916380432     
   3.01079940843087        7.51615934604532        6.28741628585428     
   3.09075582913973        7.63496752881350        2.26921673670534     
   6.99235505016926        7.71188348901709        6.28204277318619     
   6.95346055259985        3.77344400698948        4.30159150530805     
   2.91333647253709        3.79237918242764       0.316549569487296     
   3.47418931170814        3.37668781001858        4.36651499273687     
   7.21492944863335        3.63021333750718       0.364629311668389     
   1.09332408335261        3.27227821640842        2.51521866170360     
   5.05030474277051        4.00394075377643        6.50275536146793     
   5.10388622047753        3.95829696158152        2.01836781594566     
   1.15295454382530        3.33116457266445        6.08495191213895     
   2.84303274867996        7.71934152293942        4.28152410691105     
   7.01356788068050       0.258777912373027       0.374070753600889     
   7.12517807460510        7.29333350474133        4.22604473157027     
   2.91282587436597        7.26142743289313       0.330645853610937     
   5.12155380729352        7.41117419530271        2.46804925076169     
   1.10517937247962        7.59730060138839        6.09317722138857     
   1.21527628367378        7.62738327192131        1.76885754918855     
   5.14447139111395        7.47658447774660        6.06440394136845     
   2.80894253757864        5.46646069926707        2.68936275144664     
   7.39264967591790        5.74685738519948        6.44609781106643     
   3.25425259366708        1.52948973042888        2.08792410503382     
   6.52140505345216        1.75423008321667        6.03289316363590     
   7.19994075004438        1.69665234756585        2.69691710257237     
   2.94437585178670        1.45508116878507        6.66163061389954     
   2.97093961393223        5.54661610350599        6.09087838674715     
   7.35845528918491        5.65428568465230        2.06169088021951     
==================================================
     Total energy (eV)
--------------------------------------------------
  -276.300451771043     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.611749529916165       0.132816608868981      -3.632688738589980E-002
  0.216525467433100       0.789037094835400      -0.563953301568224     
 -2.111204858685046E-002 -0.151985169398545       0.332015100347164     
  0.477044303198003      -0.742630864261701       1.527640787772282E-002
 -0.889237332085366       0.456169130539395        1.27593295404748     
  -1.12340370547086       0.425023316060314      -0.792734193355771     
  0.828017486627104      -9.906785007707200E-002 -0.443813411060340     
 -0.362165023320107      -0.303484896426952      -0.156408342147087     
 -0.551904327707454       0.463508218177918        1.60571356740529     
  -1.57939155207056      -0.722712116444641      -0.299436177210240     
  0.579671408387698      -0.593645767885446       0.191211832779146     
 -8.114998476852175E-002   1.25361490735634       -1.41564778964526     
   1.86770519600562       0.360004434654861       -1.13555962488968     
   1.03831066477066       0.764195359545749      -0.657294662793288     
 -0.362957512558411       -2.63925738875378       0.725786675821862     
  0.990542569902041      -0.130916485609255       0.156822998013477     
 -0.493717882170936       0.641444099928861       0.323106163953808     
  4.176985828517926E-002 -9.722254867494971E-002  0.857710974340812     
 -0.390075906868979      -0.395877067717252      -0.768215180771295     
  0.226088263457467      -0.737935897293262      -0.455143546525790     
   1.52075082369266       0.447408121941367      -0.176683116655084     
   1.16026490040419      -0.200347383840270       0.220144137760019     
 -0.320442569925129       -1.17266310079966       0.815256594129281     
 -0.353623714175777       5.577279828111653E-003 -0.135671652467271     
  0.804441473000172       0.111906733147552      -0.639997950002455     
 -0.676398010593391      -0.811531893117332      -0.333568866056841     
  0.171681398343402       0.538821799729195       0.499424627819713     
   2.17175378705948      -0.112676192219773      -0.651553992926244     
 -0.825959340461133      -0.123551950209088      -0.306753200910706     
  -1.01724553765072       0.366052531542480       0.573613354980150     
  -1.87595687133640      -0.262145681037437        2.26221390483672     
  -1.84549753183658      -0.302537249027173       0.465588725740181     
  0.672711202879233        1.35106100509031      -0.700441824654074     
 -0.774169901370193      -0.627421650426993       0.458110781382771     
  0.657043213670123        1.66025288437896      -3.614172228423274E-002
  0.953960099359481      -0.301265850957283       0.353084900028762     
 -0.846808850165292      -0.722109672765565      -0.821948086399922     
   1.37878289029692        1.20102975159434      -0.507392942840496     
 -0.128156558533515      -4.874207865530000E-002 -0.188474720237118     
 -0.622836167304437       0.329161257304249       9.056053908103492E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -17.0115257213317       -41.1845245337902       -25.5591207754438     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.76330430096199       0.449750989104978       -15.4566336091615     
**************************************************
     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
--------------------------------------------------
  2.280466002729169E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.87487715385397       0.146824639362194       9.441094898398365E-002
 -1.755643669456665E-011   7.95307630023869      -2.621342435884606E-002
  1.698624955038104E-012  2.680439671208817E-012   7.90971306903053     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.08297001577123        5.42291133743564        4.40354214779115     
   5.02467445260934        5.64291779244367       0.412513167001892     
   1.09860144418340        1.59094967883941        4.25460159996677     
   5.02873302554705        1.99010815693951       0.221318160095694     
   5.22181637627991        1.49210845269434        3.98610503316688     
   1.30705602036850        1.61928618676299       0.509573244586960     
   4.82442816082717        5.51642891953224        4.39968539134664     
   1.17053793250473        5.57491907540867       0.298492539428987     
   7.11535261654064        3.64320623205941        2.29147099821813     
   3.12785324770459        3.55066749091898        6.29228712076493     
   3.03324664140809        3.60424045839184        2.36335248700871     
   7.01087502631738        3.64882269273887        6.39234074284432     
   7.04794193367563        7.60507154470822        2.32992550671072     
   3.01782162515978        7.48877720986865        6.24079041366526     
   3.09885549417630        7.61166489091255        2.28169921947108     
   6.98863987312853        7.64332474308432        6.31166931936829     
   6.95244595043270        3.78914894085942        4.39180112422587     
   2.92820977640411        3.75569104738602       0.398714841763089     
   3.57315293852535        3.25752333250463        4.35650996489797     
   7.23270704583670        3.53124768997915       0.373180068043251     
   1.10403365913765        3.22571410240451        2.53057371051992     
   5.15072039004161        3.96670515578801        6.46894797439983     
   5.11448335888826        3.91164266179409        1.98742333089033     
   1.18157514536854        3.35804943168745        6.15109133089206     
   2.85421289571540        7.62761160619173        4.18767137535756     
   7.05378313372309       0.138185359019443       0.324069360963049     
   7.04706038218687        7.30224146218904        4.20293514456368     
   2.89527654770371        7.19005606643925       0.272228248090753     
   5.03500860049762        7.38550853439560        2.40254733629949     
   1.03625847159656        7.64080012892660        6.16354597388559     
   1.12641121551085        7.66435332195419        1.84287839304347     
   5.13716474708908        7.52845066363960        5.99967166774606     
   2.76145891360147        5.46724193489426        2.70190495719488     
   7.35518973691377        5.69067085244778        6.56217855249431     
   3.16268967789882        1.59009158650351        2.13805359032442     
   6.52752923816856        1.70788925782455        6.08710565241926     
   7.19581956087235        1.56807400819654        2.63856214221184     
   2.82534428364408        1.51970193425053        6.77059379430167     
   3.04030489589554        5.56713018503044        6.04787006292718     
   7.35405183920202        5.64787695583342        2.13713686428505     
==================================================
     Total energy (eV)
--------------------------------------------------
  -276.068897130684     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.904219629410853       0.287009835062720      -2.625165793217422E-002
  0.123860939047480       0.738919422064695      -0.365345636307572     
  0.153835748114415      -0.642070236387487       0.982655742405925     
  9.500214638562887E-002 -0.889421799650090       0.162026811455655     
 -0.587484875517564       0.130075738195519        1.12833701920710     
  -1.59702623561549       7.090540486512653E-002 -0.415053375689632     
   1.08395122087528       6.682189820071105E-002 -0.784220092157229     
 -0.113127023206397      -0.129346858337049       5.970305154082203E-002
  -1.15476404666545       0.848268762896816        1.80740054007550     
 -0.440619240627323      -0.646176517521915       0.226588929808836     
   1.43751582097426      -0.606873186367839       0.204631511769395     
   1.45146357059311       0.179302244379454       -2.09821630574355     
   1.13090969031743      -0.559672411013490       -1.41732067633994     
  0.303370137402076        1.89325826687538      -0.146847493112740     
  -1.71158361623682       -1.74288695302771      -0.548314584379880     
  0.604537170247114       0.492492774398073      -0.288384468606267     
 -0.205299481782485       0.278859685934225      -0.400122072766818     
  5.571587593922843E-003  0.366833321583065      -0.382610068686798     
  -1.19570393993805       0.361387526152993      -6.764485152473210E-002
  0.242369994823304      -0.574796445050959       0.165592883746581     
   1.01586668177598       0.874879838522708      -0.152252793801578     
  -1.38384438963679      -8.008595401564577E-003  0.557173323674647     
 -0.314538176834299      -0.980757125434886       0.894643686319808     
 -0.515881084933080       0.246575388054676      -0.553820314224672     
  0.303002539942211       0.603366672622540       0.780155989738608     
  -1.08307536566007      -0.514828622868290       0.470430635896257     
  0.344104862538820       0.189136741092341       0.967238153513228     
   1.83798878062260       0.272900017019994       0.410079541274107     
  0.391808002304389      -2.862938400636447E-002 -0.249372228648885     
  0.414430272095707       6.925517256510014E-002 -9.554376838115893E-002
 -0.137259946854181      -0.679789134461749        1.75902371500843     
  -2.22723750734887      -0.576833843981544       0.521370983353497     
  0.809445588953762       0.855291867757152      -0.679836404307211     
 -0.789306627170142      -0.281752773657543      -3.653395848813923E-002
   1.04137165661441       0.142909005234785      -5.932686928185953E-002
  0.927359360756829       8.459105650741482E-002  0.112109805965607     
  -1.07455321360767        1.22484700666052      -0.367376352632196     
   2.56559379435380      -0.176138548222109       -1.84942349583666     
 -0.329784595718786      -0.633799838115908      -4.289729139833251E-002
 -0.524874280976914      -0.604551471452045      -0.186182758966242     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -9.07979640808708       -38.2735179728187       -14.0817919287003     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -10.2728590862946       0.624228387712723       -16.4771346136627     
**************************************************
     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
--------------------------------------------------
  2.280466002729169E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.86797604724431       0.133203314904849       0.101223809698062     
 -1.755318437134518E-011   7.95053159618123      -2.911453591667467E-002
  1.699380193143308E-012  2.672427462313422E-012   7.90920381314122     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.08177909923763        5.41859280881756        4.42017043487968     
   5.00980451580681        5.63252200205479       0.397711245204085     
   1.08380998594236        1.60443861310521        4.22210440849853     
   5.03927189367958        1.96968338129190       0.219388514159948     
   5.21993623378780        1.48811205577632        4.01055201575163     
   1.30184591120624        1.62581582047409       0.510123314292656     
   4.82004020794425        5.48183093023923        4.40232025969485     
   1.15481165221168        5.55800532489982       0.315008620662407     
   7.11890044670641        3.61709340418263        2.30092996879746     
   3.10801617375573        3.52963957339435        6.29577781592024     
   3.02148928712014        3.59559929844765        2.37682194407439     
   6.99597973060983        3.65244234132139        6.41878507032222     
   7.04989895122151        7.59051719240362        2.32944813378136     
   3.02620760058128        7.47856283946335        6.21268964920587     
   3.09778915377993        7.59463450415999        2.28726995779579     
   6.99024733613230        7.60520328592791        6.32775807072041     
   6.94801868814872        3.80533060315846        4.44079878028007     
   2.94004654817285        3.73680793112679       0.443891645808224     
   3.61077194897033        3.19101936549345        4.34577488717760     
   7.24813940327337        3.45669553567030       0.383657882625876     
   1.13698957288095        3.21191842135765        2.53622738038251     
   5.19639185960862        3.94210164398569        6.46277733534784     
   5.11217922804169        3.86542923978149        1.98755491220503     
   1.18517492296302        3.37813779373644        6.17836817455682     
   2.87098082360388        7.58536361466980        4.14743974690307     
   7.05953422905794        8.00666119934608       0.272422267727068     
   7.01218257731942        7.30964712920079        4.21109814179363     
   2.91952311184291        7.15015768702860       0.238509127264111     
   4.98657887488117        7.36520472494985        2.35687327468855     
  0.999328613570013        7.66694508078386        6.20190974424381     
   1.06697455675580        7.67361852836853        1.92808502760430     
   5.08908846604071        7.55074032859535        5.97174569132979     
   2.74871485261878        5.48809309406584        2.69882145187669     
   7.31817599953030        5.65006683609864        6.63040934852982     
   3.12937274589281        1.63312575526615        2.16517863673395     
   6.55037830528227        1.68021342837399        6.12430073028603     
   7.17960730502506        1.50852412517477        2.60275547347262     
   2.80230182293531        1.56149272870843        6.79844559115165     
   3.07713985305320        5.56441243694783        6.02242525774469     
   7.34129361151265        5.63417651469151        2.18494478495433     
==================================================
     Total energy (eV)
--------------------------------------------------
  -275.532203925566     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.894474692017079       0.345238021137133      -0.114225712380667     
  5.769415815175516E-002  0.598274673662072      -0.184793378844158     
  0.206314621007888      -0.929722035875650        1.27512947687274     
 -9.638588316640062E-002 -0.941921782116124       0.281123550992635     
 -0.375102445917306      -0.160465150062181        1.00259702339127     
  -1.63616168355966      -0.271306973499276      -0.185927146656994     
   1.20447734420072       0.165591718466677      -0.969852423353534     
  0.136379772024305      -2.716167926831638E-002  0.204459667335504     
  -1.22899864849458       0.969496821693191        1.75612865250682     
  0.128563921253630      -0.471059608144692       0.272894784269210     
   2.08023378674492      -0.240324525133280       0.329279104186498     
   2.68131436900614      -0.513827559854035       -2.16238415421890     
  0.330578208783467       -1.39739930800288       -1.12019317183465     
 -2.348828215659197E-002   1.96625064345418       6.570848442548155E-002
  -2.12100668279869       -1.29145078665509       -1.22682362601407     
 -0.391674142696970       0.657780803360969      -0.951634673732763     
 -4.414718274952992E-002  0.103961326096406      -0.826692243369018     
 -0.103454241023391       0.621053137998536       -1.00045939862090     
  -1.63920117660166       0.881367916076950       0.335615621683549     
  0.172380124028702      -0.409312165862012       0.500639311099575     
  0.110489339794020        1.07252225753555      -0.161103214343564     
  -2.98137657575967       0.121633203614853       0.662681090050058     
 -0.220665084264116      -0.725792993323839       0.785195536308003     
 -0.544596308276380       0.318812422976688      -0.675885848091934     
  3.479317806584320E-002  0.862817865927822        1.78727155543185     
  -1.11848243237990      -0.299110643245399        1.25371247180503     
  0.331450426867787       0.109670242971456       0.860482972489589     
   1.38594305364927       0.462718322738497       0.724501136955675     
   1.17988138511463       2.141543475628976E-002 -0.172698654604818     
   1.18492976380851      -8.219851878855859E-002 -0.355913114918744     
   1.01023932360470      -0.626192551791767        1.03985371328351     
  -1.53707498859113      -0.604044572291349       0.619651707265697     
  0.798178562264091       0.370549621286272      -0.668788201654050     
 -0.742358350057677       6.995933640496224E-002 -0.286191800426294     
   1.13134549967323      -0.916929187376520      -0.112108669668359     
  0.856412646624943       0.193613931131767      -7.132906626266930E-002
  -1.14446715189717        2.41774828464458      -0.107165451895581     
   2.81248815735231      -0.762401964294876       -2.14669874062950     
 -0.549348729965617      -0.720537675137177       5.640871638910119E-002
 -0.441515765694349      -0.943470087541621      -0.314986039528973     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   6.02979244477003       -32.9296894488936       -4.43077698023786     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -11.4511849612947        1.72848095472050       -17.8683317334857     
**************************************************
     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
--------------------------------------------------
  2.280466002729169E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.86317246900467       0.119650958117461       0.107224665871547     
 -1.754468447400475E-011   7.94625655493580      -3.348517774264400E-002
  1.698614816078801E-012  2.668858288591787E-012   7.90965933737940     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.07716856803430        5.41587919445078        4.43553149055528     
   4.99688439554992        5.62281816688591       0.380745625714975     
   1.06907252107242        1.61310884157039        4.19359308739579     
   5.05194751762540        1.94474058139007       0.215974602457250     
   5.21767572603894        1.48402471275468        4.03775370952653     
   1.29256172834240        1.63266707131880       0.508357414871821     
   4.82125796181038        5.44653647571713        4.40144589960148     
   1.14124278233851        5.54009485061920       0.330480817879866     
   7.12152232582298        3.59253815186417        2.31458369768250     
   3.08976735349933        3.50637997489504        6.29988185127525     
   3.01634001512140        3.58509471105095        2.38988815472809     
   6.98839995616860        3.65425879442365        6.44060205153020     
   7.05248980940002        7.56966704980899        2.32419756466544     
   3.03620450226863        7.47259032949607        6.18507023525458     
   3.09143474400130        7.57341701044337        2.28902296928330     
   6.99124190381261        7.56882607663036        6.33959170348822     
   6.94600095073786        3.81947099849026        4.48010767932252     
   2.95364732068697        3.72462608119250       0.476759248677835     
   3.62427324998739        3.13695613798532        4.34032946229703     
   7.26357269292871        3.37878305764497       0.400865859072272     
   1.17444426189328        3.21124540323919        2.53468708627445     
   5.20563979393485        3.91335322736439        6.46944981613165     
   5.10733373496133        3.80990567321270        1.99968861187288     
   1.17672393554452        3.40203695351588        6.19867556257421     
   2.89542391611287        7.55711119343110        4.13248655520111     
   7.05042208240906        7.91440294402506       0.264620270502484     
   6.98375896320940        7.31561329449849        4.23756234118966     
   2.96858366616574        7.11574624422124       0.209105376872013     
   4.95476600792450        7.34452191177867        2.30845519100053     
  0.977642853274910        7.69451385169927        6.23572399854125     
   1.02630047751173        7.67405071147082        2.02860093162380     
   5.01814041523851        7.56652027946227        5.94901975663537     
   2.75026062767098        5.51240606876113        2.69143256778463     
   7.27203672027028        5.60870603219182        6.69555583235424     
   3.11580569126433        1.66220402802161        2.19371760725467     
   6.58723387568223        1.65719731878022        6.16601586297492     
   7.14980135289095        1.48431550160036        2.56308138831035     
   2.82482251268885        1.59127754547410        6.79279926771839     
   3.10468144957235        5.54505106540084        6.00011099380601     
   7.32308961435433        5.60875624030813        2.21841070527038     
==================================================
     Total energy (eV)
--------------------------------------------------
  -275.262501499539     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.796508817622754       0.401104947121660      -0.224238530861725     
  5.848981899231364E-002  0.389278798781416       4.447583771640926E-003
  0.181642306325141       -1.14074863805661        1.47051538847538     
 -0.180386292285342      -0.958934184795114       0.426248271181829     
 -0.139112463825579      -0.444572546353266       0.864687227782894     
  -1.31813472222893      -0.590241366234063      -0.243316888617259     
   1.28596706720748       0.263182520579340       -1.07459077204260     
  0.375006923202787       5.963053904581585E-002  0.254979457563765     
  -1.29769295027766       0.982949800044804        1.64099557905260     
  0.601652017586644      -0.133962717267168       0.155592928879904     
   2.78544966581233       0.172248779224246       0.387852765798125     
   3.20122024685193       -1.14049624215103       -1.89497067781574     
 -0.734301068440798       -1.81830804411559      -0.584290695079315     
 -0.401924179985775        1.67981681983493       0.317823643454889     
  -2.14537747882770       -1.02219795551900       -1.49429121580591     
  -1.18871790462661       0.846760501736314       -1.53850038720702     
  4.807957277437456E-002 -1.727998966070632E-002  -1.04862931804624     
 -0.247420029537021       0.753070630760214       -1.35891771146484     
  -1.95991968897091        1.31836344263329       0.563154931041624     
  2.205496172209774E-002 -0.114565030714103       0.442487334084494     
 -0.919232131343931        1.15330230065503      -0.112690172499598     
  -3.70135039321108       0.117961773051910       0.651075172354816     
 -5.748205190629996E-002 -0.430632983320949       0.648604340077245     
 -0.429927795059763       0.275311543268886      -0.712636151998242     
 -0.165283696989800        1.05573691030735        2.32281401342532     
  -1.01270664062384      -0.119116731552931        1.84904047366090     
  0.331713299714487       5.397387426023311E-002  0.579230395475985     
  0.841980490880655       0.615183008353038       0.766894818223196     
   1.67419364887193       7.533497675525681E-002 -6.925437963798259E-002
   1.65666213668101      -0.237317323800583      -0.484722249979517     
   2.07286740549122      -0.394232880531948       0.378420137795615     
 -0.518343807684018      -0.553123039851121       0.708307452055179     
  0.684674173416569      -5.036282658386581E-002 -0.650604216692585     
 -0.616750879806958       0.465644167217170      -0.474652676665805     
   1.07419146837624       -1.73900832959323      -0.242186578943136     
  0.719644898490041       0.133573087025659      -0.287271833361799     
  -1.14365550128360        2.84967400593692       9.622734931142608E-002
   2.47677872964880       -1.14697543141909       -1.84545946736078     
 -0.766739894470465      -0.614638216807864       0.153830436088534     
 -0.350850996196597      -0.993705993720658      -0.343787281197267     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   21.3782361989711       -29.3892829454207       -2.95901767311089     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -11.6607061195032        3.08750981729910       -18.6285712676992     
**************************************************
     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
--------------------------------------------------
  2.306522119309703E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.89630646314561       0.118761647192480      -0.142984225888184     
 -1.718340231941757E-011   7.97723601544887      -7.526015369485698E-003
  1.805329175375513E-012  2.540132290321033E-012   7.77162616078252     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.503075646787071        4.87378383061407        4.65708777770617     
   4.74268717487272        4.81229765304077       0.784042712749684     
  0.621494544125276       0.891283162521312        4.22663367461697     
   4.56805269952348       0.816335036133418       0.529349780877292     
   4.73683855945540       0.946515321578626        4.44100109244540     
  0.947324032834832       0.565306890916708       0.573063201091433     
   4.81040784491800        4.90380812945085        4.31898573364928     
  0.819377648058690        4.64378253311059       0.570341078258778     
   6.54961619768273        2.86767620693471        2.41136268297097     
   2.70138863176962        2.70845283737826        6.36847274232509     
   2.52484926898398        2.80689206084325        2.44831916115012     
   6.68397746131316        2.62023802886309        6.40001406106764     
   6.69973461781426        6.79022477619385        2.36110412545842     
   2.77052058372587        6.68915285471814        6.27583022482642     
   2.68657914831778        6.76983393977240        2.54093504378517     
   6.72986338029597        6.71208810804461        6.24947560851734     
   7.10407369644855        2.89566065896896        4.35419459870866     
   3.00839962499399        3.18313739489895       0.373761671502613     
   2.55156732738926        2.52650931385486        4.37434916417490     
   6.28371756104168        2.81656211798293       0.569364757319942     
  0.538287503788939        2.85684513370654        2.04187525958004     
   4.62971623760781        2.97982860945489        6.15560432870507     
   4.64687297853919        2.93857375582713        3.00138080919632     
  0.781149478133071        2.36729707030952        6.63703541681006     
   3.03264221963890        7.02724239788351        4.40966441084131     
   7.25787565423892        6.81901943275694       0.394267509643695     
   6.42965410317468        6.89134143796686        4.28784657614440     
   2.50860613357627        6.48404549087187       0.595606995353045     
   4.76185005511847        6.95496767478956        2.04431250247919     
  0.780052058603701        7.02306696942736        6.18086932761475     
  0.719290136350752        6.76701938304907        3.15793495582929     
   4.74787534287458        6.71411443312893        6.61386286534714     
   2.71104619069694        4.82173044751144        2.57132662460387     
   7.04152358024308        4.48687634344894        6.46282303962643     
   2.65496598722905       0.768657568627146        2.21864547417343     
   6.55882588569966       0.678785284186560        6.27261026124795     
   6.57515449420809       0.885910191705196        2.47201065252727     
   2.90925433961128       0.702682718593083        6.37256375116111     
   2.71361366968128        4.69096049255439        5.88260345994450     
   6.59994787913968        4.85323444960442        2.33489035598143     
==================================================
     Total energy (eV)
--------------------------------------------------
  -275.805713714224     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.26982981131542      -0.761005355469379      -0.785274144667386     
 -0.732201442283737       0.254409521864517       -1.58662766921105     
  0.794450709996599      -0.231992187879416        1.39409609902639     
  0.556460934506533       0.123125121608421      -0.315579323119094     
 -0.352350492018375      -0.207712924697004      -7.906038766205800E-002
 -0.995904497231538       0.151120747433410      -0.928132047412672     
 -0.935022071709384      -0.218215529987115        1.04791757308403     
  0.147790412698897       0.470389558462137      -0.311526776982222     
  0.839126546664192      -0.915326140880072        1.27373589181971     
  0.217631600998674       0.435968014823706       -2.58417395792505     
   1.92447066590454       0.537567675658556       0.597166864686065     
 -0.172271858906363        1.01183698661578      -0.786547264005943     
  0.203420132570538        1.82192602157161      -0.139108519508248     
 -0.162977833445526       0.117698889452232        1.09459371722364     
  4.535675508070858E-002 -0.135019293757950      -0.301589981646352     
 -0.108879070021742       0.647568752665412        1.25438961268254     
  -1.10000383669976       3.321208379681948E-002  0.180943710376726     
 -0.657010251441478      -0.794690939000446        2.43554603658063     
 -0.856473326209628      -0.375906466471142       0.100263190626723     
 -0.820343568386180      -0.587392573932390       -1.21349401871150     
   1.47921145845236       -1.04251891580714       0.652029557679557     
   1.28594891798180      -0.561235442557614      -0.415986002109238     
 -0.125677418160677      -0.451284475177171       -1.53067483975764     
  0.242099676465877       1.937460016792719E-002  0.356852483260845     
  0.467875307132700      -0.325557870587756      -0.334044612913382     
 -0.973969259798479      -0.404832020145354        1.05156904528262     
 -0.528913379505842      -0.747633914182189       0.576126224433792     
 -0.191000304579660       0.299436106281011       -1.03223861704778     
 -0.567859624853783      -0.738493935535568       0.592829165413941     
  0.631959767256871      -0.896621010208458      -0.503538239252588     
  0.693176881407527      -0.457449308718892       -2.04887674375694     
 -4.780401074848601E-003 -0.869321398030853       3.922361618922261E-002
  3.056843637085949E-002  -1.02229254598411       0.466402050935609     
 -0.793376809690971        2.52176329841510      -0.300380662816714     
  7.749158489167850E-002   1.12489995621562       0.148617922322718     
 -0.566177844948688       0.796775714623186       4.085036757912840E-002
  0.127497485374506      -8.754042134022369E-002 -0.207790413954550     
  0.233150282296968       0.889104731257529        1.08196889562170     
 -0.838090940033264       0.599882744987423       0.539157777121634     
  0.217679812281783      -2.863712666372231E-002  0.483921123880444     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -25.8142293972183       -20.4491810230700        14.2945610414512     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.58722233898374        3.92820760787864        20.5809803952645     
**************************************************
     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
--------------------------------------------------
  2.306522119309703E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.88330734177857       0.127516948837774      -0.146027414325380     
 -1.719483225387719E-011   7.98411978554406       4.039176239943477E-003
  1.811344448404373E-012  2.535774902670381E-012   7.77918398080355     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.499864415720613        4.86703421257360        4.67281062399502     
   4.72677054178392        4.83228894134421       0.793771437106094     
  0.620472076230860       0.888801457789564        4.23025311596975     
   4.53953490103086       0.832737700566304       0.512859492966094     
   4.71020798768819       0.965814107367960        4.45503900996702     
  0.940964457154158       0.567633670624087       0.574014165801895     
   4.79355491689126        4.91337211443142        4.32447359797202     
  0.821858842359946        4.62155746227251       0.587611296166214     
   6.52274261792901        2.87728885313305        2.41670727313303     
   2.70790580899832        2.72407745436995        6.38264386244725     
   2.53905549635681        2.81269516239347        2.46037714186041     
   6.68751626416346        2.63218294289597        6.38922340431970     
   6.69336456126013        6.80056559303879        2.36334701718921     
   2.78031832399256        6.70606970414602        6.29593773611373     
   2.69232071284651        6.76580483298337        2.53937966066152     
   6.71199754417625        6.71472882361928        6.27515511399755     
   7.09490049476766        2.95713245881892        4.36879640380530     
   2.99862948493785        3.18143682181385       0.344943506913571     
   2.55287564445673        2.48430553341396        4.44151341952384     
   6.28250679741945        2.80476626827510       0.562931718659555     
  0.528126702647990        2.78695578715681        2.04732731499210     
   4.63026017983042        2.96003955769796        6.16514659109532     
   4.62112577926125        2.95290634607278        3.02671442324379     
  0.755299634280759        2.37214647838691        6.63833587136910     
   3.02064688452239        7.05536272817566        4.45046880022862     
   7.23450892399676        6.83313126282875       0.392540799748445     
   6.44199150281046        6.90982375829210        4.33453982799673     
   2.49132306239299        6.45891137577124       0.627967173493544     
   4.76526188656476        6.98932294714665        1.99486707379961     
  0.815593886396828        7.07400666548541        6.15879470526867     
  0.667928103242590        6.76181916218288        3.20738283472512     
   4.76930892163449        6.72743218470035        6.62099109886264     
   2.73330427340386        4.87997133832090        2.54904523374435     
   6.97313676278736        4.49032616256706        6.43504506031807     
   2.65690447552336       0.806880623581617        2.20618173800997     
   6.54588862087642       0.701840481540396        6.32898722783205     
   6.59528049645045       0.857941605418604        2.44384710289378     
   2.89885956022447       0.714555356052863        6.36866098983602     
   2.71795157319848        4.75872945332483        5.85596290582601     
   6.61631622572271        4.82136596261688        2.32737384208073     
==================================================
     Total energy (eV)
--------------------------------------------------
  -275.343148666139     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.33366655230395      -0.562464947998233      -0.732454015928564     
 -0.591532511252348       0.112096212543043       -1.61790619049274     
  0.746295736379677      -0.129370590561398        1.32101398348035     
  0.739081404806054       0.263509521683966      -0.349237032100624     
 -0.262269939858227      -0.335166274915905      -6.359416118144891E-002
  -1.05862019655589       0.170149113071906      -0.903701135581547     
 -0.765794031187330      -0.107894994485700        1.10651029008325     
 -0.149517557522213       0.328887745601656      -0.317516701517010     
   1.11565595625969       -1.44654217554577       0.978762633878365     
 -0.165705522274915       0.108782258994768       -3.25913021182107     
   1.51512031732241       0.446474067152779       0.914688104316091     
 -0.621735601261599       0.861094829763498      -0.462062314496117     
 -2.849089883049084E-002   1.59824236324914       0.187022441591920     
 -0.394966394740242       0.265805108528081       0.964947024938258     
 -8.641098911847954E-002   1.08986088071975       0.455072670610734     
  0.475483633341079        1.11632878004219        1.06085985171166     
  -1.19427791524328      -0.524530370227254      -0.127357253175456     
 -0.500210651562450      -0.367972938248941        3.42559040907241     
 -0.833082319571066      -1.559543914265816E-002 -0.939441048988704     
 -0.888208206238900      -0.431045616153639       -1.05157014606661     
   1.84097600862460      -0.688080334999465       0.600687414391486     
   1.23616412221681      -0.365258933131378      -0.486948197523538     
 -0.156024345160721      -0.451923765407321       -1.66642232941487     
  0.644103222927341       8.793669162673279E-002  0.418883834364239     
  0.543048382164275      -0.327529930318497      -0.918391244049438     
 -0.739352401873325      -0.611375198302611        1.12003348881536     
 -0.849156630672403      -0.768021878757049       3.077012823754986E-002
 -0.195556314033595       0.487064640576733       -1.81831197622079     
 -0.688113210338445      -0.984237099572150       0.896010622131844     
  9.434775867192542E-002  -1.16664891629576      -0.119556147186323     
   1.46502133140105      -0.522430639933327       -2.29288353057250     
 -0.370597671768852      -0.862797050928317       0.205812670157697     
  5.792393918690429E-003  -2.03241204261000       0.727300413355158     
 -0.445849881761635        3.08741271766073       6.039292242318991E-002
  0.100451361064980       0.565705785753797       0.290347368499077     
 -0.560904252958146       0.235217907088430      -0.111018228496263     
 -2.778535630114907E-002  0.286094042827907      -2.704098570456677E-002
  0.337449318984314       0.855941481542514        1.32436860117576     
 -0.712616919868850       4.065430413733393E-002  0.749543269129491     
  9.955276021316874E-002  0.696441878906775       0.433681738462883     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -22.2254922186391       -15.6245747785224        14.0948045710006     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.06804093855166        5.14806462099620        21.9800502865055     
**************************************************
     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
--------------------------------------------------
  2.306522119309703E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.87694268526439      -1.406033201371451E-003 -6.147325030724603E-002
 -1.710661998819882E-011   7.96410670287164      -0.159794084173233     
  2.126559032794244E-012  2.415345752105090E-012   7.86848442979289     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.40009036203341        5.47316993197014        7.61926075861364     
   6.30231051340940        5.58415635276203        3.86202196606225     
   2.50301423307001        1.55482710386101      -4.971352900374536E-002
   6.50600742560375        1.74534902979193        3.95203626875770     
   6.40311568327316        1.45672700839035      -5.771389628196057E-002
   2.39787593335722        1.32108918300024        3.70790808041282     
   6.13387246100002        5.14244645580754      -0.129039456408933     
   2.53324932389181        5.57705994258957        3.70572858484802     
  0.394646185213120        3.51599604736995        5.76314693329247     
   4.48140368212903        3.38692745801014        1.89683062216349     
   4.28431709100276        3.37005802597951        5.80261451349282     
  0.425964730405923        3.38010477564357        1.82138864489719     
  0.433651172996197        7.46601353818740        5.77427545907518     
   4.23991278287469        7.45080753010996        1.74179445367623     
   4.44435063437290        7.47948994201181        5.70411334581450     
  0.284600795801042        7.32067002474039        1.77684034067415     
  0.486230221624388        3.74967746105547        7.68248332903643     
   4.42044712568365        3.21334550305814        3.86385319809605     
   4.30979834030242        3.42092677296933      -9.653045499284663E-002
  0.398935225095978        3.57565759771229        3.84053871718548     
   2.30085702905705        3.17216084178453        5.58575157315400     
   6.34659907758804        3.47748880540463        1.64693501515361     
   6.38470739967901        3.83105602744180        5.93604317292526     
   2.40409847509820        3.42430785215292        2.04752144272199     
   4.89205703202051        7.29093604350465        7.65273768915697     
  0.755421886940280        7.40345363653960        3.81918005510716     
  7.700358756596198E-002   7.48337280319392        7.63966201425355     
   4.18149574978298        7.57808468298031        3.69218677430811     
   6.34927790612138        7.39108400018886        5.35499666309341     
   2.41820282458661        7.43385864044790        1.29487706739195     
   2.32984127478579        7.54623125254238        5.91642655748944     
   6.11521685807458        7.57618804038698        1.69423548351141     
   4.07997730252321        5.42528037205723        5.67032780310617     
  0.421933159977010        5.32278724281271        1.84660510309378     
   4.80448081782990        1.41062715940215        6.06452713820981     
  0.311300498038431        1.35084951039215        1.67054776727113     
  0.150303140855468        1.58241203964191        5.89214678964483     
   4.35645787618276        1.50580596359931        1.68444528588990     
   4.20874544688693        5.40361887135350        1.94053796408748     
  0.687375991350398        5.56152211682881        5.55635604307296     
==================================================
     Total energy (eV)
--------------------------------------------------
  -275.811205732636     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.182416191299723      -0.138772659530346       9.264910188855210E-002
  0.290867343648168      -0.604856955006070      -0.577937427487743     
 -0.525114967369175      -5.279996482659215E-002 -0.242695400322751     
 -0.743455632556036       -1.14759581291257      -0.486150676080162     
 -0.224130599988324      -0.329687235056957       0.257993872628179     
 -0.189662796290724       0.930600917945810       0.281306457569762     
  0.554405417968340        2.01681633548450       0.804639622328551     
  -1.09213481137647      -0.873007973945792       0.334259590423830     
   1.22200647885118       0.671909610336327       0.541314654782902     
  -3.39820154260891       0.910602710866215       9.246325622608956E-002
  0.962016112322487       0.742944559466054      -0.348162643766665     
  0.895764481257245       0.900660989777104       0.506614393358083     
 -0.745342164726084      -7.428218310611940E-003 -0.681578373067794     
   2.78607892546693      -0.474595893330609      -0.799188528886815     
 -0.816649794318956      -0.824916006540825       0.988547194825756     
  0.483984131775065       0.658157199850816      -0.764703992173437     
  0.515888177338561      -0.702341004402358       0.797768177210843     
  0.664905130454111       3.531360851934693E-003 -1.173828728908960E-003
 -0.590733995066636       0.553217653071733      -0.296412510699561     
 -0.909176730415237      -0.790989076339245       -1.07346628835149     
   1.14483747221847      -0.343106698370319       0.530006987198774     
  0.745299630532177      -0.280397383540357       0.458185009891831     
  -1.36749389345868      -0.914776269134557       -1.73286443423683     
  0.153913221482241      -0.590868839441699      -0.399745686541568     
  -1.72932934126832       9.680836954530004E-003  -1.32273986735683     
 -0.460053105129015       0.708626698848575       -1.59812215762303     
  0.182025074255956      -0.890360080576533       0.517018663714511     
 -0.427441369716628      -2.370499503331130E-002  0.503107261116291     
  0.447290222547010      -0.127541211473002      -0.272421055746981     
  -2.01596706148790       4.148414300554729E-002  0.523071143223699     
   1.81463427807712       0.915146828689736       0.549681047957539     
   2.59616761036848      -0.576065032530950        1.96690023318294     
  0.351025930007182      -3.670159148476545E-002 -0.116745828868523     
 -0.161538009525170        1.54376957475869       0.162428930258227     
  -1.28307999309546       0.775946105112341      -0.901418245953065     
  0.785740163289362       0.698108653464084        1.05336955197799     
  0.189406995035540      -0.691773924188391       0.151995349161405     
 -0.385818271616417       -1.18025444045510       0.102764417050518     
  0.742383382700178       0.470472087105084      -0.227636240251140     
 -0.282117206216421      -0.941339568790316       0.622019031460835     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -4.73106838465726       -38.8024126954090       -1.37759028496251     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.30078257909609        22.9978018784728        11.5300802243700     
**************************************************
     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
--------------------------------------------------
  2.306522119309703E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.88321793345300      -6.563184522599295E-003 -6.260810945321302E-002
 -1.709650628672431E-011   7.96157493862515      -0.149933160078072     
  2.124627180670666E-012  2.390526520972817E-012   7.87408207731932     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.40698725282557        5.46972414932199        7.62657888820025     
   6.30308605992999        5.58280084818349        3.86587663595281     
   2.50440120565638        1.56550830701035      -4.668501371723236E-002
   6.48932698491117        1.76280443680669        3.95558449582416     
   6.40901196731245        1.45221926548181      -4.370032862376122E-002
   2.42738030759441        1.33613141082483        3.72101909315651     
   6.13341276170807        5.14078750654137      -0.123176858479185     
   2.51423019322433        5.58882070153665        3.69398017716526     
  0.396674389493547        3.50472753113417        5.78245531290189     
   4.49894933432472        3.38520600989625        1.91183759581538     
   4.28920914812581        3.35837623741105        5.79744392470536     
  0.450109499676519        3.38501651065722        1.83841011330622     
  0.435403662431967        7.48299565161010        5.80205661470668     
   4.25779113756714        7.44738288166035        1.76118659699191     
   4.45767494402983        7.46125598285137        5.70629730331874     
  0.293163071362597        7.31488495067558        1.77970576247117     
  0.512600801823759        3.74288580434771        7.68684699865332     
   4.46963309320017        3.23218937110749        3.90791006502089     
   4.33902225440392        3.46000880782118      -7.608803688195945E-002
  0.431736072488168        3.58360736546275        3.83617493021870     
   2.30252874120558        3.15190819577152        5.60200122269150     
   6.36433973019602        3.45133549165992        1.66872202737216     
   6.34502727308885        3.82696955469654        5.92829943835794     
   2.38737652070316        3.43613020350027        2.07243334402663     
   4.85992275857486        7.25819617442538        7.67919107106723     
  0.758039423825204        7.39211145558190        3.80941606971794     
  7.813343758109216E-002   7.50318958435915        7.65196148407366     
   4.18944125126690        7.57972718052550        3.70404613555969     
   6.36852507378802        7.36805052105955        5.36917181659816     
   2.42332724618470        7.38990090835196        1.33853829399700     
   2.33403269307627        7.56072527455169        5.86952849925234     
   6.06406348256120        7.58040769935248        1.75986709678125     
   4.07379516011091        5.43613935396074        5.67638214852788     
  0.442944213865999        5.31867660409370        1.86238968704187     
   4.81819328629817        1.40635893275811        6.12750222648977     
  0.378255112101525        1.37360493516259        1.67672951813123     
  0.137396460857244        1.62496798746995        5.95218452657134     
   4.32391559543403        1.51296154089169        1.65326698805108     
   4.23179401658883        5.40586084225734        2.00029065157524     
  0.639865031359616        5.50395693001390        5.56286781666336     
==================================================
     Total energy (eV)
--------------------------------------------------
  -275.744206361349     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.128386305928304      -8.949161534700339E-002  4.742739025006854E-002
  0.380081986974873      -0.651367086737898      -0.537846592308747     
 -0.514470688810985      -0.158921932017499      -0.258809086758644     
 -0.392588449995935       -1.21933726412582      -0.324872822274771     
 -0.152134652875644      -0.274414507888913       0.463041289911378     
 -0.398680844834478       0.732155006589776       0.241490208236878     
  0.691236217278525        1.86570873882500       0.676324392354299     
  -1.12384772545564      -0.821498452729550       0.509812217240384     
  0.867854948167596        1.30456273208368       9.822675131855994E-002
  -3.50289656440517        1.07076120789575       0.107581437194574     
   1.11708642558603       0.988936299866741       0.650842102981695     
  0.598514990401815       0.859421704305885       0.365125502214779     
 -0.709055368317707      -0.674636620533184       -1.43842785309776     
   1.39672070620123      -0.577329451519241      -0.952767900361550     
 -0.807646036458546      -0.519457436909539        1.19517602383728     
  0.565029215481968       0.870862723670385      -0.530623825305133     
  0.374291792978579      -0.621994048341861       0.977311385722612     
  0.472929881622594      -0.169184475408530      -0.667041036761154     
 -0.792627011462894       0.453189171247707      -0.618769326557726     
  -1.03644646134215      -0.968607318317149      -0.608164270200965     
  0.971425183851514      -0.381482365920049       0.523784610824927     
  0.731894486054316      -0.243178303489312       0.380845015945974     
 -0.551472961550866      -0.923905316444025       -1.58805131460368     
  0.775674900477641      -0.557924707411661      -0.433655948070251     
  -1.49478387757531       2.640206762035089E-002  -1.38091910031530     
 -0.539120472763842       0.804547128847293       -1.15538498103500     
  0.165533125509270      -0.927643923819357       0.774318974283822     
 -0.393878830199764       0.106101291805712       0.678039908630618     
  0.147093180479972       7.708624237899468E-002 -0.135110011139306     
  -2.17265137566812       0.122168326044788       0.386568016340779     
   1.78258126049597       0.824565147689554       0.707495328420011     
   4.18016741366932      -0.298866187123526        1.73252268196561     
  0.209377472785782      -0.248556526619385      -0.226671155766320     
 -0.341330580055384        1.45502775961035       2.529330522816500E-002
  -1.40744162063057       0.612671285335586       -1.19070056218798     
  0.514991402643579       0.446179739505114       0.909111172445025     
  4.746405850483667E-002  -1.61133895739824      -5.359138600879124E-002
 -0.331804218633283       -1.22706370324508       0.302234170920198     
  0.860044772238224       0.295121906680754      -0.324943150074434     
 -6.692629003544087E-002  0.256686184437501       0.671365482650996     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.208988333118880       -38.0490592746445       -3.80243024832528     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.167817859464596        23.0627476559113        10.9123705839448     
**************************************************
     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
--------------------------------------------------
  2.306522119309703E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.85297570243864      -0.193434294908429       7.006072774638913E-002
 -1.579166702177106E-011   7.93791248620279      -0.168117453287745     
  4.912206833000618E-014  2.255346493348443E-012   7.93468790721560     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.52382569128051        5.94379084616031       0.503959605819009     
   6.21843050511514        5.86395793174199        4.50616389891416     
   2.26386620898127        1.76804076886783        1.15417049200246     
   6.34875184826095        1.86228352817640        4.51929054096871     
   6.31771813359014        2.04457439616216       0.610160570605333     
   2.45096705972013        1.78044306563045        4.53376261926639     
   6.24893265926839        6.05231243256902       0.529685646048720     
   2.71621710030001        5.94127191541471        4.62074367965865     
  0.435740284181910        4.04507946373065        6.56624663161279     
   4.31014838528713        3.92099909840633        2.65791596221387     
   4.37469794856473        3.82639990265661        6.62072788347145     
  0.457344341767014        4.03641652644765        2.60784408062519     
  0.433414538188871       0.175849353742107        6.64869089502624     
   4.38045466539219      -4.198965374939818E-002   2.63022786852582     
   4.39676352179990      -4.600747819562923E-002   6.69726315292298     
  0.314682806720310        7.92212071456085        2.67888473890835     
  0.403325278471136        3.78981886210113       0.639031928237865     
   4.39618717844570        4.06322026971168        4.62222040859464     
   4.36134087188316        3.73994848234324       0.601818429613199     
  0.784779495824691        4.08268814017627        4.67621937539832     
   2.46489646727264        3.91007965224020        6.94476202404888     
   6.35451404450947        3.50576158147235        2.70138874660614     
   6.35008224785560        4.06703067585439        6.62854993220030     
   2.31736143942999        4.44501480268713        2.58805070771409     
   3.98467797769786       0.101505503726980       0.663318328406328     
   7.76488374366503        7.69681421478453        4.67403460916921     
  0.511533191839192       0.131217386319517       0.718452165984265     
   4.38682387729130        7.73972984982801        4.54376774077695     
   6.24492925002289       6.824536202795481E-002   7.12551741215391     
   2.31207436304611        7.80421767307321        2.73972004352133     
   2.40042678985637        7.79937834050795        6.20764599599207     
   6.36912721016795       0.249986327427875        2.49335381928825     
   4.27162426352201        5.95898251003678        6.84013593112351     
   7.65848470693198        5.79249830598505        2.61345853452459     
   4.33477243696484        2.01673147522213        6.33577044564517     
  0.699230112797047        1.98913635641434        2.79619516322841     
  0.249334801500365        2.10448169960328        6.67495776038733     
   4.07715569419313        1.89770752602744        2.68100961259804     
   4.50177715299946        5.87216505109579        2.24382395167777     
  0.458771693522664        5.96652134892592        6.60401156093079     
==================================================
     Total energy (eV)
--------------------------------------------------
  -276.064078321964     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.08527360685925      -0.100844746245896       0.505219544611641     
  2.716161139272282E-002 -0.713640933036581       0.571873535899676     
  0.255486812161659        1.19456737541879       -2.60154308684689     
 -0.215732383411638       0.246809898786910       0.373385539754782     
 -9.663712867634294E-002  4.636955874647180E-002  0.600906174487095     
 -1.780765084485669E-002  0.503644554655234        1.24699999212839     
  0.794361329526693      -0.617294818551458       7.516370362469191E-003
  -1.30498061845896      -0.441808900599243      -3.878540748992639E-002
   1.23435462528854       0.188841200426265       0.727968549609695     
  0.605503559440651      -0.108241608823397       -1.59749338702395     
 -0.547405717003929        1.92612344850854       0.246558056364888     
  -1.21045691895232       0.213993807109730       0.129802434037970     
 -0.352347930245390       -2.10051174853547        1.32776454333568     
 -0.446125539235780      -0.704422535873673       0.509109358609119     
  -1.53492435387932        1.08467730727812       3.455570852245245E-003
  0.793868243032999      -9.024588608267475E-002  -2.24093146166863     
 -4.430613831894901E-002  0.502188728238366       0.617436113336185     
 -0.225499500413404       0.284843091096929      -0.368572491687798     
  0.540721276794882      -0.241947256188012        1.47464362184076     
 -0.589394333109615      -0.299537010344794      -0.689240556410913     
  -1.21616362807210       2.464715348513494E-002 -0.828978035205921     
 -0.832340886543245       0.101961907925422       0.415131311392890     
 -0.125052647796171      -0.257568659159951      -0.470627437976696     
   1.31680467743424      -0.406602458707831      -0.134192066178869     
  0.552070672522077      -1.298187011930472E-002  0.727914670936499     
  0.722063125621579       0.618626450264691      -0.176339556965617     
  0.387640770302152      -0.418847907539174      -5.142522489896208E-003
   1.31335034369891      -3.404268847898911E-002 -0.986907545096645     
  0.584981718405431      -0.395203047073998      -0.813206089304253     
  3.247596676186465E-002 -0.803255885198327       0.286389091618662     
 -0.554961346743974       0.927631445160528       6.531206783386675E-002
  -1.60768796297466      -0.119445312052697       0.127152120456362     
  0.766009153646765      -0.686926259200519      -0.964096518412005     
   1.08593263602905       0.268858461059392      -0.139965023186732     
  0.504117431624271       -2.07303145090898      -0.249040759487683     
 -0.534091210726357       0.372928964948983        1.16152378219215     
  0.227758963707508      -0.256121409670693      -0.990988990146510     
  0.416559945145984       0.785691779549379       0.991194931787324     
  0.220981870154842       0.657506271151402       0.942094585584657     
  0.155276035576705       0.938973816241029       0.236678907011175     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -6.40120909728339       -21.1557061213627       -21.2680519451464     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   19.6093666590450        20.0615592174989       -12.1412724173412     
**************************************************
     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
--------------------------------------------------
  2.330812619117966E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.86295339584537      -0.199436833467906       7.497629396464628E-002
 -1.577478261961804E-011   7.93096442841285      -0.172414892070787     
  4.618883895048690E-014  2.263130379039737E-012   7.93261647682426     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.51784980027846        5.93818280763987       0.532897412243172     
   6.22895037881673        5.84845666492295        4.49865197062437     
   2.27714854242501        1.76233903769941        1.18289309591801     
   6.38237043627309        1.86021279054209        4.51817527724798     
   6.33915480672816        2.03091623008675       0.592955577116823     
   2.43342049055279        1.77352327779536        4.54595612633360     
   6.26870178340083        6.04272266597034       0.533481378582418     
   2.72711767359386        5.92927510784435        4.62162391200325     
  0.431780994572566        4.04751133235519        6.55712966217799     
   4.31120480305804        3.93991230861666        2.62945630168083     
   4.37593263198745        3.85931653319016        6.63489738139906     
  0.439228726554211        4.05527119610764        2.62385252115134     
  0.443442154387006       0.181623931859117        6.64774253295455     
   4.38986030777464      -6.162671005593331E-002   2.63594579429146     
   4.40535917290101      -5.334540807006271E-002   6.68321604723447     
  0.308251533427120        7.91236336051321        2.66838153584993     
  0.426378037276036        3.81858734629270       0.656611022356809     
   4.40635654045609        4.04120843565271        4.61757876854194     
   4.36210708326358        3.71475043927590       0.595052884843625     
  0.774634811621586        4.04614508238660        4.61232657397404     
   2.44087466763450        3.89954351991444        6.93222562007988     
   6.37924361687947        3.52645076145900        2.67644338961010     
   6.39038647924856        4.07490270940022        6.57822638567905     
   2.27553565872465        4.43378120802597        2.59922518208192     
   3.99725893589883       0.112362746883951       0.709749271096698     
   7.73951592622425        7.69001704556488        4.69750129780085     
  0.528140847977119       8.834740512582759E-002  0.712530412866350     
   4.34092361921771        7.75370004451943        4.55085654401437     
   6.26502665785833       6.763268916314595E-004   7.11458135657940     
   2.28360082379308        7.78997744434632        2.69761280560141     
   2.34970089134304        7.77073672190411        6.25951979220395     
   6.39922320666108       0.258775412337530        2.45272398000020     
   4.29409329836969        5.94558183852791        6.83985743034310     
   7.64579408198015        5.77624426387110        2.57347420662464     
   4.33778265084548        1.94496288829314        6.33551873098803     
  0.686503916757548        2.03169381050599        2.79191009299900     
  0.203661197845147        2.10192180258125        6.63899160904597     
   4.05803027534241        1.92073367548946        2.69756450256710     
   4.51016386776081        5.88745108886693        2.22634365980211     
  0.468397118454500        5.96509614816567        6.64076227893092     
==================================================
     Total energy (eV)
--------------------------------------------------
  -275.977066534699     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.06338889876027      -6.280554097283140E-003  0.186307657369783     
 -4.922527214626983E-002 -0.717177636818328       0.617682730595060     
  0.155042505480722        1.18897915380980       -2.78899715864487     
 -0.488789917079570       0.407387207113217       0.369084614741622     
 -0.208571939289302      -9.871334038402214E-003  0.537464558552709     
  0.188107336394288       0.574146505964990        1.21875565083651     
  0.796353645259628      -0.627973713215300      -0.153741253463348     
  -1.35784698963142      -0.511619350309316       5.510761417041166E-002
   1.63400800113254       0.255604861802145       0.663270649996499     
  0.633509218894521      -0.523523218672334       -1.05877638701279     
 -0.533674675075322       0.299507711663490      -0.460565156869075     
  -1.21744469137053       1.400971647425279E-002 -0.302628878954734     
 -0.823089683039103       -2.26147294504847        1.63190398833008     
 -0.471533283066291       0.259414061079171       0.569657610224620     
  -1.60063413039544        1.44735968745739       0.831300028400902     
  0.735229297888013       8.574452032240282E-002  -1.97160919547395     
 -0.223298968874502       0.315592319310974      -1.732437253105308E-002
 -0.264398522502405       0.403664241966993      -0.373187687484713     
  0.545595749217867      -0.158353257575446        1.60412729368250     
 -0.692261543069170      -4.034801148835427E-002  0.518382709991609     
 -0.748640583428280       1.529018674571493E-002 -0.960487369875782     
  -1.17939086725076      -2.908798433245932E-002  0.437590021938215     
 -0.871846728473348      -0.298295324468334      -0.346342896862486     
   1.92613993809003      -0.146438758823640      -0.275582901631736     
  0.684636269033153      -0.196911860996873      -0.344250729834011     
  0.855381509709871       0.527722817129964      -0.860923192124126     
  0.373384661629052      -0.155643415073784       9.184222752778283E-002
   1.35894976159773      -0.282241160233325       -1.05551762104900     
  0.523784140510070      -0.123249624956898      -0.692785060718639     
  0.378132996020223      -0.799940277058510       0.557875882575675     
  0.148193475970887       0.826567562611811      -0.255375365122785     
  -2.01003104695131      -0.150969085842490       0.383582638996240     
  0.474542103878682      -0.966783817815120      -0.842733606799411     
   1.10376478589723       0.327063464174137       0.204385194787849     
  0.561931234358529      -0.251688203322512       2.464889390551314E-002
 -0.539021729832777      -6.453089981059932E-003   1.13060428069956     
  0.337270985615077      -0.215165987711501      -0.907692864871955     
  0.621912407758513       0.356976956827579        1.04060722568832     
  0.125898352176024       0.378786504657244        1.00246885669828     
  0.178859364121393       0.799075196741791      -1.232375790912254E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -5.20738080189802       -27.7952588252648       -23.4682703413132     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   20.3459761869818        16.2426822994736       -9.98417564179346     
**************************************************
     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
--------------------------------------------------
  2.330812619117966E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.87069866746682      -0.203954688223975       8.044245507468401E-002
 -1.575246445814874E-011   7.92339693717882      -0.176637249216741     
  4.898746431818167E-014  2.261768074052615E-012   7.93000781618670     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.50886156347403        5.93313239669897       0.562112379038195     
   6.23717617912185        5.83040676676564        4.49162223903702     
   2.28945747515501        1.75951774260697        1.20480493951938     
   6.41348317653426        1.86100220770721        4.51642577540983     
   6.35785231287946        2.01853940169846       0.577626192576896     
   2.41430364244945        1.76840143979013        4.56068944092542     
   6.28976341559140        6.03099758842832       0.536628277934140     
   2.73358844240415        5.91759844479781        4.62310431235466     
  0.433774043511261        4.04967402359159        6.54689533394203     
   4.31198200499279        3.95734078504230        2.59933005541848     
   4.37533734201840        3.89461763507649        6.64766006554482     
  0.418384223171965        4.07381463414089        2.63764224554987     
  0.449425570081545       0.181213937986504        6.65064068793894     
   4.39680337103905      -7.785223464798942E-002   2.64335919269388     
   4.40875853342770      -5.743309387246889E-002   6.67120228054452     
  0.302650328061343        7.90329629430393        2.65566546419953     
  0.449809503704787        3.85207928072496       0.676734242776609     
   4.41585629563402        4.02148646899310        4.61235420017068     
   4.37234037312315        3.68736800353744       0.607488638198566     
  0.750860026436170        4.00569173285430        4.55101874174875     
   2.40617697822218        3.89022162125475        6.90288325863508     
   6.38712988960139        3.55197406543701        2.65831564860837     
   6.41351359128755        4.07478765024089        6.52203318488324     
   2.25989383815209        4.42162318775431        2.60470605956285     
   4.01741725159815       0.123675536476049       0.754574873238936     
   7.72839500087501        7.69407499695760        4.71052174247558     
  0.551042552581888       4.424617707534882E-002  0.710373754179984     
   4.31182538774579        7.76662173110659        4.54423307961606     
   6.29414394383414      -6.559563561381733E-002   7.09830525196718     
   2.26037869392347        7.76392698537143        2.66439600875283     
   2.30381153260451        7.75515369125986        6.31005925499487     
   6.39460673473146       0.261335572267553        2.41617164067691     
   4.32386318061094        5.92423505863549        6.82959697759033     
   7.64708116244543        5.75926386225802        2.54135827062465     
   4.34761335374605        1.87349999699842        6.33515000751108     
  0.662508014189595        2.06690973980008        2.80562865297280     
  0.166067912228684        2.09579050766976        6.58800662238215     
   4.04770093339146        1.95459567674294        2.72897971151978     
   4.51907315989321        5.90484263163335        2.22055274651989     
  0.479007368303225        5.97939022665678        6.67366033448494     
==================================================
     Total energy (eV)
--------------------------------------------------
  -275.781304938057     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.05014392335456       4.275087761679316E-002 -7.817254127859433E-002
 -7.889520678364621E-002 -0.663655676408625       0.677291064689282     
  9.553163182894604E-003   1.20769723196431       -2.69575221273456     
 -0.727818403292373       0.551377363844994       0.349867796612100     
 -0.275662907512882      -4.006311916462281E-002  0.489114233992423     
  0.324800128508087       0.642386979099852        1.13680832883972     
  0.768169121583124      -0.657873573483210      -0.270237272283238     
  -1.35361660514914      -0.561378229125160       9.331594018009837E-002
   1.68486186064339       0.416710674572660       0.663376511020006     
  0.606927639821487      -0.833811629898537      -0.412342270846709     
 -0.463146803134982      -0.679870620272471      -0.877403424748218     
 -0.987511998430869      -0.160300129015867      -0.859945515529619     
  -1.45350692082826       -2.23377016266445        1.64354927567281     
 -0.550400752905757        1.16795039065324       0.730223646277401     
  -1.34752633954790        1.30832180322804        1.32367076565376     
  0.445211533973049       0.269214902122113       -1.93501101049947     
 -0.381450712528332       0.110636217505255      -0.553405191740713     
 -0.322814403175705       0.557357436138396      -0.284158386930186     
  0.421300379815749      -3.616344688975822E-002   1.25014126395089     
 -0.708985794192572       0.272547580731077        1.67124048578402     
 -0.214481812983944      -5.177298170520735E-003 -0.959401387832369     
  -1.52318467374506      -0.166395922501578       0.402493320933589     
  -1.13388990680239      -0.307990967074959      -0.182171727442874     
   2.32162169851391       5.107493107714069E-002 -0.366071044928166     
  0.717038321881449      -0.310805112802155       -1.11808178075354     
  0.944379736232819       0.321094672274533       -1.26068698745046     
  0.322648216790766       0.122833715933545       0.302905323261214     
   1.28913593060935      -0.565200704577723       -1.05582890441012     
  0.164379411464836       0.161428190096849      -0.585269531113121     
  0.616995085176385      -0.739149998766318       0.787462829438102     
   1.12928438875580       0.751362304358095      -0.545427293234085     
  -1.78582430440402      -0.257394972769764       0.633773451620378     
  0.125293042173434      -0.793115752723788      -0.665947056919533     
   1.09663106579485       0.574313701551817       0.516406886847303     
  0.496721049410823       0.822310100210141       0.214205171935031     
 -0.386126638223385      -0.513142913721270       0.868868342524969     
  0.433498001132941      -0.204464589044835      -0.688591580671386     
  0.623385246260852      -7.415237231685470E-002  0.936910757016470     
  9.575466926520670E-002 -1.936210548765841E-002  0.934090244396050     
  0.108177935907687       0.474431224429143      -0.227766814024555     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -5.54590928380154       -26.8734504794880       -21.3156681327013     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   20.4374331559211        13.4282707751675       -9.31620569339846     
**************************************************
     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
--------------------------------------------------
  2.330812619117966E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.87747280273803      -0.207896803394156       8.398368231032002E-002
 -1.576824149491315E-011   7.91483883845265      -0.182158006889044     
  4.420635374811346E-014  2.263728917544451E-012   7.92729013762515     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.49904780241966        5.92726964969837       0.589666954717647     
   6.24517721040219        5.80968234416174        4.48474020238540     
   2.29940089353452        1.75981820793687        1.21939748651901     
   6.44147263598026        1.86275928828098        4.51445709519510     
   6.37501592462046        2.00730901783344       0.562862894300751     
   2.39517373193565        1.76503378738660        4.57604460972947     
   6.31236085508915        6.01826136631728       0.536147101792617     
   2.73685695869581        5.90339681085550        4.62359878817946     
  0.440731621830945        4.05124966581805        6.53667010256973     
   4.31412113807551        3.97246719040372        2.56853996674490     
   4.37391281650663        3.92846741082688        6.65673148207925     
  0.394587638236159        4.09155962058511        2.64845353895779     
  0.453563311553665       0.174047943428481        6.65817214915631     
   4.40204933543054      -9.226974554263294E-002   2.65182396362136     
   4.40895681927465      -5.819246302612922E-002   6.66151104669869     
  0.297472468680269        7.89501682362264        2.63613276527076     
  0.470372837099269        3.89183512504306       0.691019964700108     
   4.42304353026921        4.00848029144377        4.60156220608645     
   4.39297667684859        3.65863218123508       0.631695244107826     
  0.714648225932518        3.96729175324799        4.51044237800139     
   2.37284378111846        3.87861899387998        6.85412712476757     
   6.36918108043600        3.57889418026492        2.64527322236811     
   6.41537994439818        4.06813633406214        6.46031572869811     
   2.27624562108514        4.41224004334216        2.60564410839346     
   4.04841972291772       0.136973344367144       0.785307625342936     
   7.73385794920008        7.70114722937266        4.70399433960196     
  0.576240042190446       2.458054493672597E-003  0.715768112338563     
   4.29776092859347        7.77192291455243        4.51795374743021     
   6.32349133336747      -0.127864596087355        7.07079527252144     
   2.24912497192111        7.72417969123723        2.63800477307106     
   2.27263725797255        7.74731755167954        6.35126317528873     
   6.35754234518297       0.255643549981149        2.38969788056552     
   4.35424989381291        5.89496629380514        6.80537812565089     
   7.66412098620227        5.74516692965844        2.51531636790617     
   4.35973679738123        1.81679930009184        6.33990286761339     
  0.631708851839086        2.09516174691950        2.83365458602733     
  0.133172982929508        2.08752579136329        6.52822300311388     
   4.04727395364776        1.99060898502367        2.77350142491783     
   4.53078498932443        5.91879819787629        2.22394527903095     
  0.488397285219891        6.00216765387449        6.69780088076247     
==================================================
     Total energy (eV)
--------------------------------------------------
  -275.693505599767     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.05195115391897       7.712644856798276E-002 -0.235852466880684     
 -4.660019476271010E-002 -0.556864220976802       0.696752596510325     
 -0.105258112461338        1.19931500066255       -2.34790934884144     
 -0.916799724392790       0.653338474975427       0.274983995213807     
 -0.296280993500010      -5.392030900209942E-002  0.481910801485509     
  0.377492475859890       0.681550292652154       0.988607386893180     
  0.717587451761708      -0.698559100917506      -0.292139485671387     
  -1.32941449122244      -0.575996499569892       6.470025348419492E-002
   1.16457276751333       0.603913848409073       0.609856504825433     
  0.515913772772715       -1.01774131318982       0.421056368787615     
 -0.323352347861035       -1.46563104342747       -1.14362077388910     
 -0.467045693184488      -0.364714300511606       -1.45007733709474     
  -2.00779179462565       -2.07474073957196        1.31448815425254     
 -0.681831649911495        1.93482274891794       0.744618853300642     
  -1.03442687399261       0.760911094482393        1.44007810823612     
  0.250708142273674       0.443564523320916       -1.91358603329464     
 -0.455659380047450      -5.557162746890471E-002 -0.761716318130792     
 -0.412137061061954       0.662127578284257      -2.637092904133478E-002
  0.213595981681374       9.010673664138599E-002  0.415886603234711     
 -0.611953747295267       0.580648099939084        2.36329700925195     
  0.340312720226758      -8.155312886988668E-004 -0.808590875748500     
  -1.67968738834201      -0.231458841773579       0.339589043819513     
 -0.948955205890205      -0.287213231709255       8.311155805590005E-002
   2.37501622308460       0.102850942667982      -0.405955254282262     
  0.601564859012796      -0.322454576907889       -1.43614643310887     
  0.985860971783329       5.598151119837615E-002  -1.36230078055905     
  0.193484973385529       0.412739888648986       0.519390027121880     
   1.13183965276654      -0.741414640431385      -0.885464479267919     
 -8.174710244769716E-002  0.410143001681549      -0.452494658717518     
  0.513386313206466      -0.615288001864068       0.945882489749126     
   1.94915638880520       0.728636276776568      -0.774150858296366     
 -0.935628540854191      -0.368339343394510       0.783618866924036     
 -0.171063177211028      -0.105034905379223      -0.442090824794398     
  0.855482872295055        1.04122373525174       0.760918258895591     
  0.401292660784578        1.36752856365696       0.316275681873251     
 -0.110278412847761       -1.17643873349894       0.439008913649834     
  0.535553053713732       3.733110881159819E-002 -0.358728146606869     
  0.427523832960347      -0.407912704105783       0.701570072858657     
  0.109257615446707      -0.522245510159880       0.787123367138764     
  9.297166021561767E-003 -0.198794132787109      -0.397803995579115     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -8.48149277001029       -18.7115069564870       -18.8024750615121     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   19.7825532825668        11.8381443235668       -9.02097518626852     
**************************************************
     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
--------------------------------------------------
  2.330812619117966E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.88325267132168      -0.212878828492362       8.984271202439983E-002
 -1.574156953303679E-011   7.90406864870587      -0.186020368212065     
  4.202168168804359E-014  2.263329023468179E-012   7.92417291655416     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.48683116273501        5.92088356617708       0.619770219283890     
   6.25205765775442        5.78509991951556        4.48408437067574     
   2.30931405320335        1.76404188810047        1.22708335726584     
   6.46509188544428        1.86185474499945        4.51595209654343     
   6.38946278787296        1.99332197576770       0.554095402362099     
   2.37808515330261        1.76106495972455        4.59396779509980     
   6.33745025082555        6.00245116465813       0.537129986095849     
   2.73744103302447        5.88539939282928        4.62737463038892     
  0.450363734084651        4.05234289402947        6.53043388936457     
   4.31721735917741        3.98290146288878        2.54227350264008     
   4.37126567639330        3.95820712626683        6.66422987742349     
  0.369793332630204        4.10771251117302        2.65674696492946     
  0.452909432427495       0.160398386938180        6.66862365370612     
   4.40444282105688      -0.102020301163056        2.66491273927743     
   4.40655360062115      -5.623632730258280E-002   6.65608904792261     
  0.290400580997986        7.88666435353304        2.61229377507561     
  0.487256043733489        3.93135074263136       0.698617157931063     
   4.42241427665974        4.00100457286490        4.59688593935635     
   4.41560787047961        3.63200552479026       0.659907896092937     
  0.672246937445744        3.93776926476277        4.50541755767800     
   2.35221520208976        3.86298261503987        6.79558969465818     
   6.32998018281561        3.60001226866358        2.63674451216125     
   6.39588736354034        4.05430380134668        6.40300473422251     
   2.31819255507768        4.40433822245794        2.60076545857345     
   4.08937853957127       0.146859584166847       0.795598940684032     
   7.75277872314209      -0.196886229831296        4.86950201376913     
  0.600064278914775        7.86959178062285       0.545493300752782     
   4.29802337170074        7.76085336149868        4.48227412533442     
   6.34732116825914        7.71788240452072        6.84744967640473     
   2.24490118607269        7.67082688322851        2.62744937338751     
   2.27425141834121        7.74888989116887        6.38435570432421     
   6.30585064364348       0.242660960746471        2.37460745778167     
   4.38455571334417        5.85933501115638        6.77660239251698     
   7.69694277418318        5.74038254211030        2.50296460841455     
   4.37608460161404        1.78260912617322        6.35080176654105     
  0.598407078878719        2.10519939505172        2.87200291314853     
  0.106091456091940        2.08019488913229        6.46523034376540     
   4.05559061612280        2.01751811704135        2.82895164674726     
   4.54434430956228        5.92231279985374        2.23875888165813     
  0.499807441501561        6.02091319989273        6.71862714158140     
==================================================
     Total energy (eV)
--------------------------------------------------
  -275.752592605204     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.00720163682871       0.172904206105183      -0.376372889724843     
  1.091575063454775E-002 -0.388636972740943       0.704570524682749     
 -0.112835773351141        1.05851496749598       -1.94042634736945     
  -1.13176647408999       0.714073548139949       0.237667325028756     
 -0.317440000025833      -5.518330213065269E-002  0.442921517351652     
  0.387002556469517       0.667204244266408       0.888158475894441     
  0.599259784264287      -0.713706454827458      -0.269764781077689     
  -1.33825429046636      -0.511598289305931       1.896572270714693E-002
  0.252022505873637       0.643912517182448       0.489226754414074     
  0.435644221165529       -1.24350521355327        1.48084640997702     
 -0.219742470957840       -2.41932279441678       -1.40405558251494     
  0.144060528773942      -0.673127558243575       -1.65229882465829     
  -2.07899840814135       -1.84253548202712       0.764101798768757     
 -0.994034735167505        2.42356400373039       0.531906749806350     
 -0.764704738616875       0.150233728288668        1.33765306319550     
  8.611083752335000E-002  0.473023422972965       -1.68986130978905     
 -0.498903098690727      -0.257322161354470      -0.844611249868056     
 -0.482684777375457       0.764254925691861       6.055380421097143E-002
  2.230943456559078E-002  0.181104127314299      -0.453255943711878     
 -0.418533871205227       0.849167667847938        2.31946884182408     
  0.782828182059762       1.920492378248389E-003 -0.552794213641082     
  -1.08715445584310      -0.215622196512638       0.226955400649077     
 -0.400064667977453      -0.270478353064874       0.398658327228618     
   1.54965234019148      -3.760225190602456E-002 -0.250829749804059     
  0.343414377661346      -0.277476419999513       -1.42773110807490     
   1.02357359440586      -0.198677236339142       -1.14596499820906     
  2.452338723344676E-002  0.708531267746030       0.586642087581713     
  0.979141609046810      -0.778569829800304      -0.359999009871722     
 -0.263142547582651       0.582433524812017      -0.301321062411351     
  0.610306290096588      -0.348014824806696       0.912238545504730     
   2.14991551269117       0.759502263231701      -0.880560601841487     
 -3.943390569158388E-002 -0.314322304408484       0.780260350543650     
 -0.401989797536179       0.807558533877689      -0.154656882084326     
  0.622644541246021        1.43033874570985       0.892617138655642     
  0.340146688098296        1.75884152018840       0.308286612532727     
  0.121226356935460       -1.59075159865047      -0.113221951156008     
  0.728880042282661       0.146988025298621       8.783297367662882E-002
  0.188713609573431      -0.635125503658459       0.324990098844710     
  0.200738812110528      -0.847119242086418       0.534678200602635     
 -4.129241527261558E-002 -0.676762844486925      -0.506127235348445     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -12.1307941823694       -11.5768260072717       -15.8285208036855     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   18.0267062350589        9.77651188735730       -8.95739207894734     
**************************************************
     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
--------------------------------------------------
  2.330812619117966E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.83586061347357       4.211152262702107E-002 -0.177254133690323     
 -1.579496835282453E-011   8.04252338959540       0.255941231913777     
  6.388058396742418E-013  1.771371757622660E-012   7.73049221707347     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.46900742890015        6.41110806097725       0.919181252400489     
   6.35897327446829        6.51736186597656        4.45602225437802     
   2.36338380680482        2.47017894243766       0.796974036960237     
   6.25717394801349        2.36134986932362        4.47090018219342     
   6.42758829916226        2.39247231585634       0.551229831500981     
   2.32403064056830        2.36752618979977        4.71961564170627     
   6.17676277472811        6.54763496985150       0.691104044841220     
   2.34443902764730        6.23770071562988        4.57450490192489     
  0.501992244581287        4.33544224612254        6.59194136928030     
   4.42468850756171        4.30594931272612        2.74368272070690     
   4.27635429128197        4.37519242531535        6.60495351221805     
  0.468474650161154        4.37660661647192        2.77100144862475     
  0.444404737895147       0.336263163484719        6.37791299255185     
   4.39634529690885       0.351249634929729        2.56239177385635     
   4.34560000528627       0.253439754393949        6.40912954920225     
  0.546027502181435       0.269717926456058        2.52831702660674     
  0.395559921011162        4.27949328716288       0.907250634594690     
   4.18545613248815        3.90121767071964        4.72103377690726     
   4.66951088640725        4.60915867094450       0.795356750871612     
  0.716620539156635        4.25081631828661        4.65965451748188     
   2.42226378296519        4.80147446705800        6.80065979807546     
   6.34431289799153        4.56246978738429        2.90762652732986     
   6.34500458825065        4.41292146482044        6.32003001099056     
   2.36555487268006        4.23946529493079        2.64262428366040     
   4.31951296215752        7.93150284809282       0.811614497879443     
  0.267314415728323       0.254220211073279        4.53471051152783     
  0.842976557565393       0.275829506063539       0.632814179339718     
   4.49338290286278       0.786656631062327        4.53148417659684     
   6.28760408373527       0.684867977823789        6.61607144883829     
   2.47694325953248       0.589952463240996        2.72901619379227     
   2.40549167043446       2.248868139855530E-002   6.18007125242611     
   6.35113896942243       0.382037831976419        2.22996980072846     
   4.80211942376674        6.32157585603276        6.36983273078411     
  0.408831476684896        6.34920784026151        2.72487940477411     
   3.70855611660311        2.27787294532647        6.81941256708285     
  0.241081616253515        2.31321498809702        2.73653328231405     
  0.375934732227231        2.27359961794205        6.80316382322464     
   4.54622907459672        2.44685442304341        2.24301892415757     
   4.21102729750720        6.38789059752956        3.10354218027289     
  9.042420809391520E-002   6.27870531415371        6.69122961559644     
==================================================
     Total energy (eV)
--------------------------------------------------
  -276.334790239569     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.608450752988887      -0.366988741071574      -7.616843606883184E-002
 -4.464043571452831E-002 -0.536080762841437       0.735075866603270     
  -1.06160162559151      -0.253478304055176        1.51204524083615     
  0.691862362406277       0.595847860342712      -2.166440442244194E-003
 -0.444754673667848       0.589265270000086       0.674053722839810     
  0.144831760873203      -0.931851065099597      -0.476853213371967     
   1.87852309792727       -1.07666304379910      -5.680694769050889E-002
  5.714268019427729E-002  0.353910937528383       0.823042611055540     
  -2.01726888572562       0.692080793565241        1.24578166552740     
 -0.624912668536536       0.722788288862406      -0.132737338903249     
   2.38882279619298      -0.792759007280118      -3.829995985922099E-002
  -1.16042482469985       -1.16179641792599      -0.272204707152851     
  0.138940054774640       -1.41154026869621        2.79913897544549     
  0.131443892034462        1.09142581209780      -0.411845035380930     
 -0.729349456970989        1.21941554619233      -0.580712654435892     
  -1.30771572062224        1.36741851555440       0.869923333835071     
 -0.327571658902292       0.176614523458490       -1.73285579570184     
 -6.405483577327305E-002  0.685335251102718      -0.409622147637272     
 -0.622230682002204       0.164992179038539      -0.466561589939464     
 -0.137115675842460       0.203543420719210        1.16872778711142     
  -1.06092474066225      -0.511311191416480      -0.160953808414023     
 -0.385598490648729      -8.813888901171049E-002  7.363529514431527E-002
  0.480939868983659       -1.67448535173439      -0.241738691916070     
   1.95727397665562       0.103663890135581      -0.169853534150463     
 -0.900179634530472       0.621945015823836       0.811306058835105     
 -0.246485343558702       0.308984976187602       -1.06164428453925     
 -0.147872416459997       3.633268758051606E-002 -0.572809517808681     
 -3.909690515909071E-005 -0.792741256439982      -0.357786213459691     
  6.005988934654181E-002 -0.624054086345785      -0.698036692038766     
  0.557926467755779      -0.381199076914997       0.201805905851674     
 -0.116901034816643      -0.417090673278249      -0.281374609212859     
 -0.663772057529509      -0.614623637095520       0.230397686472390     
 -0.899400169021063        1.01912946562820      -0.390506502271347     
  0.649418223602276       0.470158380308337       0.335929298524496     
   2.04699225362723       0.233807619787377       -1.37616453439349     
  0.374057824145090      -0.235737226471405       2.400810463947881E-002
   1.28607236864417       0.803372283433315       -1.37739496540020     
 -0.174303153209496      -0.988845655897377       0.247999579330205     
  0.251737380374390      -0.200638096079807      -0.207790102920514     
  0.648114465913799        1.60016802041302      -0.195682122901314     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   11.1030366012793       -46.9294244016130        17.5192964181991     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.67816170566635       -15.6091243791538        4.87099467786298     
**************************************************
     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
--------------------------------------------------
  2.366392758806320E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.84509906491670       3.487356661000532E-002 -0.183462307186230     
 -1.579959443333535E-011   8.04491937215296       0.251515518423322     
  6.390097507632982E-013  1.766887787319251E-012   7.72786393008070     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.48516163581520        6.42254413306776       0.903124663110530     
   6.35997037480276        6.53249087801730        4.45059453084559     
   2.36868510451836        2.46492948121387       0.766508209353815     
   6.27484516743307        2.34304867631245        4.47073092607795     
   6.42240936250969        2.38124305052684       0.542950947468735     
   2.33582523091453        2.36922176512756        4.71810239132277     
   6.18486664854544        6.52966149183204       0.698848185538714     
   2.33185087276119        6.22950832537132        4.54674128414964     
  0.489656238934643        4.31576587623206        6.59096522202966     
   4.42716403997983        4.30102832784564        2.72801033918492     
   4.26403911395250        4.38450727917981        6.60020058142125     
  0.473533460719655        4.38017471438124        2.79933418850557     
  0.455970482542927       0.359956339933616        6.37768435273505     
   4.41331345228880       0.359053891718144        2.56689584054243     
   4.34619217084049       0.255219879904986        6.40975644042206     
  0.544913992194273       0.301236698202970        2.53341842067043     
  0.413523785492976        4.25119714503577       0.868229013251149     
   4.16051401728627        3.95989033533320        4.68567095780889     
   4.66877808041405        4.56124793452740       0.761362583064339     
  0.752159914581195        4.23547596361408        4.66975936390828     
   2.43783942451487        4.85730877537789        6.78608242913183     
   6.36878421696979        4.60105328802683        2.87102292714643     
   6.35984843792158        4.37916456392668        6.29067571512086     
   2.38206647738798        4.27090735084354        2.66098252570280     
   4.36925069792569        7.92088283451134       0.793831592488901     
  0.290159021818432       0.279326884552415        4.55648720284123     
  0.837729535284022       0.234579126364519       0.610189968357950     
   4.46747656324080       0.706701833038550        4.50670457234416     
   6.32345316275355       0.673451382245505        6.56404420422160     
   2.48898595859670       0.626263826792252        2.74326205829295     
   2.37412841432267       7.750714766459608E-002   6.20523688455673     
   6.33052899240502       0.352780427670402        2.19186318389896     
   4.78023993968655        6.30383657882134        6.34943656142060     
  0.463564685981269        6.37288124893250        2.74708389655080     
   3.70997005433984        2.30480006713438        6.85311941268073     
  0.221769454463406        2.31778243609309        2.71603998487465     
  0.445280874628980        2.26116400832943        6.76489638102222     
   4.53599492376453        2.44919886477196        2.19570335919609     
   4.19792115270227        6.38585114418151        3.12398095525988     
  0.102542210636623        6.22604303022886        6.63953812215751     
==================================================
     Total energy (eV)
--------------------------------------------------
  -276.250281373130     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.656642224763098      -0.367136868043933       0.129384352805743     
 -8.963752603098050E-002 -0.566800738688782       0.709325184938740     
  -1.47743295832722      -0.165327333939530        2.22470862662137     
  0.347999678294899       0.625913770664777      -8.519938805091802E-002
 -0.278881560149153       0.511774881122549       0.467680407842858     
  0.289874258514941      -0.965998596484634      -0.516687509625877     
   1.98538082845838       -1.20594938289248      -0.219637559974279     
  0.137732308735562       0.553301687340300        1.00518318724117     
  -1.46978922899303        1.29262712190227        1.26987665036528     
 -0.469437645458699       0.895780294530594      -0.147838405951318     
   2.41858665886488      -0.879497751620461      -0.407022043379659     
  -1.04865785712759       -1.14581722933868       -1.64650418884679     
  0.195368136503728       -1.73267339349942        3.25972268606569     
 -0.546751382451956       0.683089358896865      -0.865566770606896     
 -0.740789375753438       0.954415591038377      -0.814495094881242     
 -0.964622892216488        1.11655870244707       0.728859502713247     
 -0.367959093958868       0.164550725918921       -1.07146108800206     
  6.669545020926916E-002  0.230453979574699      -0.106560066129587     
 -0.357224172252617       0.447863019694475      -2.362984956760990E-002
 -0.216098524215912       0.181321223406031        1.44377133698630     
  -1.11467813848360      -0.639439824743014      -0.269950361776297     
 -0.541149837207554      -0.190085598649325       7.855491767794312E-002
 -4.110133026913671E-002  -1.76067683892356      -0.232358592660835     
   1.50485377047995      -2.875864354306081E-002 -0.282110295319711     
  -1.18499968248172       0.812677782530532       0.858645214694555     
 -0.431772672296176       0.306150229246713       -1.84175146434130     
 -0.265647780373213       0.200741600228096      -0.161801634627293     
  0.389647582049008      -0.173254861705579       0.210925255075558     
 -0.251720794978394      -0.494843423425114      -0.527466650807900     
  0.256287757216318      -0.434954552050299      -4.168942454854772E-002
  0.482305191516313      -0.557357758741334      -0.369458470209383     
  8.478596740755093E-002 -0.519856962011547       0.480303124347038     
 -0.661102317260496        1.20253004773535      -0.258391522365103     
  0.470129381166928      -0.200077993432255       0.289434298811160     
   2.58633519989061       0.145642370418025       -2.20975845170766     
  0.171375667971709       0.296582675087281       0.181673268229948     
  0.809695602145365       0.841932412611760       -1.06491003612270     
 -2.451464550284006E-002 -0.988748148866757       0.570358349159284     
  0.488007336135721      -9.989402837774151E-002 -0.557587341588182     
  0.517345824308330        1.65170660830185      -0.186103448734004     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   13.0138315343264       -44.7839188934324        23.3460508266162     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.96050099678228       -14.0153194103115        6.30510310691229     
**************************************************
     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
--------------------------------------------------
  2.366392758806320E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.85499940139588       2.852518894101573E-002 -0.188511905844733     
 -1.580125512748436E-011   8.04585975228582       0.246007329415606     
  6.385469974918947E-013  1.764828868379441E-012   7.72735818043542     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.49878146489910        6.43238614720187       0.886788651050027     
   6.36289692142255        6.54422629918606        4.44753255738963     
   2.36980149224242        2.45887834556988       0.741599667329679     
   6.29523538462278        2.32515397095812        4.47181792592722     
   6.41716408195752        2.37452715082800       0.538767119183379     
   2.34856205989678        2.36898667234573        4.71477770518414     
   6.19905707980020        6.50632067859853       0.708362157540356     
   2.31899261035935        6.22320593667191        4.52283988170104     
  0.473233872372893        4.29797730983163        6.59490050646914     
   4.43035688504421        4.29819787532328        2.71141615561134     
   4.25760536957293        4.39279408313286        6.59441819938775     
  0.475871575694032        4.38053019252982        2.82544763847487     
  0.466625965331592       0.380292627264076        6.38661192649670     
   4.42979447552220       0.366938798937484        2.56965643706413     
   4.34573494882475       0.259148110750724        6.40922689767811     
  0.541194976060497       0.334768650618365        2.54049479522066     
  0.424029545322487        4.22548302424837       0.816032276239387     
   4.13721941834391        4.02008928501913        4.65170799241991     
   4.66772420783054        4.51968701366716       0.734978052227836     
  0.789037781208771        4.22497328642725        4.69972133862689     
   2.44299388967743        4.90146647108647        6.76982252685103     
   6.38263110847278        4.63523626638401        2.83459922547401     
   6.37460527919485        4.31813009670679        6.26518646423118     
   2.41347425095028        4.30281221531607        2.67150913574060     
   4.40381113724585        7.91807243873036       0.795596280015192     
  0.304583531620597       0.309724453938427        4.55304680159773     
  0.824832753253484       0.197035011381790       0.585037149906233     
   4.44719724165206       0.623877145769159        4.48105114541038     
   6.35447884844435       0.653827589816456        6.50525190997670     
   2.49357398363911       0.660372744212237        2.75526248240728     
   2.35183303364225       0.120189790273643        6.22830565877307     
   6.31899722565475       0.310059179223848        2.16369751364948     
   4.74516678031044        6.29736714866239        6.32835080051498     
  0.523872159916863        6.39278582963061        2.77089784823455     
   3.74620340732122        2.33313515580333        6.85665906643845     
  0.211557291398185        2.32350749069365        2.70101038344614     
  0.525386101726956        2.26758828483100        6.71318983820260     
   4.52675101667672        2.43364460938158        2.16295404338875     
   4.18996222056634        6.38391674616244        3.13628737900728     
  0.121367661198436        6.19632041516101        6.58293886298927     
==================================================
     Total energy (eV)
--------------------------------------------------
  -276.218972835253     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.640778510614763      -0.358926042796372       0.271956703712235     
 -0.118736436695380      -0.560717330064528       0.738333919130322     
  -1.41672205242390      -0.151678135841087        2.35153099517722     
  9.777523728254357E-002  0.598312911703327      -0.107898296114376     
 -0.221431497052927       0.381233066307581       0.217686029214460     
  0.407509198209077      -0.937999465921985      -0.516775788622084     
   1.89439525658286       -1.18730784538775      -0.420209277702050     
  0.279498913714554       0.677901749429667        1.24044628563985     
 -0.984679842360806        1.78941658204341        1.14231419327050     
 -0.389384993257530       0.977841646913818      -0.143770939959853     
   2.19248612873910      -0.853620549144757      -0.809118162348077     
 -0.697962142685757      -0.942733064839023       -2.14615064354824     
 -7.036484736455577E-002  -2.00716082063110        2.68068435520017     
  -1.12353425599783       0.285046029453259       -1.28238054959016     
 -0.630307369046065       0.763374298082050      -0.809532305864223     
 -0.792604921643871       0.577175544801914       0.486582914648344     
 -0.356319265021923       0.221769418690258       7.379673112969909E-002
  0.180690368834072      -0.118563126064557       0.310558151364051     
 -0.160160119008525       0.629886965774120       0.233355183410488     
 -0.437271966910695       7.547702978134754E-002  0.544815968165546     
  -1.08666373299092      -0.857785698050724      -0.263631483909680     
 -0.367759656576208      -0.301553869293400       6.706355047041751E-002
 -0.265637736760317       -1.65425521658483      -0.238557155451397     
  0.717790480785212      -0.187392671658335      -0.497454614000244     
  -1.29275097812233       0.895820895868467       0.541674995729401     
 -0.518131555197224       0.302192017606645       -1.74006696766494     
 -0.383521304012961       0.430398073123459       0.402127091201864     
  0.647741961470219       0.373206679715071       0.829136472396530     
 -0.540295483725107      -0.283790303932552      -0.253886574708629     
  0.120951052436687      -0.439506477821106      -0.259298709659869     
   1.19870817544890      -0.674397960133978      -0.417142745274194     
  0.629320517627778      -0.297189212025225       0.657366207072790     
 -0.325082764905227        1.23701788115420      -6.903372930683571E-002
  0.289431010088479      -0.331653329654251       0.170710797237530     
   2.53315250536448      -2.080096051837103E-002  -2.32784890284023     
  6.676106096244722E-002  0.445182153061808       0.178051727355420     
  0.427172198813071       0.547134080873442      -0.699260500303502     
  0.139983684765385      -0.847633081408558       0.764789457158281     
  0.706458211599397       2.239226205401356E-002 -0.858442419145301     
  0.289497649597241        1.78262683525213      -4.608133764493331E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   10.7993610774419       -44.3299348955643        27.7599424164299     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.21494053953891       -13.9502687487060        7.28785545435136     
**************************************************
     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
--------------------------------------------------
  2.366392758806320E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.92871841446273      -3.049401495590701E-002 -0.209939591224367     
 -1.576476370270368E-011   8.01356859447935       0.178721681483984     
  6.684704993986032E-013  1.736003063901468E-012   7.76023641352384     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.52897695312663        6.43446570827134       0.791333471161062     
   6.38992670012766        6.52745793398102        4.47513337237903     
   2.35370297073970        2.40764199509772       0.673610948163946     
   6.41568767833375        2.21241985277165        4.49036834855573     
   6.40106086593602        2.31431188279072       0.521571384021991     
   2.48162991391571        2.29439286643319        4.69158001796135     
   6.38431175119777        6.26583613066661       0.699463766875484     
   2.29406413263558        6.20164033188539        4.47200730666042     
  0.378249543707622        4.26901091384117        6.63796837823590     
   4.46086794893083        4.30487083437048        2.62035282476357     
   4.31853927687655        4.36760347665173        6.49018735981365     
  0.476892175875168        4.34087921090573        2.87171405371220     
  0.492664960700615       0.386582473155143        6.50841751336363     
   4.47777021976086       0.382341254010445        2.53118143946876     
   4.36693253021579       0.292260725255726        6.40883277358896     
  0.487229454489651       0.522380052610655        2.59939123896986     
  0.367948867584249        4.14091184289600       0.855345804755560     
   4.15089440797330        4.23617689731365        4.56735210947422     
   4.62299078541118        4.45308503027734       0.684755727333373     
  0.830139808112356        4.18055319540624        4.72373651176908     
   2.36801979597369        4.74667064689722        6.73041907535539     
   6.45579621617166        4.66546826407549        2.67758546409792     
   6.36169188179774        3.68121122293249        6.17287934766406     
   2.49901737343734        4.32784637938802        2.46872583311374     
   4.36255967718720       1.974894068746475E-002  0.639106307793979     
  0.272077659469657       0.568256319670412        4.49239658269422     
  0.602543992758877       0.156887784087346       0.667236745927126     
   4.51737619804772       0.396008140961205        4.47296363677808     
   6.40450616236563       0.485795785161632        6.25794949411307     
   2.43386428291771       0.738214328262529        2.69765093104435     
   2.51964296520687       0.157012094111038        6.34961222429609     
   6.53257690318401       3.560053909054757E-002   2.22578187568181     
   4.52031193302273        6.37801321434313        6.32795553914091     
  0.820320579681164        6.37932223481459        2.80624004163346     
   4.40661715805503        2.35478029751933        6.52205040941042     
  0.173408886600223        2.43902022278243        2.64175484259261     
  0.971153219830847        2.34731580929429        6.38827606257843     
   4.60442678032608        2.23024274319972        2.23534637758426     
   4.32613171886036        6.36010545779609        2.85203785709620     
  0.254864052521469        6.36015234676585        6.33368914205926     
==================================================
     Total energy (eV)
--------------------------------------------------
  -275.813081038963     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.465910069629884      -0.587008005446536       0.310187897158920     
 -0.198239636212391      -0.166624268381730       4.985828718910373E-002
  0.673004966103953       0.215930175556112       0.523419852567965     
 -0.399703175770707      -0.193243945028855       -1.05661939478136     
 -0.323109490027406      -0.196894018379847      -0.178399616169922     
  0.797943752174521      -0.208399283112248       -1.14743911996116     
  0.310809845012338       0.374557679016425      -0.187442796521902     
   1.68044491056894       0.634106019352594        1.74979728959253     
   1.15944875814089       0.916863829106873      -0.326183141780305     
 -7.374939932867995E-003  0.507398780010659       0.483762519177317     
  0.746117013960357      -0.416919274601745      -0.140556051462700     
  5.534184618678477E-002  0.510561662669075       -1.75841637326174     
 -0.238540279409909       -1.07914589664344       -1.22141812945160     
 -0.675037127704243       -1.71486607829524      -7.718880078381380E-003
   2.13736270690340       0.624251669544487       0.310012193085968     
  0.387259450692557       -2.11325055305860      -4.694057509399507E-002
 -0.619987123616844       0.733965260996463       -1.25876243997709     
  6.227648513702915E-002 -0.399136630672617      -0.726711568892204     
  0.195886716119993       0.102151472570186      -0.161970005882753     
 -0.816986971479885       0.504810101380355      -0.541381216648833     
  0.565050046612001      -0.578907440320181       0.385754348439857     
  0.170311299988035      -0.135855491159566       0.605277886411631     
  0.750687472324692        2.49410187595415        1.32542657997975     
 -0.546768299177069      -0.496358077979434      -0.110286794111245     
  0.128827708098363       0.350120790178203       -1.34126238109129     
  0.301007702798198      -0.313650033388886        1.39682361301576     
  0.155440379964805       0.766830859780130      -0.739441534487132     
  0.157055944518598       0.734032004413535      -0.384061614144754     
  0.503189572654923       3.244370826271631E-002   1.00326206724707     
  0.729990827843879      -0.137969952687648      -0.160799054965627     
  -2.09171179988605      -3.979960359910738E-002 -4.443162199919689E-002
  -1.46591130401326       0.484078719728763       0.298334709705275     
  0.679061494504303       -1.17632293663638       0.234833706393602     
  -1.22316439624488       0.110101738091253      -0.835691645592994     
  -1.45485108051605      -0.427456745360488       0.561822850612856     
 -0.245338606410606      -0.635782192278753      -7.277765090901409E-003
  -1.40770818128636      -0.281642526743758        2.01669940786756     
  0.347582166711419        2.04668310560519       0.389750292833752     
 -0.178159107524225      -0.389113053170404      -0.124055684707106     
 -0.334318834669159      -0.456239348515383       0.860809918889417     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -26.9096646321503       -49.0505350770800        22.5098315685399     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   12.6209277830451       -14.0299334214973        23.5040255578971     
**************************************************
     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
--------------------------------------------------
  2.366392758806320E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93899675783251      -4.316090541309479E-002 -0.206941875843247     
 -1.574162204048170E-011   8.00168133044857       0.164851074915360     
  6.665594540695190E-013  1.733651700863697E-012   7.77283559935326     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.52429716673197        6.42366195520948       0.779846352322718     
   6.39239159414934        6.51141837785936        4.48798010712472     
   2.35581004463735        2.39847214911977       0.669315183222986     
   6.43232038002842        2.18973393198014        4.49860342157777     
   6.39110340177011        2.29736988184760       0.522677678602706     
   2.50974284920732        2.27553104702729        4.68667085555949     
   6.42006607475506        6.21924360122765       0.695899243684273     
   2.30277612075415        6.19928531241907        4.48641715864831     
  0.370471488516222        4.27314953824575        6.64518388652514     
   4.46902159238971        4.30599981551659        2.61570309052568     
   4.33639210381202        4.35441994519613        6.47395795851096     
  0.476788483814630        4.33369469635474        2.86150314007796     
  0.488411430420263       0.373928058897717        6.52611355538744     
   4.47761204662748       0.370839749155194        2.52370961966588     
   4.38191339998573       0.299366221224094        6.41885752140246     
  0.478258050232868       0.538534615827570        2.60938842627967     
  0.327373665354559        4.14437843630886       0.876861697962721     
   4.17910125792516        4.24937958288741        4.56214824353232     
   4.62912371673348        4.45923079367426       0.669851807485930     
  0.795499297507720        4.18904850881565        4.69820294106202     
   2.35763988029761        4.65631804170180        6.74753061007976     
   6.47787447387490        4.64063662547034        2.68014868523638     
   6.37255157912514        3.62379534232371        6.20937445073603     
   2.45673394073235        4.29456126281142        2.41595129002400     
   4.34310637101909       6.416508626656904E-002  0.612231355241035     
  0.265077590721774       0.601527214815728        4.55712372159412     
  0.547766809802913       0.188405334339224       0.686149873025196     
   4.54038621866190       0.412288235729664        4.47991187069265     
   6.41851571873739       0.455924342019317        6.27018503372186     
   2.42254702649212       0.728010186834526        2.66569645332519     
   2.51047626729325       0.157583738141682        6.36682472107939     
   6.54387471045700       1.122192676791852E-002   2.26725462910099     
   4.51091825689157        6.36702500997642        6.35861499384542     
  0.814426846573491        6.36629339781842        2.77425468187907     
   4.48555965876525        2.31766105148475        6.47672796138381     
  0.164895868293841        2.44376612888394        2.63837395759353     
  0.995974870521832        2.34078357271912        6.40283167514490     
   4.63834110212113        2.26162305412878        2.28616234320163     
   4.35631053470418        6.33689333723149        2.78168782199815     
  0.267750473308020        6.39303934172896        6.33493802153193     
==================================================
     Total energy (eV)
--------------------------------------------------
  -275.928209252234     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.406716236445350      -0.614344560555743       0.228603203796064     
 -0.187026132963713      -0.152378749793154      -4.799218113601173E-002
  0.636904495670112       0.282373903182253       0.468875411413239     
 -0.462839240424231      -9.187700270758736E-002  -1.10456837188453     
 -0.242778365449823      -0.227498136547184      -6.895140922351320E-002
  0.549359248401102      -9.466093542235834E-002  -1.01540352453943     
  0.225895570192030       0.508329238029811      -5.373740922245460E-002
   1.33875464463475       0.572874104579945        1.37254718909980     
   1.32448284482248       0.244552119609636      -0.403169075001844     
 -0.245101539637844       0.341513922875567       0.204470993721327     
  0.659470230182031      -0.663171809740696       0.470631519373193     
 -6.822810529963814E-002  0.592467621083542       -1.88105615927856     
 -0.171622964886556      -0.462877814008070      -0.968915284215470     
 -0.464064675618432       -1.10844236791889       1.111269891395347E-002
   1.76471516954936       0.432904978255480       0.116074109865904     
  0.250769631569469       -2.27053975477091       0.441193705952440     
 -0.611717516317578       0.778845111705326       -1.94065127703789     
 -6.309575818716191E-002 -0.325767400533855      -0.931802450098719     
  0.133854551976960      -5.527965938219290E-002 -0.150983093012398     
 -0.586802616465641       0.447153496828299       0.306953468407535     
  0.756167737576447      -0.131487451768736       0.321101303332218     
 -0.284431211500507       2.330532353671347E-002  0.679071038941344     
  0.891795321959194        2.94167336595489        1.21350929435768     
  0.382562303058021      -0.435577451583440       0.111812575942634     
  0.202285962294075       0.401453321824655      -0.856536347340437     
  0.543529114957245      -0.444918139950168       0.244304645415337     
  0.268220089294195       0.601653656271608      -0.880938010361417     
 -1.288329205535700E-002  0.447166667809687      -0.543709453279056     
  0.454771903827119      -1.786905471701511E-002   1.00834485492531     
  0.889519885452619      -0.110316253669264       2.258861274859255E-002
  -1.68169588980103      -3.921747007698117E-002 -8.896620743869882E-002
  -1.57630411789010       0.459764978726361       0.229783144533085     
  0.638767451751319       -1.12232285531840       6.594247125188514E-002
 -0.895299812665361       0.103904264931714      -0.464995221840169     
  -1.73547825152985      -0.286548953530814       0.604787400058862     
 -0.190579039091549      -0.707411499799900       8.444837773530135E-002
  -1.56205611359607      -5.221936608058227E-002   1.92255765324391     
  0.196449342151229        1.33082735868362       0.366945339274590     
 -0.372047325020736      -0.180265563104181       9.803972408022914E-002
 -0.292036561810899      -0.914804980628269       0.803661587259045     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -32.7531973624410       -48.2570879785987        13.5167681705691     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   13.4922518293193       -11.9751254274324        23.9160631729687     
**************************************************
     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
--------------------------------------------------
  2.366392758806320E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94852752600699      -5.475386577199249E-002 -0.199706878648830     
 -1.571048717190575E-011   7.98784550280521       0.149864765516940     
  6.675762924857220E-013  1.726142619548418E-012   7.78468680899188     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.51821887648309        6.41142497077430       0.770721196328112     
   6.39414579598489        6.49382488518302        4.50242113267636     
   2.35746096897155        2.39188552920670       0.665081536888173     
   6.44669072275815        2.16764454512957        4.50471663789632     
   6.38045048055210        2.27962409495254       0.527049666127050     
   2.53869586150261        2.25780006674989        4.67945101018387     
   6.45681005173848        6.17501371646300       0.692180163033589     
   2.31630502775862        6.19709500407559        4.50272501533302     
  0.365419310316230        4.27661332269510        6.64973348416563     
   4.47608127637750        4.30830494209380        2.61234146538372     
   4.35580941989403        4.33867088057665        6.46036467819476     
  0.478547719968343        4.32696524139673        2.84369264107620     
  0.483435491205634       0.359677970099622        6.54099182531714     
   4.47502628673631       0.355739088675850        2.51661220137098     
   4.39932238059057       0.308742318786975        6.43193633605560     
  0.470295358036136       0.548122247877486        2.62258044566709     
  0.272978507151488        4.15790910550998       0.873696173120051     
   4.21115923852127        4.26180472852731        4.55048562747067     
   4.63848228662217        4.46365091572293       0.649922536405806     
  0.756055067118427        4.20281344682676        4.68320871746211     
   2.35722444652324        4.56524896071769        6.77194725971224     
   6.49350862390552        4.61136552553624        2.69401156157854     
   6.40530100751890        3.61215156502899        6.26726626235091     
   2.41575316416142        4.25234865948971        2.36542313560579     
   4.32655876796053       0.115216038171545       0.575733797382399     
  0.268769998267993       0.621522273970099        4.61408988917754     
  0.494252366428827       0.227241015505242       0.697737121048068     
   4.56469279100705       0.434135061692528        4.48229091198428     
   6.43940183628749       0.423176085359511        6.29728300422474     
   2.42320847496048       0.712229222270188        2.63548292514582     
   2.47766585624494       0.157192376855391        6.38682532574946     
   6.53458079821977      -3.676610272483209E-003   2.31829023719471     
   4.50737179682609        6.33529050746811        6.39000737867683     
  0.794828116257164        6.35803233360154        2.73722927093680     
   4.53581363794399        2.27270412415708        6.44100897441258     
  0.153978155424569        2.43676251322039        2.63069602974478     
  0.997307867226388        2.32705640700893        6.44684257160585     
   4.68471821739156        2.31532947915859        2.34337062300223     
   4.37593496652203        6.31618626984769        2.71130240613935     
  0.281602130536507        6.41341782368627        6.35300744612246     
==================================================
     Total energy (eV)
--------------------------------------------------
  -276.309853506515     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.321794107435845      -0.614028015069193       0.140837649146345     
 -0.154479023059833      -0.187202688031042      -0.149381523117909     
  0.605167845680512       0.247693451544741       0.426751212011111     
 -0.488177223042356       0.233452857626105      -0.911037044778318     
 -0.151405246651464      -0.249601550029558       8.010658701805760E-002
  0.191535190343209      -9.643531852562701E-003 -0.738569939673066     
  0.149354752323626       0.601119800917632       0.102158044439453     
  0.962441625808342       0.514587334358366       0.994611790335140     
   1.40193459864620      -0.176412716280073      -0.385860187202059     
 -0.333766601789717       0.229084259765436      -0.285303987021814     
  0.662853058751336      -0.827077684314996       0.860646696873572     
 -0.208371108495703       0.660646001647553       -1.78444219931867     
 -9.543422033696601E-002  0.152415518821851      -0.538559662940664     
 -0.137564096411703      -0.371638845868881       3.937754560561746E-003
   1.19232561779454      -0.133694810933740      -0.225171763858961     
  0.152621126947850       -2.49681477841507       0.417668900747405     
 -0.493195760458743       0.755011268126282       -2.04207263678835     
 -0.206703440671473      -0.250784620072549      -0.468407461941091     
  7.270176595609594E-002 -0.200537928392966      -0.365309796324647     
 -0.362664544839588       0.334275410104378       0.699980819288404     
  0.858449748310827       0.277526534436309       0.212512497422848     
 -0.789953089645239       0.150237183229114       0.707045888041543     
  0.614552171588334        2.75968401495063       0.683467918903453     
   1.26573101136577      -0.340268813454674       0.319967852002800     
  0.221509667250074       0.419592153133694       0.140658502835530     
  0.666954954020253      -0.498399790793927      -0.722383959088129     
  0.332937763728510       0.417416039910508      -0.699065965567165     
 -0.167695227979544       0.125661164752848      -0.878495779452856     
  0.315370086249871       4.538239295498812E-003  0.895565597581692     
  0.640342281969303      -8.859832294833832E-003  0.195584552250189     
 -0.931211373918149      -7.295462545083416E-002 -0.198969738130210     
  -1.29098042109251       0.396306605394406       0.169651253499610     
  0.517872432360230      -0.616440182697503      -8.417849394421453E-002
 -0.493138080290290       5.543488405875342E-002 -9.011401931724540E-002
  -1.73631339388410       0.129366211385892       0.586696903003279     
 -0.162586822135633      -0.587126443079688       0.185889381565660     
  -1.51738076678075       0.103041696162943        1.43343196341360     
 -4.171688353316497E-003  0.700707359301944       0.330242611285464     
 -0.509537449954483      -0.289401627520256       0.279672285709795     
 -0.270507620727254       -1.33988315007509       0.692947679801068     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -36.6376923302262       -43.5320425077109        2.40481639574705     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   11.8772681084952       -11.9772843126013        21.5350485758321     
**************************************************
     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
--------------------------------------------------
  2.448400102719197E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.96903153572219      -2.024407598732357E-002  9.779792148731722E-002
 -1.407566635588003E-011   7.84608276351492      -0.122538764047550     
  1.108944165906858E-012  3.058532593196715E-013   7.80556998390329     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.31688891268107        5.47788343502267       0.999608414535133     
   7.19191162804388        5.69653211682426        5.07195062470249     
   3.34199783784524        1.31486863187739        1.37980470405025     
   7.09654427708850        1.61153416240600        5.26167103434296     
   7.13761994078478        1.76593283718725        1.48604421015442     
   3.24052938160367        1.52369363431904        5.07225632763524     
   6.93647548082374        5.25204906405891        1.34835140454711     
   3.44141074658309        5.63465774462031        5.07529680108181     
   1.15773602819342        3.49135816064426        6.92280069190471     
   5.18936935696189        3.50970932794393        3.14084459837625     
   5.14162815466207        3.51610959557642        6.99665373995042     
   1.31995610303635        3.62819266882222        3.13868552088068     
   1.30189582409150        7.33788935623921        7.02042097481692     
   5.30266574993822        7.38038812266389        3.17972660391228     
   5.28628882418001        7.48107622607755        7.04207101434694     
   1.20970706039806        7.58548395877053        3.03847635700562     
  0.842220852638766        3.80418826509927        1.17722335633219     
   5.08848461509514        3.28758741638905        5.13845530437424     
   5.22957749028347        3.44567438849192        1.07033423118243     
   1.60281423826306        3.45665699482675        5.02835613470207     
   3.20921220503428        3.22223527760416        7.26013202935816     
   7.24025394625163        3.59969676968831        3.28675973331733     
   7.10621177896761        3.78165644682554        6.88354958298660     
   3.22534375192748        3.67887520675619        2.71649222740795     
   5.04246016896589        7.48483316581950        1.22291047500577     
   1.01979351643192        7.61590230660854        5.05803080689808     
   1.36507425907587        6.99240606851379        1.08887273220691     
   5.23053859819218        7.29175575529330        5.06848439341304     
   7.32802545401484        7.20277289016631        7.35597716529084     
   3.25396374837504        7.41581040687600        3.17084571315998     
   3.15004787533652        7.63711896759510        6.77286253707026     
   7.22200690877346       2.021364306139783E-002   3.44950774710877     
   4.98841915820513        5.59103569872653        6.96994887803339     
   1.38474892799798        5.47015886774745        3.79114854586108     
   5.63093550692269        1.50827840156603        6.99739491685523     
   1.25879709276552        1.70752477084464        2.89557847167083     
   1.13944721789161        1.54273820981278        7.44132253224206     
   5.09375625561167        1.47942488513284        3.36250327727082     
   5.27014440448548        5.36014545131134        3.19200411182370     
   1.53658911467030        5.41572770277724        6.78201908223807     
==================================================
     Total energy (eV)
--------------------------------------------------
  -275.487760459575     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.640925254255778      -0.521909773947265       0.586116302152800     
  0.610763846795333      -0.722823612642802       0.507924709136879     
 -0.831529017261229        1.32071241443804      -0.578586579838211     
   1.09450787990134       0.503701443387840      -0.804443551695244     
  0.609096149335638      -0.705840719167128      -0.657859020905609     
 -0.206761981192850      -1.481061575037516E-002  0.320320866451025     
  0.972488976033971        1.07163482867692       -1.11119004438046     
  -1.16274924462431      -0.697211398206751      -0.558588432356021     
   1.13604418067822      -0.112668855180283        2.18444306366587     
 -0.556255583592320       -1.78420650692707       0.472574299046386     
  0.475863311700645      -4.186341403813104E-002  1.079392747565200E-002
 -0.613484776148437       0.484755950059883      -0.614195373063779     
  -2.23687763887310        1.39626350264204      -0.790726060064890     
  -1.00076679984444        1.05292729425647       -1.04454664448984     
  0.191842246970967      -0.127872724327044       0.362858449049734     
  0.748847118610361       -2.88944605485703        1.05579244969249     
  0.604909880177473       0.120426041321850      -0.281210000109640     
 -0.511751037726697       0.734628337289919       -1.27958162441408     
  0.644648249987104       0.140832745689218        2.11174900508234     
 -7.783637970337065E-003  -1.54860306673186       0.331186234532766     
 -0.495623544563700       1.146276389636292E-002 -0.213185428925583     
 -2.082960163190742E-002 -0.166290291703866       0.786655532591959     
   1.01918862495993       0.151925152055319      -0.169967005496681     
 -0.191462623494586      -0.563494830602005       0.388553456822971     
  0.732389492471230      -0.466840400841832      -0.360956661659658     
  0.332289579724771       0.898841100886363       0.270598942280577     
  8.145119160052440E-002  0.769029404420105        1.60075038103554     
  0.580544778739516       0.438483369818987       0.497567874718450     
  -1.14769894375678      -0.262926938268927      -0.292596077850004     
 -0.523226284595916      -7.637386495256178E-002  4.253238727259945E-002
   2.03489767694575       0.143200244800510       0.331168214125869     
  7.029432577568635E-002 -0.810408318018798       -1.37100121425024     
  7.098000415171229E-002  -2.05174153262629       0.546525970266737     
  -1.00747892011700       0.843925730863628       -2.21221995231027     
  -1.11987482756298       0.790329277288047        1.18541109264835     
  0.398039507578366      -0.299687651907135      -0.109546308639057     
 -0.561200353547409       8.797168036141899E-002 -0.420565554850071     
  0.103679732092472       0.987013915386904      -0.613281519454204     
  0.182558811205127        1.90236433373276      -3.865529919410768E-002
  0.142108219698031       1.933356749686836E-002 -6.679518181083047E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -10.6792476013005      -0.984837069511349        15.7779392985330     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.181841824795034        6.39906717371445       -17.5439148660798     
**************************************************
     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
--------------------------------------------------
  2.448400102719197E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.96757926978219      -5.043296154165422E-003  0.111622168661455     
 -1.407352215520890E-011   7.84396449378572      -0.132840719967573     
  1.108529684308565E-012  3.062180022040791E-013   7.81481736981585     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.29400441774342        5.48549914084565       0.979214046146181     
   7.20477725811133        5.69548394370117        5.09530014890191     
   3.32640898913625        1.31913604688609        1.41310012405544     
   7.10692272990752        1.63980684506673        5.27580237169089     
   7.11804466831636        1.74299012394256        1.48961488426664     
   3.22754999647292        1.51274784459671        5.09840923100423     
   6.92332994730880        5.26183585763559        1.34983229274148     
   3.41567855220316        5.62210017165660        5.09694229746127     
   1.15492097512443        3.50215700318696        6.96117789052610     
   5.19693444819418        3.51006399175120        3.14901327608566     
   5.13236107444179        3.53009498104240        7.02595136328876     
   1.31346875902854        3.63921946260143        3.15095767093589     
   1.32460336756037        7.35800150691531        7.02026319060813     
   5.30009375306188        7.39637981866351        3.15678083991372     
   5.29035518836878        7.47806843282840        7.03400962457560     
   1.22512563221853        7.58189989073496        3.02551207181799     
  0.855466829491876        3.77689021409668        1.12969599765470     
   5.05919623169767        3.30272014853886        5.14036423501233     
   5.25133439889626        3.43854182640605        1.17039926798397     
   1.59506813141789        3.47280782366297        5.01897594133859     
   3.17890494572714        3.25589249426371        7.25086083186396     
   7.28700801647556        3.55160920285233        3.26426204091301     
   7.06573512348098        3.77661158858936        6.94310853502620     
   3.21010593364514        3.68839848670708        2.74470539776050     
   5.08536251566384        7.43605756319916        1.21085167329431     
   1.02294155571138        7.56807952899623        5.00408984956001     
   1.33529960108224        7.00669121136233        1.07918028592936     
   5.26338598281673        7.25635862734606        5.09216638036089     
   7.30694917704566        7.25325003916670        7.40997350671694     
   3.25469651526877        7.43370437694336        3.21924887741283     
   3.18603321766635        7.71362070726785        6.74087851853237     
   7.19349642938800       2.088160840727992E-002   3.45025133745472     
   5.03521575935814        5.60479330346239        6.90966851826943     
   1.36296201956996        5.51085743266890        3.79015051937302     
   5.63959263977829        1.52960592157107        7.02813483819213     
   1.27997915262676        1.64681600208948        2.89941647995296     
   1.15019071081953        1.51503650408995        7.46621246813784     
   5.08794047719048        1.56583083684621        3.41271642637990     
   5.31321694789677        5.40643934436071        3.18362463345321     
   1.51974563651190        5.40065230030606        6.73608199609800     
==================================================
     Total energy (eV)
--------------------------------------------------
  -275.604329366575     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.395739992365642      -0.675695667005459       0.538281005336844     
  0.389910127592003      -0.655820716453131       0.603374549753448     
 -0.488626006025422        1.28321690366751      -0.809701809596630     
  0.878001217628914       0.367513839877064      -0.626680173718639     
  0.726001291747269      -0.676331648716670      -0.856393135441464     
 -0.129464106197771       0.366640053234939       0.231426021219856     
   1.11456685977668        1.02104019536794       -1.20857143906065     
 -0.800716248778442      -0.638509367568327      -0.751151674429060     
   1.08621085078133      -0.279664435599749        1.44551407012523     
 -0.629285650696190      -0.318441708879839        1.11483482743547     
  0.327342985610921      -0.336466249912182       0.290552513786996     
 -0.442336426691795       2.221183613464061E-002 -0.730791070856648     
  -2.50600864819419        1.15814531844863      -0.959772444943886     
  -1.04889987594928        1.32413731074815       0.103217286526631     
  0.436600810101753       0.533461355626103       0.487374458380412     
  0.255977933896319       -3.21020303371655        1.30955229534070     
  0.477968119087853       0.255730609968044       0.183428726243728     
 -0.393220119503619       0.792491704508498      -0.489927882301581     
  0.372451908645269       8.326751171949076E-002  0.215222337038165     
 -0.130597444189835       -1.58122913169472       0.609222394621081     
  0.118291610588592       6.368482189850661E-002  2.175894967978736E-002
 -0.712045791164165       6.480244426558493E-003  0.885068675082610     
   1.18618272627585       0.227145689966411      -0.278268256731840     
  0.275783320722787      -0.381225137627613       0.225567414624825     
  0.160306207812539      -9.079935820796259E-002 -0.144653375418505     
  0.312978313706394        1.21738804268384        1.06412794288739     
  0.448146903085465       0.536261732493157        1.40205309084756     
  0.487789085246768       0.791363295092653      -0.625671996888553     
 -0.702798790195937      -0.362226838406614      -0.535015471750194     
 -0.797642529742292      -1.679745133378678E-002 -0.346108452986714     
   1.53269535327027      -0.444942311294162       0.727440391794822     
  0.892391415838452      -0.917142942404268       -1.31539330709362     
 -0.314119126251064       -2.39379382311157        1.02198695907949     
 -0.898902062693140       0.248617089292891       -2.54589276705697     
  -1.21533616353988       0.643753659937276        1.10462266402539     
  0.429663386731045       0.932763609041232      -0.222122401224264     
 -0.514453706350697       0.172370035892179      -0.490897025540047     
  0.106699316117816      -0.352294720191851      -0.935591210188763     
  9.786885711842021E-002  0.643407317911123       2.149219506220405E-002
  1.541564361213783E-002  0.644400845436593       0.267244212836174     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -24.5515674016885       -5.19537023707881        14.4041011109296     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.631360753538061        6.83423704814558       -21.0229479340513     
**************************************************
     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
--------------------------------------------------
  2.448400102719197E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95996399776349       6.530559300298233E-002  0.216267650721633     
 -1.414828336106658E-011   7.82445438137556      -0.189586280141320     
  1.051579173179393E-012  9.437350032280213E-014   7.93586896898094     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.10814358235231        5.49508459067427       0.918445989325173     
   7.33803306361998        5.59049908430517        5.40618225061474     
   3.19437737876909        1.44346407733352        1.55215847961497     
   7.25523252890563        1.81168124065028        5.37983949023670     
   7.07687761158075        1.41869515428297        1.41423336762851     
   3.13620158809514        1.50048292743582        5.33891282286156     
   6.99730902822135        5.42158631208314        1.26018734890737     
   3.19709483764711        5.46445885797348        5.20970778024695     
   1.21821595724221        3.54371923876132        7.29592498901129     
   5.24873604698050        3.58318669931267        3.37431863995340     
   5.11416766333095        3.50003748965966        7.29301534995018     
   1.25306909717833        3.63105590392493        3.22643868614751     
   1.30643077153442        7.55892735337533        7.04922464482808     
   5.25948074797872        7.54539763789338        3.11502641469002     
   5.34545039364854        7.43789381289827        7.06243416858724     
   1.29787863889709        7.41240108908321        3.09900956622841     
   1.12641850494204        3.86774576266706        1.43474213882212     
   4.84670819064701        3.64409633662214        5.29818365907474     
   5.42216381599014        3.47561096423965        1.24717432562908     
   1.29974423925471        3.14782335207486        5.27432858165926     
   3.22653802597113        3.52483259490035        7.41832801705027     
   7.13155591160380        3.26194899966333        3.55314841556864     
   7.27829143563506        3.75021818595392        7.16956201637824     
   3.32475022170010        3.77525499803578        3.09202287806082     
   5.04634701516797        7.17144479130358        1.18725511345628     
   1.11306125198838       8.481567795883847E-002   5.36466909290416     
   1.49987017145205        7.19123399497882        1.05223354122184     
   5.68605083370697        7.58668360920899        5.07040830248130     
   7.32986613235627        7.34295228366845        7.41176245678230     
   3.30644659805973        7.44738966738425        3.34664156701480     
   3.28867896831414        7.59740171419131        7.10997006382649     
   7.34884901150648        7.54451753200933        2.91110001443367     
   5.08347772671621        5.56327622331017        7.08001155769304     
  0.975326514015018        5.49622891182277        2.99255963423257     
   5.34137780804590        1.53096089287384        7.55641279923646     
   1.45278801831824        1.67310590541340        3.07444688554038     
   1.14497238226801        1.69589212854591        7.55466283745284     
   5.03342086302753        1.56967585335959        3.30362578284098     
   5.59401122812614        5.42890038290115        3.29880519290191     
   1.32325361886644        5.61560341748403        6.80136381739848     
==================================================
     Total energy (eV)
--------------------------------------------------
  -275.546189147222     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.609576011865560       6.701350316230159E-002   1.01293217910171     
 -0.446876761137271       7.947746800550207E-002 -0.494106034240033     
  0.573523346014671       0.318699844718693       -1.22194259923887     
 -0.190420862319840      -0.823475182616782       0.561889471168100     
  0.514099997101023       0.804816802083075       0.114495904342380     
  0.522965341317520       0.549711882133060      -0.214628842101720     
  0.753658622983630       0.537411471614956       0.132323269346052     
  0.410769555898910       8.194551777162462E-002 -0.412972820512649     
  0.259059633460654        1.01115729694906       -1.13655239658508     
 -0.954877949717445      -0.462495199236486       -1.13943996851457     
   2.45642612821727       0.413003901270924      -0.688897265462609     
  0.215386964108176       -2.13700857205825        1.72507894277788     
 -0.384485643938647      -0.311765080523252        1.27640813825430     
   1.37812338137423       -3.21545271655623        1.03024512326662     
  -1.22178178405027        1.10948604731722       0.933942980964075     
 -0.667000119312995        1.38941354516105      -0.757126447786187     
 -0.151776105662303      -0.595598235155339       -3.89662794316349     
  0.543499281101254      -0.888681525443701      -0.209010945502305     
  0.156979056720306       0.314176224542668        1.89604970237484     
  0.536686638531684        1.31607372004025      -0.224901705236977     
  -1.46854969348773      -0.389549398766228      -5.983774391540554E-003
   1.12821013972278       0.389751694559476      -0.336443558586347     
  -1.12538933918328      -3.020507198718429E-002  4.365143854665417E-002
  -1.00548387333896       0.329777956931115      -6.189990811906143E-003
  0.213491451797187       0.576996691076491       0.166849671215876     
  9.548191848009729E-002 -0.873969089527934       -1.70237682219175     
 -0.142390702985942       0.661423078034325       0.954406199822438     
 -0.267437462963855       9.321503572033721E-002  0.542189626366755     
 -0.764993703087782       5.396173908278672E-002  5.097399885928604E-002
  -1.06709416631718      -0.630540234432487       0.354676430833802     
  9.460108666970431E-002  0.185570146665343       -1.02855682460247     
 -0.671646291514818       0.523297083859917       0.381509388635245     
  6.435909184048785E-002  -1.47958492286141      -0.260081087248859     
  8.378687559405275E-002   1.46085609213191        2.28320423484551     
  8.769297917089868E-003  0.460432950564586      -0.801436458469418     
 -0.263227454264507       -1.08944059948919       0.422065818278178     
  1.594162964626657E-002  -1.84681066530840       0.558224852389627     
 -0.225817145935322        1.39154647638548      -4.349689840685583E-003
 -0.183936406223095        1.52064256801540       0.298419226908310     
  0.564189319873941      -0.864736577443936      -0.195425931786472     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -30.9815753552399        29.1168395619119       -31.2111655177153     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -9.45098389478088        11.5710150047571       -20.7675868762154     
**************************************************
     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
--------------------------------------------------
  2.448400102719197E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.96038229803878       6.341906139965232E-002  0.229042939326894     
 -1.414706438351742E-011   7.82084212723713      -0.192688117110035     
  1.059389411103204E-012  9.762947859602017E-014   7.95171934763014     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.09264034343731        5.48720159046541       0.923257859300829     
   7.35491465983733        5.56764751568717        5.44903705062850     
   3.18518888917146        1.46284273041781        1.55335060654572     
   7.27825676403395        1.81463933322327        5.39678780789499     
   7.08370309028525        1.37392571963148        1.40411355829728     
   3.12772231691408        1.50326833049001        5.36792808701942     
   7.02410638634650        5.43913873792163        1.25051363553427     
   3.17916326985640        5.44230119953159        5.21686746447614     
   1.23239399774070        3.54921178273094        7.32330997703047     
   5.24887928826399        3.58389067289498        3.40366089350862     
   5.12775618829639        3.48002156907735        7.31590749295671     
   1.25116891208881        3.60142429034110        3.24484184459296     
   1.28582882434083        7.57625634310706        7.07059498770713     
   5.26976613395174        7.53860815211542        3.13255505526531     
   5.34973860794980        7.43161659031089        7.07402604856602     
   1.29519173225471        7.39607393330443        3.11731553845256     
   1.14847209565172        3.91248028034890        1.41210174727600     
   4.86055188180851        3.64379894623617        5.31135618697652     
   5.43901554925942        3.50682612955014        1.30742070054889     
   1.25746180213515        3.15609908440168        5.30827977516218     
   3.23532352824841        3.53382036171626        7.46041217556882     
   7.12909828456994        3.26627983750258        3.60108180052669     
   7.26223027461648        3.73833398706334        7.17140716977069     
   3.32717691934854        3.80989000400417        3.13793877019652     
   5.00265839875590        7.17066362275865        1.21294955470093     
   1.13321882608598       0.131938049843298        5.35252723120792     
   1.56200749413053        7.23281347265316        1.03701177356616     
   5.71079552995013        7.66375741870676        5.08853549090671     
   7.36870032402070        7.32600880852322        7.37969253997867     
   3.30737131591558        7.40791260653944        3.35169573451598     
   3.20953375485364        7.52205428619984        7.15261987415343     
   7.34392804920565        7.50989054002787        2.87536823562059     
   5.06276779385532        5.59906113188436        7.14848220758775     
  0.931861276254472        5.48647823017206        2.97081333157736     
   5.30582076440886        1.49129912887587        7.59304323585628     
   1.44380471998456        1.66631709852321        3.13760397582398     
   1.13267335854012        1.72779791079878        7.56858154394083     
   5.01880789085515        1.62597487815432        3.26387576144854     
   5.60343178788349        5.40507401145149        3.33075413869570     
   1.31478000516313        5.60792278363854        6.85201813388468     
==================================================
     Total energy (eV)
--------------------------------------------------
  -275.103348747038     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.769923490908202       0.289167566892359        1.13889954491695     
 -0.500243702969512       4.338239386563189E-002 -0.574480165455267     
  0.551210983995436       0.155215839305597       -1.11576890586786     
 -0.310034910211475      -0.875391326474118       0.660867171306975     
  0.298034275831733        1.08511031734268       0.197784297366738     
  0.578316043371735       0.480752021061689      -0.260116154708237     
  0.562451885759277       0.297759464842725       0.242521904358145     
  0.351464059967883       0.170402941894074      -0.251803025311179     
  4.210203724696601E-002   1.19367778947524      -0.977542521886499     
 -0.789277023399688      -0.462145594185044       -1.44740841585755     
   2.21961713746002       0.868017864924992       8.130115057264672E-002
  1.788113674492763E-002 -0.993155918631495        1.01085583628333     
  0.408313547806016      -0.688502634897052       0.494710809837803     
   1.00725749050264       -2.37355352759986       0.942875016563764     
  -1.34203881589951        1.25358286415469        1.00434027601404     
 -0.581031840835538        1.35357406478995      -0.997695901392041     
 -0.153273363753701      -0.964751546821579       -2.96379114747626     
  0.494166433553490      -0.840978655642187       0.140088085933300     
  7.578998593305490E-002  0.145294213082390       0.943429813621348     
  0.925748539566951        1.45116622965306      -0.539943021724591     
 -0.928658429050837      -0.652803630952911      -0.134320825357991     
   1.18335574658237       0.375427440662117      -0.507158927208603     
  -1.44026965800733      -9.961125941291070E-002  6.263517454966221E-002
  -1.07838192846628       0.230047494295187      -4.789218552239700E-002
  0.549828844874033       0.703376070286606       0.282880088780298     
 -5.165382754999845E-002  -1.11195433776435       -1.42877576229244     
 -0.574147099287484       0.556028672570555        1.78808785009155     
 -0.479739825917971      -0.244677647497907       0.198978392501218     
  -1.86549466750892       9.146233864056612E-002  0.235403434260356     
 -0.937302399849831      -0.407653150047845       0.552179307007986     
   1.21444932839478       0.576234839877302       -1.26500182460065     
 -0.644594079921179       0.598297401301658       0.456644747161464     
  0.172506047050095       -2.27698828122498      -0.563178380868379     
  0.217113337375436        1.20929490090657        2.43385874612608     
 -1.762336687847598E-003  0.940807506622033      -0.625773596788762     
 -7.322912638593498E-002  -1.16218179936248       0.118926732351490     
 -6.708545010647771E-002  -1.57995875214809       0.500691953447150     
 -0.200088880550090      -0.161080998094012       0.107535172357262     
 -6.853738829276251E-002   2.09187294942190       0.320348701175155     
  0.444804056999382       -1.26118117777580      -0.215422731201368     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -25.0120275253126        31.1352569778180       -37.0203305961976     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.03732765078524        11.4085049897425       -22.1645867774523     
**************************************************
     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
--------------------------------------------------
  2.448400102719197E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.87363981251398      -0.171928038172134       8.492851549193013E-002
 -1.490597519453073E-011   7.91495742800554      -0.180313076264035     
  7.304047733187796E-013 -1.747433130343980E-013   7.92653752129028     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.39835895726949        5.49147415723999        1.62999945303228     
   6.88634095576364        5.37577821103920        5.02030252901913     
   3.20720138924058        1.55833741271773        1.26664362516630     
   7.09226721709188        1.21867468653771        5.42927564979250     
   7.09739619215639        1.69893153288069        1.54630228356983     
   3.30001668618463        1.54079760783502        5.18421222518691     
   7.11680149124974        5.28093489101189        1.44597185292151     
   3.09889585876294        5.61182180841740        5.22985304378118     
   1.23697872598295        3.47283089953538        7.03200722536975     
   5.22102261433217        3.46961690110556        3.31884980388893     
   5.17555485015935        3.46067391798708        7.26235059638693     
   1.29310135477310        3.37746698134092        3.26899106126094     
   1.26118154000047        7.45136849647865        7.18738538474063     
   5.19255275750165        7.50248312259002        3.13972522582892     
   5.20327707859823        7.52244247152112        7.35081967827045     
   1.13756950463342        7.40728324619944        3.02117139279965     
   1.40499930492792        3.35630573066992        1.24000826255940     
   5.39866626119034        3.41926601289155        5.29411488815517     
   5.03029663228597        3.65219698444099        1.43514650111304     
   1.21829875751589        3.71183626002434        5.15246449767558     
   3.28011696618683        3.01275334529010        7.22377948293775     
   7.06962367653380        3.14239502274713        3.23957990699361     
   7.33745540817692        3.37919702201719        7.38038209696293     
   3.18839765790531        3.47428921141753        3.44992003651527     
   5.35291707536143        7.09943551435635        1.18011166419276     
  0.964888991057537        7.05835472639916        5.18999180835096     
   1.20474802121705       0.121497159319285        1.39588135715637     
   5.06094556237740        7.46801948435508        5.22890455314469     
   7.17555472656645        7.25989731188335        7.17667371967977     
   3.13694355632280        7.22067335736403        3.19891460823053     
   3.25138414215861        7.33941872772656        7.59019889580969     
   7.13262835368345        7.56949856688340        3.04098711598373     
   5.11948439258668        5.42929874032504        7.16193502455212     
   1.29497335092622        5.46495133076715        2.97792285801799     
   5.59623284842340        1.49388861185915        7.52311183320576     
   1.27190334415755        1.38982613486493        3.71486129980487     
   1.06132354888733        1.48022606008483        6.77701194891397     
   4.99237844731587        1.56310955767165        3.26594246668289     
   5.18535313971026        5.47143463519592        3.39680571479870     
   1.16558597184389        5.67741637817152        7.73752728443156     
==================================================
     Total energy (eV)
--------------------------------------------------
  -274.388064287945     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.00668534900150      -0.696689926754131       -1.79592805530570     
  0.969135399847081       0.458698271870425        1.69343059503007     
 -6.950893555184447E-002  0.202261238918914       0.441339945236547     
  2.338033200985689E-002  0.142076505579026      -0.404785270723777     
  0.685387451149858       -1.91076018775539       -1.68261085853592     
 -0.353157677412550      -0.314434162818994       8.166798881240910E-002
  0.299323726086259       0.179004926246195       -1.03697877250803     
  0.334505374151239       2.794469193987802E-002 -0.124990153913780     
   1.89724024481270      -0.678870729047524        2.88832925784358     
  -2.45747869687203       4.259914288552371E-002   1.02857707456799     
   1.05040029027219       0.547947112924180       0.501464682460433     
  -1.15378363398647        1.00876285411007      -0.922311644597524     
  -1.60394723646219       0.795910447372291      -9.530442602311170E-002
  -1.00447151218999      -0.721782251966187        1.00747051512056     
  0.710320314885986       -2.23442474493829       -3.17306031218515     
   1.38335774882284        1.13763736335504        2.34815266861211     
 -0.281841103651200      -0.676028726404798       0.937437718604054     
 -0.324141815915101      -0.674647631243448       5.552727396563556E-002
  0.458081453588990      -0.417078263073775       -1.47331810917848     
 -0.111939798282148       0.816541481059342      -0.364340483666658     
 -0.669489243759395       0.678118209273865      -0.704524296929633     
   2.67458463646853        1.15216921248813       0.726147185712075     
  -2.62846958899938       0.820827846028462       0.351639805368803     
  0.719054391138176       0.303718218252089       0.111190100105609     
 -4.902318663729624E-002  0.609633254169050        2.49959985019216     
   1.08588113563023      -9.904014567419551E-002 -0.179856645305762     
  7.209707199713827E-002  5.167472705580972E-002  -1.25896800658973     
 -6.427884677949745E-002  0.644321130765632       0.296795673100625     
 -0.246813823799417       2.878831967243760E-002 -6.675659905215978E-002
  0.126637314681678        1.07220815548692       0.438705260564717     
 -0.629923685314191       0.756892938451184      -0.964031531687257     
 -0.227294284727186      -0.570184537950364       0.414321318062493     
 -0.245019238115324      -0.804022741135725      -0.392504865498747     
 -0.901175654701460       -1.12406891140401      -0.106135181927647     
  -1.11179849173450       0.607721889009060       2.487831119755465E-003
  0.291666902969365        1.24728049855589      -0.300642175422096     
   1.35936692541785       0.412740338971794       0.610188535647238     
 -9.504173381657914E-002  -1.83632677404024      -0.526758302137513     
  0.194652082187186       0.642581170268752      -0.263765506026467     
  0.895681305522013       -1.63350040884174      -0.596886597248527     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   8.41700214615800       -16.3281008206408       -5.63806987011669     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   16.7531135389448        22.4906391846213       -6.38151282602951     
**************************************************
     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
--------------------------------------------------
  2.446427024598077E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.87884064175089      -0.167598077425410       8.090588445284456E-002
 -1.490564644787169E-011   7.91463927701231      -0.167767366976214     
  7.354860939277730E-013 -1.765986993883669E-013   7.91596975113319     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.40447064479614        5.48700694026385        1.63384400384540     
   6.90324364948428        5.38908723017283        5.00727483744753     
   3.20612237802401        1.52500309681712        1.27889854663213     
   7.08081662804945        1.22645710501075        5.42156908429557     
   7.11625148699664        1.70930440629147        1.53998823608704     
   3.30122296090559        1.52514631255943        5.19242479531755     
   7.10329716521874        5.25345270585192        1.45356353428586     
   3.08661225677573        5.62331225411936        5.24343881931767     
   1.23530564575623        3.48569284694808        7.02141149582917     
   5.21063712394233        3.48992091969972        3.33341751016542     
   5.18902197797510        3.43691570860453        7.26314876861443     
   1.28051724486187        3.38242912209730        3.28046296737642     
   1.27306485037692        7.46856846090801        7.18907439189824     
   5.20216787554282        7.53491443234664        3.15427945475469     
   5.21979322338739        7.52978618748014        7.31945556823567     
   1.14476447381667        7.40051121650939        3.02430469541915     
   1.43464751528387        3.39228589076239        1.32309545103595     
   5.43772641015880        3.42210874929763        5.30157386234223     
   5.01005911278402        3.64604061838548        1.43964007968213     
   1.16854996254523        3.68415231105627        5.14395794403911     
   3.29317778679044        3.01377383817244        7.15260809707813     
   7.05710459164698        3.16191000168465        3.24323219649282     
   7.36282809710286        3.39707610480327        7.39155724740731     
   3.23837534062721        3.46292918672529        3.43601190006851     
   5.35400171260997        7.13079530266701        1.25794203539879     
  0.959212517962145        7.06890637861206        5.24361377718111     
   1.19613569052861       0.122347373356256        1.39117623415742     
   5.05120859942366        7.39166507357901        5.24711750244050     
   7.17962417249832        7.25298079827375        7.15272836383661     
   3.10845031289700        7.17039297534131        3.10113568465607     
   3.18028533688643        7.32044900719605        7.61933928093491     
   7.16282994182558        7.60036033425544        3.06612656082651     
   5.10674163780985        5.44494203388720        7.17286473460874     
   1.35781532234676        5.48253189347710        2.97860755210263     
   5.62279036637964        1.49371594254761        7.54754312521603     
   1.24692686653283        1.43141441173705        3.74793225268028     
   1.06840202127988        1.50533811176339        6.78381964606692     
   4.98894731224900        1.56252820095533        3.27750726611881     
   5.18852407557160        5.44999466109411        3.37231184673007     
   1.17472835194242        5.71814340236129        7.80017309720786     
==================================================
     Total energy (eV)
--------------------------------------------------
  -273.820110021145     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.890962198118634       -1.06039857931494       -2.41077493045511     
  0.816154948178903       0.474004386967203        1.78506880023635     
  1.694015134549376E-002  0.392099208689560       0.312932770964940     
  0.272211960047136       0.153750380625981      -0.318884255334076     
  0.696404586498353       -1.95279622480459       -1.49924036664900     
 -0.482386666851165      -0.222494924963453      -1.523784759885289E-003
  0.304767034404978       0.464128874844611       -1.12173534339352     
  0.404928895675165      -0.110668852858765      -0.124583582511333     
   2.54258338146379      -0.619843297567369        2.90842853545009     
  -2.09408008044708      -0.551798965163858       0.815951127926301     
  0.977559633796419        1.12425727344861       0.467495441065455     
 -0.276699200270722        1.11417409026557      -0.936213689077794     
  -2.08429683349654       0.572738535156557       0.315828890556922     
 -0.987025303666671       -1.28311025453251        1.14642568864771     
  0.217662545236363       -3.14467245898464       -1.06259975685484     
   1.25373046773217        1.56204564922127        2.26750844525310     
 -0.375450744773485      -0.888070042650701       9.217484811872172E-002
 -0.319913957988435      -0.706282070676398       0.106390019600890     
  0.640755231087067      -0.564531216557041       -1.49305096879509     
  1.723567065175452E-002   1.04867870895701      -9.029871812181151E-003
 -0.790116078070541       0.604039080867228      -0.325119112095201     
   2.73905747246109        1.20754099360980       0.549052427771834     
  -3.11541976171002       0.876987436649785       0.594045992412464     
 -0.585117942899988       0.240161006674130       0.472708462329296     
 -7.308302775831074E-002  0.833849610789240      -3.158807285930332E-002
   1.34792236291082      -0.195296458953707      -0.638858460661372     
 -0.113206426382879       0.357644021769171       -1.13538475797424     
 -0.139951812237943        1.03955776016353       0.330479534022786     
 -0.536912308407126       0.156474986268562      -6.985652895327344E-003
  0.885935445541675        1.97930068978805        1.26081412108881     
  0.799056411874999       0.961649087380769       -1.24824759097765     
 -0.974930783242855      -0.589315802275872       0.572472573875694     
 -0.177807014182011       -1.02601036363419      -0.294089036734680     
  -1.36388745927315       -1.28430681073611       0.150350115010501     
  -1.14931612730909       0.800373975399852      -0.286853765284717     
  0.431942764719210       0.390964071827999      -0.487959387707473     
   1.17794833174555       0.244314862754104       0.495798692308577     
 -5.608793825350862E-002  -1.73594387107176      -0.428586066328745     
  0.380317424739068        1.23389100567019      -1.410192444634127E-002
  0.684067769610155       -1.88728513088324      -0.785972693550373     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   7.16847393408270       -8.60287947573059        2.13008916820439     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   16.3615484018966        28.3526414257022       -9.51628481345633     
**************************************************
     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
--------------------------------------------------
  2.446427024598077E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.88442398740347      -0.159714248461159       7.545916151664331E-002
 -1.490650273484694E-011   7.91375169538252      -0.153160710673295     
  7.338755067967994E-013 -1.757026029495183E-013   7.90561344452277     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.40930355738878        5.48015617563990        1.63416180995656     
   6.92211629944724        5.40544419572838        4.99827496163509     
   3.20797156898643        1.49524694186802        1.29317370282137     
   7.07016053405025        1.23662181992763        5.41062105517760     
   7.13559855733764        1.71732308570702        1.52992412260097     
   3.30188809741500        1.51076988087771        5.20040159368629     
   7.08936362908439        5.22933009262850        1.45852297530423     
   3.07610713967224        5.63545315236652        5.25776749787399     
   1.24011523427870        3.49794103610095        7.01923524751365     
   5.19744335617807        3.51031746202747        3.35009611706163     
   5.20374876390363        3.41858503676108        7.26625725453011     
   1.26552663202247        3.38936665495119        3.29009835983240     
   1.27929611689791        7.48889223844029        7.19412015950110     
   5.21030424644102        7.56643457713298        3.17058999285922     
   5.23680083512583        7.53051405016729        7.28565850460857     
   1.15659404443367        7.39896456714978        3.03373238213006     
   1.46213019256342        3.41353770679630        1.39888045540518     
   5.47338377952017        3.41684814832686        5.31488981693428     
   5.00233397832597        3.63850505740848        1.41834355847395     
   1.11959401319019        3.67203286358783        5.14292987089841     
   3.29659214108442        3.02637499392362        7.07813280470431     
   7.08319814914085        3.20365343467103        3.25384723646011     
   7.34091669225725        3.43340631366328        7.41256684495222     
   3.28334957056703        3.45361476695100        3.42753843295870     
   5.34961508398791        7.17126733699934        1.33752189449801     
  0.976439824698994        7.07976158121834        5.28612986130014     
   1.18032069896422       0.125027285022134        1.37095594621970     
   5.04111305582269        7.33005193550161        5.26649688884291     
   7.17804955426482        7.25051859135937        7.13445239376605     
   3.09339427279003        7.14978276179408        3.02260899910643     
   3.12860746432483        7.31263253788892        7.63143214585712     
   7.18326071715588        7.63115862987180        3.09592838189144     
   5.08716819816035        5.44955983738585        7.18033168552024     
   1.39906185293297        5.48718204285902        2.98363816739660     
   5.62949394416681        1.50286550995944        7.56749369792996     
   1.22874457717545        1.48053278984311        3.77341284759042     
   1.09463785533865        1.53000229145953        6.80156925092321     
   4.98151603728670        1.54507551714246        3.27968432696850     
   5.19606193618406        5.44296871868339        3.34745888653925     
   1.19202892895007        5.72720178419622      -6.087563546678260E-002
==================================================
     Total energy (eV)
--------------------------------------------------
  -273.459039478679     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.728145515983997       -1.43902998734842       -2.79705363545719     
  0.670784362356027       0.329353412712836        1.71579913833383     
  0.103318382336988       0.548917635002441       0.246752804129004     
  0.563782365957145       0.300645419983605      -0.223538166582585     
  0.604402828288641       -1.71895432427730       -1.09259475517182     
 -0.568456056608238      -0.119926626286056      -0.124022760082528     
  0.329064184310072       0.639683279589103       -1.11437764075549     
  0.458652006604674      -0.327500235183609      -0.130675454680038     
   1.83734297635617      -0.372909988571356        2.89601205324948     
  -1.02809544434041       -1.36253578221164       0.302107035737338     
  0.826733195904952        1.60395795433566       0.337755579380143     
  0.293015509951025        1.30787023243189      -0.583118417377805     
  -2.51026719392684      -1.746667009341250E-002  0.662059167657565     
 -0.944832679987610       -2.11883055959450        1.45732414717610     
 -0.109463858838675       -3.37931090772275       0.292306504853816     
  0.911966023181145        1.67682207536852        1.92119378267050     
 -0.396932906149840       -1.05471697065414      -0.871611829889071     
 -0.315791533528900      -0.691473439020035      -5.201202872351328E-002
  0.733920963159085      -0.657845034075910      -0.929708757367076     
  0.137130936567013        1.25369240901272       0.424836737889381     
 -0.791190884884247       0.639732217151336       3.700718753184848E-002
   2.10499271617650        1.02146307981966       0.221347671083414     
  -2.17118825270652       0.748117538537645       0.597047729597290     
  -1.66723841704034       0.225037628330171       0.743082893907199     
 -3.660395220150925E-002  0.768994326485071       -1.73712799975003     
   1.42662376081007      -0.239543801278218       -1.05780246453543     
 -0.261960402942551       0.516909864970792      -0.645464353044083     
 -0.100893040285784        1.35501766902609      -2.536997779858447E-002
 -0.632684614500846       0.257329144746556      -7.141410908360360E-003
   1.22086518407286        2.69202126914368        1.85519666743674     
   1.83129638014767        1.06215584318216       -1.39058424539815     
  -1.09948048425547      -0.496786324562978       0.710146762474802     
 -0.139395753214929      -0.881124296508763      -0.172723169008148     
  -1.64618076495293       -1.12701532844127       0.388491556558437     
  -1.22231307091579       0.432722217090444      -0.502795327772658     
  0.556899068988393      -0.435776131195544      -0.594176514865500     
  0.798947396143877      -2.351853610170997E-002  0.365690881765974     
  4.615638399612020E-002 -0.749729134840297      -0.286116241647015     
  0.445427082038534        1.44346602658284       0.228342251609473     
  0.472354149472818       -1.61969997306485       -1.05745154268013     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   4.60878411592953       -1.02453204434489        6.86526304756984     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   15.3208095358775        31.0362818905804       -9.44016466034338     
**************************************************
     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
--------------------------------------------------
  2.446427024598077E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.89040915418354      -0.150293024240068       7.073477749507281E-002
 -1.490554802961082E-011   7.91446150634085      -0.137704051812168     
  7.334360528338946E-013 -1.719875528760870E-013   7.89390192203916     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.41186543190214        5.47181149974187        1.62743368997238     
   6.94097206754219        5.42487971084341        4.99448234425485     
   3.21009753601211        1.46740648778960        1.30704877195454     
   7.06033968295222        1.24839529429851        5.39891893440881     
   7.15522687983738        1.72425710467717        1.51833531940063     
   3.30082936245195        1.49627008835042        5.20841742779616     
   7.07600914004568        5.20936518052469        1.46203441202240     
   3.06653395365297        5.65028888139693        5.27246479666107     
   1.24866985189456        3.50988744219459        7.02264818148095     
   5.18236032165437        3.53007695956731        3.36729520037700     
   5.21921937741816        3.40615563910302        7.26985784948268     
   1.24992140554517        3.39842473971676        3.29982017843353     
   1.27879568748813        7.51212865614916        7.20082229329036     
   5.21744505648536        7.59362708699117        3.18883778668538     
   5.25416189543012        7.52652194434792        7.25252948562751     
   1.16989300585436        7.40560594119873        3.04500053713958     
   1.48889764886134        3.42104489527500        1.45545433347368     
   5.50154200405956        3.40208187797571        5.32958336207248     
   5.00709305383787        3.62346768200767        1.38191427362308     
   1.06722116254220        3.68173602523340        5.15046787418016     
   3.29128856740496        3.04847371485691        7.00479039178396     
   7.13468710523155        3.26131077992342        3.26668764727783     
   7.28644151897295        3.48031026309094        7.44465105459220     
   3.30624603862631        3.44861332777052        3.43078534705333     
   5.34406819115193        7.22536874132598        1.39336041997624     
   1.01084929075183        7.09578594824484        5.31082570130205     
   1.15790866738925       0.133599821308243        1.34389121419241     
   5.03198728880442        7.29442098399590        5.28137466089070     
   7.16265705704831        7.25892579854429        7.11760982890114     
   3.10359570036517        7.16874433601199        2.97518928411782     
   3.11231977055344        7.32503471310183        7.62179187897610     
   7.18313187811244        7.65840600498626        3.13505054624972     
   5.06901506853616        5.44112145939826        7.18656574716586     
   1.41797495784609        5.48097854026794        2.99695133716436     
   5.62232926108057        1.51706129217496        7.58124829204623     
   1.21733520967541        1.52234388233722        3.78648406337672     
   1.13254563229924        1.55651927180993        6.82798257193459     
   4.97391517656859        1.52229201180879        3.27607015809031     
   5.21087527730783        5.45365065506313        3.32332430974555     
   1.21125494998632        5.71161480537193      -2.407123710126576E-002
==================================================
     Total energy (eV)
--------------------------------------------------
  -273.494447614074     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.671281187936450       -1.47285526386388       -2.84005477088596     
  0.606731099086497       0.178725998842430        1.66846789476518     
  0.175588436750834       0.642643822729972       0.149459923647204     
  0.832594796363138       0.467277024590504      -6.626047457654363E-002
  0.472546143207407       -1.44767046773305      -0.760494155311895     
 -0.645079238927843      -9.389982853352752E-002 -0.154082351137087     
  0.413456577238122       0.821463096392098       -1.13750644015122     
  0.473899697660987      -0.518058408382097      -6.046083515762146E-002
  0.780684430941218       2.544053573945287E-002   2.88073594050852     
  0.169383886636802       -1.90047060869242      -0.168510632351407     
  0.461604613971522        2.00243998429184       1.394806006874214E-002
  0.694837458535035        1.55318401409187      -6.088870625356568E-002
  -2.42862721176249      -0.512636496642623       0.833901026629725     
  -1.02852398573381       -2.74195449318973        1.73815424839952     
 -0.381556804761611       -3.16630173233975        1.19833648396289     
  0.563992817632954        1.56605377263262        1.63467627170687     
 -0.341368588509641       -1.15120967453065       -1.71982598908890     
 -0.276406196158410      -0.616353822171055      -0.395384956563562     
  0.629902722960867      -0.602871381581011       3.464089017830075E-002
  0.222782328475117        1.31079987585034       0.740554713026402     
 -0.621601228960794       0.725516804194738       0.360863838197341     
  0.972936506756626       0.782617655887885      -0.118447214055514     
 -0.759972734602878       0.466421530534279       0.460029364356240     
  -2.15975232734748       0.192779581417371       0.846872684930435     
  7.556935767525744E-002  0.474806809299011       -2.88987942243582     
   1.28088948825596      -0.266400470041871       -1.29922179272753     
 -0.332686612583498       0.497757339960147      -5.935393395269197E-002
 -7.111065008947848E-002   1.50542402976165      -0.334114104471913     
 -0.456143551346121       0.229347776099457      -8.625017534468365E-002
   1.02614621982598        2.82838904872422        1.97116105560016     
   2.18440882151323       0.993911680356944       -1.37429947521512     
 -0.617435203751824      -0.514162920964225       0.686179684088432     
 -0.145331220615298      -0.625603715070138      -0.121343693762763     
  -1.68669860666425      -0.640322647614178       0.516613308164852     
  -1.26595790534236      -0.141858445909310      -0.628125392225654     
  0.590480872746607       -1.07856005508485      -0.623045503077552     
  0.353820040933853      -0.394131708391071       0.223388613935568     
  0.128090939331588       0.253489947264571      -4.530057398042140E-002
  0.433598925831298        1.44977457843705       0.331020462353363     
  0.344145007210627       -1.09032391641013       -1.34036253773355     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -3.33290596714263        1.27871804569344        14.0289999432516     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   13.9158527035519        32.0187304344869       -8.42935307011797     
**************************************************
     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
--------------------------------------------------
  2.446427024598077E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.89763213604817      -0.138824764530164       6.668229799321157E-002
 -1.490931213473388E-011   7.91597060618627      -0.118991295121739     
  7.364398638091749E-013 -1.731036429307665E-013   7.88208568746270     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.41212370110220        5.46144030502809        1.61478617796763     
   6.96265549879285        5.44601153504964        4.99763284319723     
   3.21244542536756        1.44353714516863        1.32187058548917     
   7.05135414413963        1.26318948762129        5.38861166640627     
   7.17760647013919        1.72904105753486        1.50525658992485     
   3.29930330899214        1.48095836968807        5.21565500329233     
   7.06566799807712        5.19480801406944        1.46275692907965     
   3.05861346270733        5.66522143752380        5.28908039912140     
   1.25850455362497        3.52119372421317        7.03455095594419     
   5.16698226910150        3.54625562401296        3.38669939939237     
   5.23520258480207        3.40013872433943        7.27586874830019     
   1.23506451654758        3.41011397274507        3.31191795433049     
   1.27306915685497        7.53593754935321        7.21212866802833     
   5.22216910302256        7.61402022267917        3.21393290323055     
   5.26999837872301        7.51814631052237        7.22583121836092     
   1.18472367809245        7.41558309101048        3.06182815011263     
   1.51169331231365        3.41698977306970        1.48177997876809     
   5.52600078784053        3.37603330908724        5.33950761065835     
   5.02009215422419        3.60147104159209        1.34283915405352     
   1.00893332311106        3.71040404983380        5.17299467843061     
   3.28308519633843        3.07991087265341        6.93958280814540     
   7.19402032021062        3.33159403587775        3.27753659618613     
   7.21580151342767        3.53768492403007        7.48492592077258     
   3.29707172332397        3.45068129884396        3.44679841487640     
   5.33478544542356        7.29280239149775        1.40950105299632     
   1.06458911899664        7.10926094988897        5.31747545521340     
   1.12621056949716       0.147755170480194        1.31942318148310     
   5.02329936671206        7.28659903978280        5.29334646600280     
   7.14322813315451        7.26613575021550        7.10388801699055     
   3.13040452316213        7.23709272599990        2.95563109688455     
   3.13306126447931        7.35453457344737        7.59722381759676     
   7.17178756104938        7.68459162312643        3.19111737077279     
   5.04962531386982        5.42724271490835        7.19574787052354     
   1.41615710233508        5.46623031549918        3.01878848435145     
   5.59914204858967        1.52589252307232        7.58750469602550     
   1.21649425898304        1.54958659920406        3.79011947925755     
   1.17774835217923        1.57893463117003        6.85772626890298     
   4.96420008398659        1.51390207732867        3.27229575177312     
   5.23465723610992        5.47682930564306        3.30590201398675     
   1.22967133172112        5.67790774336693      -1.286721002515208E-002
==================================================
     Total energy (eV)
--------------------------------------------------
  -274.051864704848     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.648007085354570       -1.04373827222894       -2.43081148627683     
  0.583430627604200       3.365911187555412E-002   1.60846515496923     
  0.247567201152565       0.682728160400710       5.948485949318056E-002
   1.01096775222316       0.576109274568332       3.648081609278354E-003
  0.249579553913576       -1.14697005725650      -0.500387773337457     
 -0.663649664891830      -0.105621025431589      -0.181612465906942     
  0.487837560975979        1.05221365475478       -1.07391333903819     
  0.498978647663732      -0.712669448868039       4.946645178172986E-002
  0.118857234152859       0.352973762678377        2.79573694978548     
  0.896038657823076       -2.16022706471846      -0.467159043572076     
 -0.228074448496291        2.27098018299158      -0.614531043135286     
   1.28897307381738        1.70628373089970       0.246849261891458     
  -1.73774156774552      -0.892952035908574       0.722308129804657     
  -1.15314037059691       -3.02536601483044        1.61389975387957     
 -0.866952721244667       -2.70105439826759        1.98867693373183     
  0.239802344926374        1.43855239849988        1.50967299948872     
 -0.328573114994066       -1.18118155556695       -2.01110815715014     
 -0.271474752023749      -0.482503617807318      -0.522847043110287     
  0.342167749183230      -0.425659611160418        1.00535019590287     
  0.258588903010394        1.18017159698161       0.736358630829844     
 -0.374188620466929       0.850613110201573       0.611370931497634     
 -0.340172785237259       0.498744083673323      -0.425494585689936     
  0.534762126495124       0.115487197761483       0.276724463767712     
  -1.94541266619378       0.201843232162366       0.834193649916659     
  0.189598351279822       0.227275651300699       -3.14603376662078     
  0.965814037612115      -0.239283894142176       -1.29670735470824     
 -0.217386512528405       0.299867320437934       0.429417281997075     
 -3.484359803174934E-002   1.37793921355413      -0.620130009187533     
  8.305656486982209E-002  0.145952181633155      -0.239781650902592     
  0.548456907263650        2.18137612035416        1.56410034909353     
   1.64101711244873       0.888051301515348       -1.29357511127740     
 -3.364055275674793E-002 -0.633081747032617       0.688096726581443     
 -0.116649181018449      -0.376749570166553      -0.179195096787158     
  -1.44467196230269       3.932536755774641E-002  0.487316077541855     
  -1.05902622765560      -0.594876225923814      -0.688354524938747     
  0.501726402301382       -1.36915946997999      -0.591294369757457     
 -8.484126270300961E-002 -0.686018794884833       0.121519819788678     
  0.213234059424130       0.828306687449401       6.864265563169165E-002
  0.345922223010654        1.39511532323194       0.328725691167479     
  0.302723973468005      -0.570834192443825       -1.46953927615488     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -12.0683393701132       -1.63478331294656        14.2680493132544     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   11.6444346852947        27.6435674573663       -6.72635217070035     
**************************************************
     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
--------------------------------------------------
  2.446427024598077E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.86920785022882       0.109803253755027      -6.797164781853410E-002
 -1.494206885618431E-011   7.94549416606341       0.170283802614271     
  8.444514276906504E-013 -3.283313741527250E-013   7.96651857360120     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.94623956666275        5.67499240826828        1.69139607405617     
   7.15803695659527        5.88148357369948        5.75399185241104     
   2.92817556500164        1.72164212840372        1.44414422221857     
   7.03953776885697        1.91466606959599        5.38994400070789     
   6.96544257458686        1.71128148094554        1.63351125208250     
   3.12469006203655        1.72674560516653        5.37630956897995     
   7.01577234426800        5.88815633717185        1.72077346408452     
   3.13382776591560        5.40434215341286        5.30163146188433     
   1.25849766288176        3.66036298901376        7.41177321687237     
   5.07210504108323        3.73063642929254        3.48721405511843     
   4.97350959110654        3.68751728731352        7.40657972942113     
   1.13778085078283        3.45521328514183        3.40244446359753     
   1.20827535848480        7.59322738327760        7.49822700501585     
   5.09001541677316        7.64032500394570        3.63135307926997     
   5.00813018463917        7.55115945159123        7.48094390385406     
   1.11950748568717        7.32180230697194        3.69867975161693     
  0.844209203007889        3.09367111982635        1.23419460436681     
   4.94998404886994        3.95531406684042        5.49654551642754     
   5.20896698332207        3.39848158158927        1.37993930784906     
   1.83346794331982        3.61263881936504        5.44579944338623     
   3.13199989403078        3.88374643098652        7.73762922400683     
   7.16608800698727        3.77822130033615        3.69873388194860     
   6.95488614699782        3.57339428627572        6.98020581144855     
   3.24584172567923        3.27393408189524        3.24652754731062     
   5.19408582030585        7.78186626192544        1.52661513333356     
   1.41555611578800        7.28834111105766        5.52870511068194     
   1.04604640425114        7.47878305409608        1.66950934364019     
   4.98753672619139        7.26986538157705        5.57788881382827     
   7.13547159285771        7.68317154674033        7.40535866609412     
   3.07439048437896        7.78304901345247        3.67425114327550     
   3.19691310315046        7.76886476370656        7.77090826337490     
   7.05076656848616        7.38613301861104        3.69914302543313     
   5.42537648528329        5.57330232991193        7.73971321064965     
   1.25053730193743        5.36752819398237        3.29146289584714     
   4.73899436172644        1.64970527297022        7.02587974838520     
  0.900248565591628        1.36641654865819        3.50280990165510     
   1.35096387912526        1.69764653612407        7.04116724395474     
   5.27046528370334        1.55191196252474        3.69778686699360     
   4.89448942225587        5.58387366179049        3.48429335091955     
   1.06073046243839        5.52685964173409        7.56295943618225     
==================================================
     Total energy (eV)
--------------------------------------------------
  -274.559578622164     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.866713003313965       0.328675024133229       -1.10927778771424     
 -0.784318686002896       -1.29075099016110      -0.348005039475915     
  0.534071909959858       -1.12927298787282      -0.511738019691192     
  0.277556182866661      -0.946137268579517       0.314814354509461     
 -0.175795598904998      -0.798379171818617      -0.500264000646742     
  5.066421338045439E-002  -1.45643468657124      -0.988870244086319     
 -0.126954407249253      -0.631882196676885      -0.879702680433195     
  0.256078152952117        2.02425992502886       0.372788042796095     
  -2.30042871721115       -2.14413277838471       -1.57687526792584     
   1.64751788736855       -2.31303111376701      -0.612819338678344     
   3.05551572452538       -1.05768409799912       0.419146735688351     
   1.02971087322807       -1.25631714614993       0.723251072279299     
  0.268767512156266       0.120768750783432       0.904175316586625     
  -1.10888563630143       -1.17867023570378      -0.261410173905165     
   2.05343310410869        1.17763277002127       0.881854110853218     
  0.789518967605150        3.18444011412416       -2.13985134544372     
  0.427921962736827        1.02659698487453        2.62414618425151     
 -0.178165566609905      -0.536060585275183      -0.572431038547418     
  0.125250727552985       9.142769462620186E-002  0.717613308604598     
  -2.41587558984510       0.325278677068414      -0.654874544231769     
 -0.171982220325403       0.463741548439121       0.598847916872705     
 -0.844206890173811       0.153246795167019      -0.215083512163703     
   1.00150968406069       0.371649318034653       0.807217111155184     
  -2.27585415134653       0.629011511215447      -0.164323818222530     
  0.136461714843876      -5.618431009431208E-002  0.558978338132362     
 -0.323022125041538      -0.244536779156024        1.96348410647164     
  0.110838374322516       0.184664289586016      -0.660288817380342     
  4.173311390444920E-002  0.113433866194831       0.109571475571215     
 -0.326080944073213       0.561776384772710      -0.163257937105094     
  0.815009792369377      -0.474009581017243      -0.938072446188311     
  -2.57042245953471       -1.40883257432229       0.153057887173869     
 -0.470875367266687      -0.407104611443985       0.147180312101905     
 -0.932314334629911       0.783226539053066      -6.854645638707205E-002
  0.376817234575856       0.830856215754899       0.138043364681996     
   1.40405117371720       0.640192028510691       0.847691400693946     
  2.700614803743060E-002  0.979840875136836       0.333507345534307     
 -0.321648297575578      -0.613865435844179       0.406695995780344     
  0.206821709669989        1.63417587685644      -0.130879338890424     
 -0.246179730848570        1.29923329432773       -1.14867661222850     
  7.522173570786092E-002   1.01971013371852       0.623219486907663     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   7.84980515091874       -9.58652224649771       -25.7762656170452     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -12.2927109114957       -8.13226139490137        1.87447925392572     
**************************************************
     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
--------------------------------------------------
  2.476954045118349E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.87509178589814       0.112647556209056      -6.716468559335262E-002
 -1.492623717717607E-011   7.93679967563057       0.170271857111437     
  8.407204687811494E-013 -3.365020575672491E-013   7.97653102595925     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.95179470178326        5.68285733710113        1.71228948202957     
   7.13846286159807        5.86428079914915        5.76988369002525     
   2.90570880451991        1.71300692723210        1.43357358968555     
   7.04375373276931        1.88745846882828        5.42166144107584     
   6.97023781896926        1.72499323715047        1.64376432449278     
   3.13247740424360        1.71278009246560        5.36297159509887     
   7.00468736789541        5.86359142869526        1.74199104263394     
   3.11468364846969        5.41399157704358        5.30116063415894     
   1.26929053108476        3.67130337928928        7.40235373612982     
   5.05966793259125        3.74509498124776        3.48922919804261     
   4.99745160883744        3.69493936664203        7.40911787648031     
   1.14505449109118        3.46541295497400        3.41363140237158     
   1.21118053633277        7.59191884454347        7.51820137012803     
   5.12206309977511        7.62187216040006        3.62444871515532     
   5.01236640673873        7.53259166546558        7.49208224460962     
   1.10791335870349        7.32431173691581        3.66543914251908     
  0.824014560323874        3.12495537534721        1.23795765329229     
   4.98095204993185        3.91516480391074        5.47764133331063     
   5.21951581478238        3.38820458226890        1.42016942593157     
   1.84026687810210        3.63213182038769        5.47559313584594     
   3.14017525483034        3.84889154081624        7.79347912579738     
   7.17183285579989        3.74664184291890        3.71668388600997     
   6.99500162688467        3.54697357357611        6.95159064042180     
   3.19478661710609        3.25293496436703        3.29695170749503     
   5.25804808170197        7.76027273156426        1.55026817713915     
   1.40184793272656        7.26332701596085        5.54078605909309     
   1.05115825407490        7.51326059533350        1.67307669599363     
   4.98576818733114        7.32446842044781        5.57830967708130     
   7.24830138185387        7.71101938440095        7.40852026710785     
   3.09336486094903        7.84224783391962        3.72888799194493     
   3.18953052044255        7.73514820163269        7.83977369066903     
   7.04398770322430        7.38832138351525        3.67982413405952     
   5.41570456700615        5.52906385233481        7.73743939616038     
   1.17432537919951        5.32987800478142        3.29428449394776     
   4.68919197827190        1.64203374179347        7.05780436400904     
  0.875926549233263        1.35518773232362        3.55842712601401     
   1.32371973360757        1.62629027773791        7.04483006701396     
   5.27585787248248        1.60275793924623        3.67850629553364     
   4.88757957548906        5.57416102027533        3.48408452173239     
   1.06803991297279        5.48554900453699        7.55630688957450     
==================================================
     Total energy (eV)
--------------------------------------------------
  -274.402755614377     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.687822299586191       0.230858199422704       -1.13025781817372     
 -0.547240035777723       -1.15799570027782      -0.475966957290552     
  0.680465050714056      -0.926686344517471      -0.411453991315001     
  0.155490353920075       -1.10432730835944      -0.114104702752542     
 -0.165627591596040      -0.755940594836283      -0.364945966527355     
 -8.085156848801828E-002  -1.33691872826045      -0.832417346268452     
 -6.131983671209598E-002 -0.718146779653077      -0.980016553799174     
  0.606478914575731        2.03176768149635       0.441999546646852     
  -2.27578514381741       -3.25819060223380      -0.966404100751789     
   1.58306936136440       -3.45521727806084      -0.740229452287589     
   2.38968740242585       -1.78370081616615       0.463213685961926     
  0.782754132915927       -2.30911140520390       0.614507375889253     
   1.43666214888838      -0.230868581572896       0.483269972996416     
  -1.75891233760537       0.109469407435107      -0.154272898553409     
   1.73325903449697        1.54761219873663        1.01789740460229     
  0.968575621020938        3.16959762051415      -0.774265517695809     
  0.557491103299342       0.996373342735739        2.35604481767747     
 -0.451537188577493      -0.189043911492498      -6.978705788512574E-002
  4.018567355593768E-002  0.357077003553808       0.234100691690834     
  -2.31071198043175      -4.407202368516487E-002 -0.655598184474255     
 -5.659056292081142E-002  0.481444910007948       0.474282168325106     
  -1.06230804621700       0.287159361675988      -0.191833985705695     
  0.837958587089312       0.738785099209184        1.11290404163095     
  -1.56393734748796       0.899166459753392      -0.360767548427752     
 -6.372446377662031E-003 -0.191173169532623       0.134571928527421     
 -0.390477171584333      -0.356244129054300        1.30667800343882     
  0.144439957841170       8.739558328903845E-003 -0.641716058389019     
  0.215752869848103      -0.206999449842682       0.377145219522444     
  -2.30401801206601       0.201462874658196      -0.181737669806902     
  0.471512777180657      -0.893760517708915       -1.26326671826577     
  -1.89622918952503       -1.52738133834376       0.135968149556111     
  9.063276946536783E-002 -0.584436484190948       0.279542327253494     
 -0.653952333270671        1.41108091785576      -2.057572475958716E-002
  0.722429865892455        2.05375416878432      -0.124839739588355     
   1.61481158709063       0.639333272625802       0.984793181100179     
  0.111826088674326        1.03364223803343       0.159367003364365     
 -4.706615382598721E-002  0.317531052477116       0.305325273607278     
  0.208400100545913       0.818759678100665      -0.115312782660644     
 -0.338866355109073        1.84056696192257       -1.04716475534757     
 -6.357868092935183E-002   1.85165308356764       0.737553900201907     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   8.61088490142309        1.66012406898781       -33.5441076575452     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -13.8779505886090       -7.70736199376962       0.646517453517514     
**************************************************
     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
--------------------------------------------------
  2.476954045118349E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.91674994753920       8.267505905722586E-002 -6.569762971190753E-002
 -1.485035593040659E-011   7.91103064781079       0.124556614121818     
  8.251218063119948E-013 -3.086630367840264E-013   8.03096738235830     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.00890522706438        5.72716685290056        1.76106059016291     
   7.00922214215060        5.68368501850904        5.79539369925965     
   2.81592172174993        1.58918131662325        1.32472655466158     
   7.04405055049147        1.58645032476342        5.58364011248689     
   6.97760386897859        1.75474659276635        1.68018008409005     
   3.18401971926233        1.52933692110995        5.20530066421923     
   6.91220118702373        5.57740874491433        1.78193548697742     
   3.03412999999051        5.63226601799648        5.28380389781363     
   1.26514330347259        3.58562891409932        7.34752128020407     
   5.06989982002164        3.62873336014954        3.45514958602648     
   5.23009566559139        3.59960326108802        7.44224892056658     
   1.11283047753966        3.48802415987414        3.49475023838925     
   1.26547717591998        7.52087237446281        7.62937939956802     
   5.17623030588170        7.58613887714093        3.52347041780555     
   5.06852363687657        7.53226930176319        7.62558443903921     
   1.10740607005588        7.56124598321900        3.46879212621439     
  0.985459956416420        3.58861561597281        1.63084687384486     
   4.89807518589075        3.75900310315777        5.54891239840899     
   5.27583337000335        3.57222228210037        1.53862373504652     
   1.31047527598822        3.68070479578667        5.39419497252257     
   3.17348722855675        3.71558777861966        7.97939315329119     
   6.97836178015275        3.78871208743256        3.65546971483656     
   7.27479382771178        3.62939505831131        7.18327849918951     
   3.16331633770041        3.45803942988101        3.33489108717197     
   5.51144194830080        7.60782419687949        1.59302318488051     
   1.20205988381535        7.07854058663089        5.57512460231434     
   1.03709736484064        7.89128935522939        1.52173982518019     
   5.00172483742432        7.53637544041057        5.58288838835499     
   6.81514377864062        7.91025139681242        7.39300605057765     
   3.15078876832375        7.79884650708634        3.36703566671579     
   3.21647617407339        7.17348428570512        8.11290638719532     
   7.14856531831279        7.23908775428996        3.67296170643364     
   5.26991637116906        5.65304398590987        7.71237629145789     
   1.16212088514119        5.62086124487807        3.35747435446618     
   4.85839083377565        1.65432594096256        7.54943245549653     
  0.940839182122835        1.60067899432488        3.89394993540661     
   1.31779899188466        1.68571684565829        7.21619116150051     
   5.32405627501620        1.65897940707416        3.57251812719607     
   4.73904253013898        5.66377096689289        3.22718577165204     
   1.04635176103475        5.63463682757875        7.76788516535938     
==================================================
     Total energy (eV)
--------------------------------------------------
  -274.830125046672     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.721096837151829       -1.96943460352486      -0.870638397119858     
  0.496132430810219       0.216666393578178      -0.775558669504372     
   1.52109778953581       0.955056276535845      -2.738554383244084E-002
  0.126253703216534       0.581934240103248      -0.656572291782449     
 -1.822626500211081E-002 -0.231204941683553      -0.723945396086248     
 -3.729389932373074E-002  0.397443831362029       0.517296697844589     
  0.713253967652455      -0.222251417262327      -0.771290738845582     
  0.480557137777500      -0.494365405184676       0.325431411526592     
  0.845779715238741        1.87988198193598        1.73187617027611     
  0.222700009185595       0.131615359636754       0.637671780259953     
  -2.18672201296615       0.279789367817321        2.51725432463795     
 -7.282143174432175E-002   2.11579432336857       0.141537846755522     
 -0.847201088534414      -0.238507673767552      -0.902283315681858     
 -0.705172955533539      -4.671098483811794E-002 -0.146968095710100     
 -0.940191130116637        1.07005735074174       0.477544511177089     
  0.358013177438627      -0.446429371591193        2.13543877883708     
 -0.407325063811831       -1.01571870646104       -1.09634837261726     
 -0.273091458929417       3.223067531470357E-002  -1.19844721100549     
  0.631470649780494      -0.113291669264910      -0.673799194391068     
  0.713756748120691       0.544475586935819        1.13230049748875     
 -0.136319732281128       0.152109662408731       -1.36273354412990     
  0.885238379838171       0.309741486334366       0.229264076863295     
  -1.71017178625691      -0.495574057121268       0.201871665396521     
  -1.12568837432572      -0.569599892441088       0.101771496391509     
 -0.385492304291623       0.495708760753302      -9.955330908308879E-002
  0.130129383514696        1.34158653030858       0.149458336880269     
 -0.751282004099601       0.134699702290828       0.488012064164754     
 -0.783972552794573      -0.275729460908034      -0.135363478205052     
   3.92961438001758      -0.356568066241329       3.952890720326348E-002
 -0.475610468041873       0.204677694612968       0.159803315799397     
  -1.22969672108566        2.05069660865654       -2.00715595455654     
  -1.01187300089882       0.659608915007290       0.325126180458952     
  0.734615331057381       -1.84721401931103      -0.250275566379424     
  0.738161550886080      -0.749234363810228      -0.289535993417174     
 -0.152725018636546       0.246055753668419      -0.435242526511198     
 -0.109690265594179       -1.22311322519945      -0.784732678160864     
  0.471857478097087       -2.17062088191157      -0.166054820639276     
  0.201746097935644      -0.155657288792617       0.442537380388663     
   1.32014241789754      -0.742309197419616        1.58313533518852     
 -0.443322755480623      -0.437958249848332       3.255151565336446E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -26.1066321042372       -17.4152004022591       -39.9647569650409     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.12049815686314       -15.9554589039785        3.30930750650247     
**************************************************
     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
--------------------------------------------------
  2.476954045118349E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.91583809312215       7.455186589366751E-002 -6.075268615128416E-002
 -1.484528660411220E-011   7.90777835307207       0.114455719059160     
  8.254695058873040E-013 -3.082167550597063E-013   8.03649944670353     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.00590022418932        5.71607584961976        1.75577970939889     
   6.99118331247518        5.65947707889943        5.79283104658802     
   2.82050599533536        1.57370857437987        1.31067774220353     
   7.03341854188945        1.54455249044760        5.60353973001409     
   6.96812585470723        1.74641242842430        1.68582710876381     
   3.18710713164302        1.50554558407629        5.18770834605640     
   6.90030021459453        5.52640447432033        1.77880065729886     
   3.02663224645576        5.66414328371982        5.28366591630664     
   1.26538720858924        3.56988509800620        7.35930795760336     
   5.07125499779139        3.60116950564700        3.45303287614225     
   5.24534524766105        3.57654345962708        7.46120193014612     
   1.09215908060568        3.50345503323079        3.50623140737791     
   1.25893269445558        7.50355901628902        7.63354818221922     
   5.16737903588184        7.59344489362988        3.50938297349351     
   5.07091090662641        7.54843607916369        7.65520676489065     
   1.11816361277276        7.60291680530697        3.46384463235093     
   1.00434915394400        3.61733231909050        1.63775780482919     
   4.85728449337543        3.75289994899644        5.58644065530041     
   5.30641771718304        3.61465331183687        1.50573694815013     
   1.24716614583041        3.69555686469636        5.38373540309760     
   3.17117589307763        3.70224691316654        7.92901811417821     
   6.99145960007866        3.82564212590795        3.64333677370510     
   7.23425298872288        3.63415562751983        7.23487254532805     
   3.19947862531983        3.49310669719068        3.31714037619115     
   5.48966975617312        7.61463739338906        1.55942657296702     
   1.18274778129062        7.10859388993303        5.53895252759615     
  0.997917914644691       5.464413460433934E-002   1.40990457772294     
   4.96796799471294        7.54129422600178        5.57433444913724     
   6.79007319481481        7.91053481091313        7.38828258467527     
   3.11238469230527        7.75265093555281        3.26615947938010     
   3.25411167405569        7.16253998099636        8.05809774826655     
   7.12845644147931        7.23460190086284        3.70869994078743     
   5.25758808528526        5.61037015673990        7.70732875518144     
   1.22270481896977        5.63436291052237        3.36255196428959     
   4.89631001210488        1.64836208803596        7.60992765809901     
  0.975764010461539        1.61809657655222        3.88937301838109     
   1.35989959078503        1.72157477181495        7.25354226268139     
   5.31890233646321        1.59339569232311        3.58439194519293     
   4.76286579106303        5.59775902280868        3.23216971279020     
   1.01294958845846        5.61758204671554        7.82408339690762     
==================================================
     Total energy (eV)
--------------------------------------------------
  -274.576984259576     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.447216884147565       -1.83613922455767       -1.14693274043206     
  0.463425699251213       0.320394811512504      -0.706357264823603     
   1.52367832815142        1.05895562799846      -7.830128617399143E-002
  0.295730625903548       0.662504821858797      -0.825947495559725     
  3.494210659759443E-002 -0.214715300167815      -0.778751584831627     
 -7.407710412680885E-002  0.463198923049195       0.625432852565224     
  0.806734020458859       0.290957332630241      -0.803079994270592     
  0.550831246011590      -0.640581400041879       0.348702107385730     
  0.419741262769990        2.76174057154291        1.46428938059848     
  0.509714713226010       0.408332363888840       0.550993591201386     
  -2.54713443469144       0.715774923773600        2.23087333145565     
  0.330107704766211        2.36824439387726      -0.345628696340963     
 -0.805430505542942       0.209517615954466      -0.732278298652919     
 -0.615774604782280       -1.41853877063488      -0.121760067890170     
  -1.31370701177907      -0.153155346802980      -1.489819879837211E-002
 -0.443758966223599       -1.38173845226641        1.84330865020676     
 -0.383856160656022       -1.17667082758592       -1.09732379760484     
 -9.228315269776644E-002 -0.203409773024903       -1.51668086568595     
  0.523853914918049      -0.468615495259214      -0.113478365670697     
  0.790843302395945       0.575417297084159        1.78451391502882     
 -4.579888020494217E-002  0.120400415739474      -0.966951254991554     
  0.631355393071330      -9.160231840994801E-002  0.326097094587648     
  -1.07377296673787      -0.692849468985131       8.501215449807943E-002
  -1.78608645848743      -0.905510111570935       0.210880701394102     
 -0.136140541216940       0.294891957854058       0.482007001121699     
  0.240577375348699        1.30019035063129       0.681021951477770     
 -0.602563182184473      -0.253384622157026       0.125730702108755     
 -0.753132367165728      -0.210051811269151      -0.116671042646094     
   4.84475022588223      -0.404574184452984      -3.970438678561199E-002
  0.132347075134774       0.519257399001828       0.501266631328623     
  -2.21142575617822        1.70238881274131       -1.44282690686366     
 -0.741188912037432       0.723548687768314       4.141883871863841E-002
  0.816973065064368       -1.01346192962895      -0.315218521614915     
  0.318623098671265      -0.405493533539295      -0.240421481447469     
 -0.274387326070816       0.330735144144591      -0.464240938222498     
 -0.279283322812847       -1.23417631925113      -0.563668308667277     
  0.321312805888930       -2.71758716578357      -0.398183699212028     
  0.236070541737096       0.961887547485918       0.395880881083120     
   1.14859218774242       0.157816146490831        1.45236493357795     
 -0.318801474031276      -0.524808638030144      -0.322864730682828     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -16.7716680016226       -11.9882605122199       -42.0344950995779     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.42166156905146       -17.0798994111962        2.07912624693508     
**************************************************
     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
--------------------------------------------------
  2.476954045118349E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.91512539392412       6.582431829151669E-002 -5.429476917686167E-002
 -1.484942087653031E-011   7.90514476249399       0.101879769903736     
  8.277871327755529E-013 -3.173656830003873E-013   8.03971691890008     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.00051315938398        5.70019625467201        1.74775946648935     
   6.97492099632811        5.63756813051334        5.78675141940830     
   2.83058158864448        1.56132718020306        1.29588763710525     
   7.02259055083184        1.50434761368524        5.61919434350426     
   6.95825887850523        1.73643024771272        1.68950542489995     
   3.18873539410246        1.48450894027426        5.16902150197048     
   6.89093960582331        5.47425740314708        1.77258548581688     
   3.02128996497897        5.69497027195897        5.28229375126254     
   1.26596675616169        3.55885284060458        7.37252962792888     
   5.07346376541730        3.57460945881288        3.45249736764775     
   5.25404355536782        3.55637289486213        7.48069246066891     
   1.07082101986462        3.52591531546708        3.51645736921926     
   1.25092429658092        7.48852705945150        7.63052950037852     
   5.15836475390910        7.59645056878548        3.49231067949279     
   5.07078076327402        7.56567442850143        7.68135065712225     
   1.12874389148555        7.64036666356987        3.46096185597429     
   1.01955702343486        3.63113661550734        1.61914974933005     
   4.81373310147012        3.74274748140492        5.61010951997412     
   5.35071419343695        3.64600430784852        1.46421490912378     
   1.19852162835280        3.72242780807064        5.39953462891469     
   3.16682314354584        3.68905881620320        7.86236678909565     
   7.01618333346982        3.86101872641389        3.63676102217860     
   7.18244987372489        3.62551719694051        7.28086783626970     
   3.21312076917843        3.51436805795742        3.30209883089075     
   5.46800212799488        7.62552518786560        1.52861579319150     
   1.17007732721230        7.16071795608258        5.50821783357114     
  0.950243387647130       0.123049103666779        1.42450480256740     
   4.92216639243941        7.54508330691885        5.56228028862032     
   6.83166793201515        7.90689639739185        7.37931354131334     
   3.08075832040253        7.71284395363448        3.16720746530628     
   3.26710730221467        7.17779614996593        7.97707578342910     
   7.09415487799699        7.24200188293173        3.73952641330094     
   5.25634387724707        5.55307083486005        7.69679395155961     
   1.28681641480516        5.64116779138073        3.35783965050798     
   4.92572370130023        1.64266989304729        7.66358172549758     
   1.00627088291665        1.61741227276963        3.87247138959694     
   1.40818921751092        1.72238459504128        7.28853680094114     
   5.31399800161445        1.53723667448932        3.59976403984559     
   4.80650141049686        5.53661800655375        3.25807902572840     
  0.974559447233695        5.58888582549238        7.87221849429937     
==================================================
     Total energy (eV)
--------------------------------------------------
  -274.564868407306     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  1.218583585800687E-002  -1.69692862765412       -1.46075210018808     
  0.383463351894326       0.422500711845025      -0.611156234083512     
   1.43798994043632        1.13781167098098      -4.518697283797372E-002
  0.380935397547571       0.694261595184773       -1.01769554417398     
  9.950509204743892E-002 -0.215421774404934      -0.820790590376619     
 -0.103183112827581       0.549544214880570       0.770119440113679     
  0.973421632891392       0.905668581105539      -0.874372810149916     
  0.654629512828550      -0.756022754710794       0.372075828096782     
 -5.438806010658638E-002   2.57656841606730        1.47716989288872     
  0.605075346813254       0.518794178341005       0.591481346445223     
  -3.03626354349732        1.26937616555429        1.53224096519302     
  0.775110658935801        2.24143485059380      -0.715994905642540     
  -1.22418546411971       0.433313271612125      -0.594106776138632     
 -0.623661191234021       -2.47271508900329      -2.071988011597986E-002
 -0.193331757960370      -0.742240747218460      -0.979756826883602     
  -1.20250074012866       -2.20578062010423        1.42458600682279     
 -0.333503447822604       -1.31666588499257      -0.618175006691043     
  0.219939539366329      -0.437532548755674       -1.45235513423101     
  0.243336670517566      -0.783754965987278       0.452592437874252     
  0.732323656692116       0.472369651296171        1.53565954187490     
  0.405514489595407       0.137495491809381      -0.369796494263639     
  3.436393513852652E-002 -0.439956569487709       0.324381541931637     
 -0.494325847411180      -0.894151430353137      -0.138113732136277     
  -1.77339785981406       -1.11203824470021       0.246321497212281     
  9.816693755465145E-002  7.760907494797925E-002   1.07435189412188     
  0.383593383365417        1.13674449271062       0.981128198810166     
 -0.255201156746581      -0.666572251999896      -0.160437405388985     
 -0.620393338242961      -0.171483245357930      -1.479805644478881E-002
   3.83511403300456      -0.820354160953841       0.215696027648921     
  0.545565031397227       0.741876518800839       0.787866713426849     
  -2.61807092256708        1.11369974298120      -0.761249801571835     
 -0.135034625145539       0.684816875043133      -0.138921635334611     
  0.762780205879186      -0.144220480798359      -0.332413433342254     
 -0.162331339064933      -0.323960971514911      -5.434295934275189E-002
 -0.294795937091279       0.228307028179618      -0.495930910600762     
 -0.366198932691889      -0.433200237088528      -0.287300912561804     
  0.105194558762107       -2.24982803325722      -0.591246496117029     
  0.200681488778891        1.88646901106685       0.331793459372473     
  0.692685817082392        1.01794368585385        1.05655374998746     
 -9.265654028104790E-002 -0.362855990299051      -0.619460353511983     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -15.7326102421127       -9.35830112507463       -43.3593385884760     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.918895581277393       -17.3289712430623        2.49229371066394     
**************************************************
     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
--------------------------------------------------
  2.476954045118349E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.90003490576935       1.267503629310519E-002 -3.538829228633581E-002
 -1.493178246424469E-011   7.89831046344085       3.984436182951389E-002
  8.411296840756672E-013 -3.303314705986110E-013   8.04599359409937     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.98227864897767        5.58372462433436        1.66021171522273     
   6.89001497048406        5.54465350795131        5.73307246177450     
   2.90160119747801        1.54546530216136        1.22832082881730     
   6.97626593225732        1.35091849577018        5.63585270634904     
   6.90683913401726        1.67750495276247        1.67184594571801     
   3.17800982623690        1.41612379190377        5.11649330023904     
   6.88524292593819        5.27567608878404        1.70548313387772     
   3.03386359866674        5.77989862530454        5.27395175686033     
   1.24854468079162        3.55880006088456        7.46061138150323     
   5.07821506201188        3.47703420096872        3.46219762979469     
   5.21128202727252        3.49438087618878        7.54518867786514     
   1.02519875543062        3.66297920361033        3.54970261201123     
   1.16268343114357        7.43981745198649        7.58819955032166     
   5.09197060720614        7.53696945242998        3.41096158097016     
   5.07475581611344        7.60543601905442        7.72230395027638     
   1.13779347485185        7.72138945515042        3.46065389453647     
   1.02646462382775        3.49642226687686        1.44778369911379     
   4.69156780000078        3.60836088935038        5.51085913418124     
   5.45988983047574        3.56047805695628        1.43975260789220     
   1.11979586384603        3.92338620188162        5.60322289229569     
   3.13597355220427        3.69034572488359        7.54809771417079     
   7.08369743215338        3.88934143278499        3.67161621020261     
   7.10740514041240        3.40608479752929        7.35532410345602     
   3.03706942665294        3.44061266684304        3.23969950343895     
   5.34878550854273        7.63628844256865        1.55439066227564     
   1.20943630726880        7.48491651127575        5.53661353882999     
  0.792610666521277       0.244233365453496        1.46722008937864     
   4.68051268033315        7.54865698742695        5.49319268845449     
   7.31548209673990        7.69453596233428        7.39512406275267     
   3.10796068224447        7.66862878659736        2.90417721238766     
   3.05822616081500        7.34285040867933        7.55839319875537     
   6.98137459592903        7.37386921887791        3.83270090975461     
   5.31553869986594        5.44819985793916        7.59730640856914     
   1.43712033774918        5.65625681625426        3.36772873762682     
   4.99596547575095        1.59675886629399        7.79941617639047     
   1.03682918027372        1.70480078092377        3.77007609651080     
   1.59546592158846        1.46506557428955        7.29427735000315     
   5.30178169387216        1.63337064688073        3.69286033570683     
   5.03163266710998        5.47869740877119        3.47994732050048     
  0.846489147797829        5.50888592004993        7.94374959119857     
==================================================
     Total energy (eV)
--------------------------------------------------
  -274.011031245569     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.657976049949896      -0.872618875592172       -1.40942942074958     
  0.323848114076021       0.187175350913944      -0.516617412055568     
  0.353202538329285       0.978672656004625       0.445901340165184     
  0.526479987770680       0.528694221504806      -0.618857848195629     
  0.578837508517323      -0.117527654145237      -0.435823656734897     
 -0.729959090058045        1.32173041083862        1.15452814134031     
   1.41461375818483        2.38913553965726      -0.920446983097986     
  0.350976874684713       -1.16178929116113       0.798500973140824     
 -0.822623370479399      -0.344501128836938        1.35218663853701     
  -1.24179043210482        2.42156752389725        1.30493169510320     
  -2.39952421818873        1.35553122445852       -1.13077583617930     
   2.64346244186683      -0.276662605238001      -0.348379639215814     
   1.76050042740494        1.18402184153725      -0.105171216939736     
 -0.261559569026182      -0.420774432489035        1.78520760305221     
 -0.245735277279305       -2.73708333806693       -2.64748981948755     
  -1.34730382092556       -1.89046361820461       3.497794581370326E-003
 -0.340680030205080      -0.599379638202403       0.576517094641600     
  0.915207415315493      -0.384678045062645       5.245183423437575E-002
  -1.40698227055876      -0.670694874843950       0.663590915562849     
  0.343953010658444       0.256972693302509       -1.10172961806703     
  0.217484235077810       0.363401462000031       0.774995960783108     
 -0.705514696040405      -0.625708146297984       0.373713838225735     
  0.500745431921094      -0.749491957981602      -0.488964730432266     
  0.427557516792825      -0.265073790273991      -3.211698289692675E-003
  0.520703687378483      -0.514250551861392       0.103241630536195     
  0.292148890877846      -0.587110597157563      -4.371486269182320E-002
   1.26246641046746       -1.91093477545386      -2.205410231589015E-002
   1.33772960906883      -0.206722465507485       4.451991391009542E-003
  -5.14739640525522       0.227755704951437      -4.478825659476855E-002
 -0.454645231459113       0.438783096171929        1.20932193057193     
   1.90140451455138      -0.815854619521663        1.15869067810573     
   1.42586838956729       0.210038129947919       2.572999951470604E-003
  4.566029810681646E-002   1.23227555050665       0.243051881693037     
  -1.22720012218812       0.577425061198036       4.972773370831404E-002
  1.790216172547863E-002  0.163601924170906      -0.621137629068584     
 -0.618998706911907      -0.239849248621291       0.287568513759562     
 -0.770786608194337        2.12267912794741      -0.626670670156153     
  0.128137378060457       -1.02485151657659      -0.507783068190386     
 -0.732009246669802       0.458926377405299      -0.328764489903082     
  0.504680562748522      -8.434657145074968E-003 -0.422402067348101     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -1.770049293336838E-002  -8.61571492119237       -52.7407783491000     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.98904573472189       -18.5122398846482        4.01306450475709     
**************************************************
     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
--------------------------------------------------
  2.501865913535284E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.89389603197570      -6.054623833662372E-004 -3.272664229298416E-002
 -1.493422537724019E-011   7.89743756153611       2.554590430684264E-002
  8.401497139493841E-013 -3.355633536921036E-013   8.04189327782604     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.98566989894713        5.54913387584661        1.62564457111639     
   6.87095835103965        5.52296307725777        5.71146585950349     
   2.92311128186515        1.55524078977816        1.21306812639910     
   6.96506848706809        1.32462543679470        5.62412498996052     
   6.89967990828561        1.66338379062633        1.65972912758120     
   3.16999873041954        1.41294785918142        5.10778782332117     
   6.89568300947551        5.24527039089002        1.67710711017327     
   3.03835612216575        5.78615559408478        5.27186304130299     
   1.23767574029777        3.55927760673272        7.48660876965422     
   5.06940024161945        3.46654053729600        3.46698727717410     
   5.18235053358926        3.48855669167288        7.54874478519359     
   1.03308482968248        3.69710974509463        3.54981358522521     
   1.14002220188800        7.43790121627670        7.57421376916934     
   5.07354782981368        7.51595071890092        3.39725998784060     
   5.07707374668081        7.59888357963905        7.70903310814701     
   1.12841899558468        7.72386164224703        3.45957938479557     
   1.01214374622653        3.43243568853976        1.42365923691063     
   4.70079094339880        3.56068199873985        5.46375310762080     
   5.43125434347109        3.50854571953417        1.48661894074740     
   1.12109813526743        3.97878433783444        5.62490227560868     
   3.13565347535371        3.70816702777344        7.49241105580134     
   7.05384958203191        3.86903184983621        3.69138001168714     
   7.13081306083724        3.31738944201685        7.33244045211164     
   3.00003232936692        3.40739877213714        3.22674078734601     
   5.33108039321651        7.61808877317490        1.57281424440890     
   1.23709380064959        7.55309838084108        5.54679905680873     
  0.803686587200305       0.199577990393847        1.47960492018663     
   4.66208133531767        7.53952578230661        5.47469351749063     
   7.33149576553140        7.61589633688603        7.40680581873095     
   3.13082148189481        7.69151922290567        2.89058694177421     
   3.02585706897878        7.36730575474512        7.48848788499850     
   6.99738624090292        7.42199799721765        3.84301415743049     
   5.32966872395247        5.48280560284474        7.57884711381705     
   1.41857912730695        5.66676728459188        3.37405034305727     
   5.01198007983987        1.58368026859512        7.79503465348584     
   1.01818107455892        1.76398442097393        3.75617172549304     
   1.61493949126724        1.43414945622354        7.25551501829878     
   5.29538965390909        1.66188979581828        3.70594192077515     
   5.05536533116745        5.50915472560542        3.53125733256896     
  0.835893995869582        5.50934298280205        7.92958773825218     
==================================================
     Total energy (eV)
--------------------------------------------------
  -273.733016858205     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.494728017219542      -0.491302678543737       -1.10729265374897     
  0.349431673610325       5.838350110127263E-002 -0.542061202653557     
  0.132830942205319       0.760776339138133       0.439292716910117     
  0.565516020806546       0.606951086799336      -0.419450648928341     
  0.820233349468978      -0.271672831295730      -0.339518313870436     
 -0.812287186425620        1.34685391621793        1.19578182718471     
   1.14002508084609        2.15055019461099      -0.795602251345558     
  0.209468197499173       -1.18844074977014       0.905796638384419     
 -0.960456870147920      -0.421699711076517       0.379968757456688     
  -1.28059480681818        2.94036199978473        1.37944857913462     
  -1.58544222150590        1.25613830380945       -1.19151722557722     
   1.88698402510420      -0.656306978491454       2.784747611342851E-002
   3.76484900882860        1.04920906079117       0.207034130375774     
  0.311403942138794       8.942204215008238E-002   2.40323311430927     
 -0.667818199474252       -2.94274738450481       -2.49545667145034     
  -1.05959859090123       -1.27649529945156       5.924053160693478E-002
 -0.275192466802857      -0.332729439743526       0.890090427139310     
  0.746649213496983      -7.290926284836675E-002  0.571853725984974     
  -1.31225726099090      -8.853585824658428E-002 -0.142646606725764     
  0.378503346483709       0.160196971468108       -1.43868018017275     
  0.325814610019850       0.352349315201927       0.987585284615230     
 -0.236473658028160      -0.485701136166499       0.136655908539329     
 -0.193935194161346      -0.439596302251206      -0.145479942247635     
  0.857670865053822       0.109403334895550      -3.109462763013089E-002
  0.667209632293285      -0.442105807633461      -0.727491334163624     
  0.125615005271217      -0.858685179484820      -0.506693360606771     
   1.04038120884651       -1.54895259924287      -0.165892500061536     
   1.56803000803053      -8.644421920808033E-002 -2.563521589670913E-002
  -7.25776127663825       0.720072837189032      -0.425168833691395     
 -0.927228431720431       0.120128998238507        1.13171124397141     
   2.83638930682014       -1.04452217099755        1.34904279143969     
   1.02390181348179       7.134775796501531E-003 -9.907530274456147E-002
 -5.998418966762162E-002  0.711030601257362       0.436753025449311     
 -0.898587623153914       0.925801301523829      -0.235636217387120     
 -4.974422165483772E-003  0.236055710500529      -0.556866140994183     
 -0.613246074071948       -1.34970584666218       0.319458088197035     
 -0.937756813098471        2.63325617014082      -0.150225455414441     
  0.138702819946743       -2.04454447091225      -0.600176143370561     
 -0.821309011539847       0.105993653718968      -0.521748218728734     
  0.521971794829009      -0.294082114408631      -0.157839807330813     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   7.19378890525389       -6.22122132516415       -51.8463205576786     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.40515951501408       -16.7340418158720        3.72363961124908     
**************************************************
     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
--------------------------------------------------
  2.501865913535284E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.87186515760748      -4.720775727152499E-002 -2.813091059166497E-002
 -1.495075026130352E-011   7.89120958366310      -3.795524193545088E-002
  8.317109905743502E-013 -3.533270827965113E-013   8.01356929861208     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.00811491156290        5.39275469031995        1.45829646611920     
   6.80630978037607        5.44065825136894        5.58368838161483     
   2.99919860399255        1.61201383307399        1.16373399181318     
   6.94758878612296        1.25507828187440        5.54550888197797     
   6.89537611605312        1.60371810890632        1.59118519697330     
   3.12470207652486        1.42837878586942        5.09732747251423     
   6.98010378011138        5.16967887676712        1.53208773401605     
   3.06325965357498        5.76370479410545        5.27338399804725     
   1.17467117668288        3.56867663339127        7.55871974309897     
   5.00273209883548        3.47650935382288        3.50326792027178     
   5.05802684404855        3.48780321833524        7.51670733102346     
   1.10046922856786        3.80835187256810        3.54256732939662     
   1.11357728282919        7.45415686285743        7.49795580515937     
   5.01536388654258        7.45502159580561        3.38114701003110     
   5.07001871127073        7.52872720540295        7.58689566174282     
   1.07485677784997        7.69325911979858        3.43294773799069     
  0.945017209170751        3.17278714726370        1.46521176420310     
   4.84615513655895        3.40843938687470        5.37990157911552     
   5.15416483721809        3.36027386498695        1.57830939940736     
   1.15699201964698        4.20926982391648        5.54384114431341     
   3.18109508847872        3.85823863220625        7.43255549174237     
   6.90703494904193        3.78793869603499        3.71621397387562     
   7.14638609727585        2.98065223929726        7.25724492069316     
   3.06260018144149        3.35759581402251        3.16897831167711     
   5.35262709072079        7.47129102485755        1.46542184401636     
   1.34499329363238        7.65212233933706        5.43224688899589     
  0.968229517832952        7.74968249687934        1.51037163545065     
   4.82934011939291        7.50545598197466        5.40325301027658     
   6.80750527588551        7.41183723653666        7.34225432324150     
   3.12142690967246        7.80410373533511        2.98203199401722     
   3.14635181350659        7.29988524194707        7.41066943129080     
   7.11107071759851        7.59945133821948        3.79104878046960     
   5.35639383760295        5.58588666815253        7.57099321591400     
   1.24397224450654        5.77836569061881        3.34399007018415     
   5.07520709803439        1.56796250138602        7.66563319992156     
  0.887777037253872        1.88083870860516        3.71109889037004     
   1.55993024405631        1.64471168410444        7.12574493069832     
   5.28445555429690        1.47769066212589        3.64396003094835     
   5.01831523350991        5.59105107623471        3.64600511710667     
  0.880447148905505        5.46549796135078        7.86064559641959     
==================================================
     Total energy (eV)
--------------------------------------------------
  -274.512993406435     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.394107268101910       0.626654019399980      -0.362392000150962     
  0.460973985150513      -2.155338218054909E-002 -0.133762390373900     
 -4.532784555346449E-002 -0.115110027879487       0.600666434442865     
  0.226056891803949        1.33995500214625       0.363424545713104     
  0.496875774746644      -0.541938422553094      -5.469444240113645E-002
 -9.648240054792838E-002   1.11008657289020       0.979119426785713     
 -0.203707302131502        1.04499728470425      -4.814462175307387E-002
 -3.004460285536327E-002 -0.626188401124684        1.05461860936178     
 -0.546548815989639      -0.981804388442117       -2.65292264142812     
  0.189390280652083       0.137046079591823       0.569375170557263     
  0.958832461180054       0.777597393721621       -1.03203001526702     
 -0.568092595679013       -2.35018682054556       0.786679136984183     
  0.153445839053397       0.981486704771429      -0.157121550414093     
   1.10201902606039        1.60454738266261       0.812279234818662     
  -3.24535212770024       -1.27641372212012       -1.24900400651139     
  0.669035376469852       0.228391928231275      -9.260828947868720E-002
  0.315420736064287        1.09648679710336      -6.985527478769249E-003
 -0.178632095843851       0.421228540205691        1.69165027401400     
  0.106349989467147       0.809003158291168       -1.25420548911911     
  4.559196516447063E-002 -0.437238070778552      -0.288659500357099     
  -1.14104434354243       7.094221950667998E-002   1.01674321412210     
   1.65120687379163       0.326757891526284      -0.401965426800852     
 -0.277342041303047        1.58193916221515        1.02396312214175     
 -0.730739573930935       0.645878976252114      -2.588370399753604E-002
  5.019059155715017E-002 -0.255338902417590       0.363422621109398     
 -0.197495508094014      -0.970978545185123      -0.108730110266015     
 -0.378637841959891       0.301313599379262       -1.00135987531938     
  0.167547676243203       5.724721058100918E-002  0.594281077741946     
   5.71321472638274       0.997302211100482      -0.911481540828045     
 -0.387955771881909      -0.531285709907331       0.486353565349085     
  -1.31055366995116      -0.226909515221488        1.01670594075581     
  -1.22299052997976       -1.53469489672672      -0.868938297923551     
 -0.667789705704254       -2.55608257050412       0.268269322011317     
  0.311695570385110       -1.28805357400909      -0.585659224312050     
 -0.742374353910315       0.102739301419839      -0.214662951218609     
  0.163490196185829      -0.594405369513317       0.190337071667457     
 -0.436839103005863       0.151582099396441       0.882316705644666     
 -0.280309333888398        1.25267665478680      -0.710093795618542     
 -0.632229272399382       -1.90187293109930      -0.734315760101379     
  0.146334417107066       0.551215781733564       0.199629889727760     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   7.78152488646450       -25.2542553325795       -41.9828603018569     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   11.4375495806644        8.52560546896694       -6.68323847629660     
**************************************************
     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
--------------------------------------------------
  2.501865913535284E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.86560774538746      -5.716442770177538E-002 -2.900428184529772E-002
 -1.493994324659496E-011   7.88692150998074      -5.352306652104579E-002
  8.313411016473281E-013 -3.530692909981582E-013   8.00263884327283     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.01283010657748        5.35367943355897        1.41227871445384     
   6.79311990680269        5.41830371721794        5.54301379192316     
   3.01666134325203        1.62437873127428        1.15211516262278     
   6.94584415921703        1.24748002223139        5.52222454512988     
   6.89848680497200        1.58463333616672        1.57126790000918     
   3.11222014596131        1.43780685459308        5.09762557702813     
   7.00268457400896        5.15995064181817        1.49296279280083     
   3.06776262041628        5.75087547102069        5.27709106441818     
   1.15967412891948        3.56805450634431        7.55994291466314     
   4.98100800354944        3.48422023428203        3.51246595939686     
   5.02876727033014        3.49197783922831        7.49463925034599     
   1.11654591693828        3.82203628113935        3.54232883863594     
   1.10996762042947        7.46458014862410        7.47678551920978     
   5.00936277750655        7.44929093996051        3.38213990479853     
   5.05474568943099        7.50382224132387        7.54145973933249     
   1.06556493615519        7.68181221230621        3.42363116627695     
  0.934191465812148        3.13635491352860        1.51264867936275     
   4.88249637770607        3.37485264902362        5.40903919069151     
   5.07511169270362        3.35071418227486        1.54267173681975     
   1.17494196737368        4.25008392878082        5.49957700337124     
   3.17814115518552        3.89696125293094        7.45996093252563     
   6.90751554845272        3.77598696239918        3.69633892012430     
   7.13276979671514        2.94441291163935        7.26356709658178     
   3.09077623215947        3.36843296761174        3.16348915483614     
   5.36928477792082        7.41915340507658        1.43085966958222     
   1.35228089635417        7.63071397934992        5.37442245058720     
   1.01825290940077        7.65719445644385        1.48985639136393     
   4.89650614882562        7.49805559236494        5.39695651241770     
   6.75786894532947        7.38952605300044        7.28978484339702     
   3.10176988541380        7.81349530358806        3.03104878327122     
   3.16757450226509        7.26989301795307        7.43345050016726     
   7.10502120619418        7.60141344432713        3.74541915505106     
   5.34478210229108        5.54447333076831        7.57912093333877     
   1.20744259246833        5.79102755621586        3.31166681098680     
   5.06809062081429        1.56750640879638        7.61287037690330     
  0.851798124298126        1.86602308383689        3.70340758718985     
   1.51830522453126        1.73862559736244        7.12172349321506     
   5.27881128341017        1.42744335956118        3.58889555686546     
   4.97668142303918        5.55826291663310        3.63872468751105     
  0.902649229346310        5.46280015525291        7.84935527268249     
==================================================
     Total energy (eV)
--------------------------------------------------
  -274.225655952549     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.450604187923617       0.991839920454987       4.293400219899566E-002
  0.456763749733731       5.094195755425544E-002 -3.026790577801021E-002
 -7.332024806247123E-002 -0.324832605733187       0.811243860198126     
  0.128744884999493        1.40806924419367       0.390942632761501     
  0.215658939385376      -0.514149696922667       2.972228006699217E-002
  1.306732793820222E-002   1.01103267451623       0.916647512800525     
 -0.425436778236683       0.969672710688057       0.206248959034657     
  1.192423248076489E-002 -0.386831562014560       0.973272227853587     
 -0.610876320439736      -0.433518825233160       -2.32323077558486     
  0.974340800942786      -2.319217493335992E-004  1.532108076958021E-002
   1.31490932635799       0.537165932858599      -0.939898171892775     
 -0.945481532904878       -2.59920956215899       0.555969431609209     
  0.136736028266413       0.623915945622870      -0.273791333567837     
   1.00341999864204       0.823689855807727       2.298818235746570E-002
  -3.61163423752906      -0.884918696016038      -0.673946314218384     
  0.990700259405138       0.456988154138733      -0.630600027704511     
  0.472965552891692        1.36589909203263      -0.649445363850587     
 -0.217072641731262       0.329734377067134        1.22620700142675     
  0.413504205944777       0.677331176443441      -0.656923159788136     
 -7.713933434342672E-002 -0.609459275419606       7.357874957032486E-002
  -1.21957243075141      -0.151034909663185       0.609205327396204     
   1.48208377179684       0.315339641382862      -0.472771190038804     
 -0.344340662721651        1.86377356236232        1.02523947988389     
  -1.54380082108657       0.519047704570169       0.136005592071445     
 -0.153551168030270      -0.151265972525151       0.891704035482401     
 -0.119517772633837      -0.721183778015152       0.609801981381396     
 -0.570244337112313       0.719281385352525      -0.914903838917891     
 -0.272740350773995      -1.223158507217293E-002  0.528187585743394     
   7.18805201504942       0.899884448015457       -1.00623457930864     
 -0.149728240532885      -0.479097089029877       0.290393818818232     
  -2.15991821161185      -8.016175565766875E-002  0.721251730270844     
  -1.47081348315691       -1.65707253174225      -0.782537578418130     
 -0.561293498052073       -2.32114294710570       2.177326212358776E-002
  0.479862058451127       -1.73921182648715      -0.446917451928380     
 -0.877899339151608      -0.164772564059321      -0.138950185645014     
  0.483125881168296      -0.380800907725144       0.294796424721619     
  3.178007528915913E-002  -1.07757580820862       0.549640771936949     
 -0.283697269172109        2.17964659512761      -0.458107661448872     
 -0.575859079281255       -1.63528088508247      -0.608613991188525     
  1.386119988099748E-002  0.584574408276345       6.508564571356626E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   23.0734140243310       -21.0453383366381       -34.0664283421826     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   14.2870580314941        13.3280293575337       -6.53340685094420     
**************************************************
     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
--------------------------------------------------
  2.501865913535284E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.85961370997318      -6.680610572272472E-002 -3.207215578641443E-002
 -1.493005963204505E-011   7.88270022601007      -6.833698746330370E-002
  8.313974388570341E-013 -3.525491442007661E-013   7.99059350118438     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.01817646901245        5.32000796752747        1.36469323003754     
   6.78337059781302        5.39761881779623        5.49827115603050     
   3.03375395351518        1.63435516981587        1.14302859378244     
   6.94531362287239        1.24305180557688        5.49424498425379     
   6.90144028286785        1.56438938621275        1.55066806396683     
   3.09938834615905        1.44985834799528        5.09942253441891     
   7.02585475895371        5.15148656711446        1.45257660977078     
   3.07063405892115        5.73868948328391        5.28118934496828     
   1.14288398067197        3.56548515018289        7.55511504151914     
   4.96290860380627        3.49153584807729        3.52031580506466     
   5.00199576770007        3.49699700147160        7.46848693790222     
   1.13023872702980        3.82952263156748        3.54405627737707     
   1.10574491394845        7.47664868332839        7.45614595264227     
   5.00789681399342        7.44378822673082        3.38050168937278     
   5.03219887481732        7.47920671252446        7.49251559434245     
   1.05712624972249        7.67218736265397        3.41316341072936     
  0.931921736367136        3.12176818354265        1.55508307272308     
   4.91202138545187        3.34348886412777        5.45717947084856     
   5.00575733773846        3.34998819258933        1.49353738908773     
   1.19187519168180        4.28033147916056        5.45606455721293     
   3.15733495624914        3.93148931328099        7.49667701250567     
   6.92960015560074        3.76942977044701        3.66985169520638     
   7.11005315520306        2.94148739777107        7.28078472506379     
   3.10037214837029        3.39319517744821        3.16702329714472     
   5.38500248031021        7.36130445876063        1.41166248324825     
   1.35148572191222        7.59514514246870        5.32483584785162     
   1.05996713454127        7.57508119439513        1.45354306805399     
   4.95847718681340        7.48530522844614        5.40070810227880     
   6.79967269122041        7.37723059451099        7.22635129280983     
   3.08527994355537        7.81771175451102        3.08350622461639     
   3.16012357775221        7.23546789769692        7.46933990860297     
   7.08081539060422        7.58478010659531        3.68813201330189     
   5.32373929843094        5.46973881384512        7.58884913553761     
   1.18111344766990        5.78612669653064        3.27286605867223     
   5.04651486526619        1.55654456497013        7.55794022345572     
  0.824187706695380        1.84176161505157        3.70077889551077     
   1.47496757536488        1.81069701472966        7.12408977489246     
   5.27058212453583        1.40833759736786        3.52518970072960     
   4.92240252901435        5.50034586036127        3.61831256233205     
  0.923319245161123        5.46929681295680        7.84067705736834     
==================================================
     Total energy (eV)
--------------------------------------------------
  -274.617505854498     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.444500844842724        1.43158139375404       0.639764655781614     
  0.492733838062287       0.153419159667131       0.132238166685055     
 -0.179988086435928      -0.402657804339689       0.983490376264457     
  9.736316515122266E-002   1.46856521293163       0.464103431933442     
  6.568959507153770E-002 -0.442852035970997       3.321932896030841E-002
 -2.008413988926821E-002  0.944576078642727       0.868022363961022     
 -0.484281838773008       0.933286141641306       0.418529051514187     
  7.078177147035378E-003 -0.215432853135532       0.854097455777172     
 -0.760966098772991       0.820625324758765       -1.76109774817720     
   1.60445848171857      -8.580457802545220E-002 -0.321703049444288     
   1.52576831657865       9.417320989266015E-002 -0.661100776581192     
  -1.20895173689579       -2.96791619759691       0.295446077688640     
 -8.738849958933413E-002  0.339867077403683      -0.438516024434721     
  0.988016820920407      -0.123593541120205      -0.457520623079940     
  -1.10246884130465      -0.938106398403879      -0.387374892788726     
   1.12478624199286       0.376810513242565       -1.04722005658560     
  0.538808718046644        1.39399630802485      -0.891033448120117     
 -0.226657153891117       0.315831535285985       0.262823912985157     
  0.616640350633230       0.518757001896647       7.460909088534322E-002
 -0.190827269443544      -0.702812480943672       0.245058466592995     
 -0.803063548832897      -0.540736908493826      -0.148064485964021     
   1.08950341327513       0.226205710013175      -0.535243584699889     
 -0.746301064430648        1.80722276682949       0.832008127317667     
  -2.01979249955419       0.282874722291769       0.373474106378371     
 -0.415593364575468      -2.302102152579076E-002  0.887552058691244     
 -4.905034936859540E-002 -0.437772551493121        1.25791081597386     
 -0.597401985663191        1.01599727807186      -0.644936012468574     
 -0.661215028451000      -7.044585554475387E-002  0.251810132988663     
   5.02704968139555       0.761155024354797      -0.477307199846250     
 -4.564039540182631E-002 -0.387710146651758       0.142423156969383     
  -2.16469133007959       9.614802629140663E-002  0.434129694509026     
  -1.42370559887962       -1.60972551284670      -0.631448572578139     
 -0.308166583687821       -1.24444695517541      -0.284728800078192     
  0.534436219735457       -1.30168773556127      -0.361418240703310     
 -0.955418934248280      -0.423218742064102      -4.375675409142683E-002
  0.667411360929394      -0.667135081537619       0.353167229365282     
  0.510114612935471       -2.52965784120168       7.959829839415544E-002
 -0.365783666541909        2.40775604168961      -0.224490255739260     
 -0.446554302140643      -0.665038397959895      -0.463656459030174     
 -7.203569987938441E-002  0.391875645921231      -0.105067370280257     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   12.4276279019167       -9.46192475673812       -28.4718603824193     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   18.1512039239879        16.8185307160654       -4.97740525017537     
**************************************************
     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
--------------------------------------------------
  2.501865913535284E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.85278676471348      -7.588171726015804E-002 -3.511683520415720E-002
 -1.492244423364472E-011   7.87711586931610      -8.425369388774012E-002
  8.310324798275598E-013 -3.530350626630448E-013   7.97663925000043     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.02564136228627        5.28984309258946        1.31765427293058     
   6.77508607058085        5.37597929692193        5.45092242378825     
   3.05032190019034        1.64173642474203        1.13736715500699     
   6.94573578922751        1.24248650823349        5.46505438528923     
   6.90285505600081        1.54308855562772        1.52932437623824     
   3.08591789145351        1.46368235970558        5.10250086997528     
   7.04602594209730        5.14495730343817        1.41241914933817     
   3.07236254784515        5.72597772232766        5.28478682094105     
   1.12349183744453        3.56513328109257        7.54285417185723     
   4.94678823919475        3.49670585127612        3.52638779981488     
   4.97858789968183        3.50077480308734        7.43945296524740     
   1.14181820529273        3.83108886035520        3.54435079646100     
   1.10143037433876        7.48801746198229        7.43380102211832     
   5.00809921337455        7.43820963726030        3.37451261571174     
   5.00606988081236        7.45281401444629        7.44122300768398     
   1.05151457214293        7.66354738432565        3.39792406735798     
  0.940852509302916        3.12265673294714        1.58525684574351     
   4.93978784751244        3.31552036577682        5.51180653440070     
   4.94864948706409        3.35689043828508        1.44477234523575     
   1.20697896674274        4.29383495407707        5.41940148666327     
   3.11970426523763        3.95468554499556        7.52745392603100     
   6.96360990252955        3.76491228547957        3.62994956599843     
   7.07681185919995        2.96538441897137        7.30973278397451     
   3.08069169196981        3.42602145258957        3.18013741456461     
   5.39534681273257        7.29986604743474        1.40575753437838     
   1.35444258069830        7.55126185006628        5.29027027633056     
   1.09500070093320        7.50703203385843        1.40532683053223     
   5.01001604499400        7.47550663082128        5.40488258231924     
   6.90942167053753        7.37035229944958        7.15366332843851     
   3.06905321318729        7.81541557918928        3.13761309127173     
   3.12346637391892        7.19735183389318        7.51039419272943     
   7.03948585675534        7.54594217990593        3.62200323168445     
   5.29539106650192        5.38067577298397        7.59287332712169     
   1.16739389183589        5.75522933646447        3.22674842346390     
   5.01007154719323        1.53269663249705        7.49976389825555     
  0.812112779624010        1.80962654399980        3.70602745617681     
   1.44362939840023        1.84169923164953        7.12461746247808     
   5.26174923013249        1.42848740680097        3.46265594723820     
   4.85981502605173        5.43344021724485        3.58653228828754     
  0.941303085618552        5.48375592654821        7.82904382245113     
==================================================
     Total energy (eV)
--------------------------------------------------
  -275.035381237212     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.411100916829732        1.98118135767044        1.49784900723781     
  0.533097096000032       0.287098277276462       0.280037101574535     
 -0.220200911140139      -0.473821590455116        1.05648294298455     
  5.490392128511254E-002   1.45630680548598       0.519154101340659     
 -3.553047152877858E-002 -0.368429701884770       1.830636855247695E-002
 -2.672201798062538E-002  0.872140725354451       0.864595548355904     
 -0.608540227488186       0.940268190861240       0.568938531861973     
 -2.570228805732318E-002 -0.106432916419010       0.719058890455088     
 -0.721479565704881        1.87229568092712       -1.29315103300379     
   1.71991392998924      -0.675065040053865      -0.702667243754343     
   1.40567124293087      -0.900876507238747      -6.847713859484481E-002
  -1.31409047016954       -3.17139364731817      -0.150416178699538     
 -0.338915703684840       5.060797168896625E-002 -0.660103193739069     
  0.926244724919354      -0.576030438297710      -0.736144250022905     
   1.16629321033395      -0.912789023211268       0.118462601222003     
   1.06007972493075       4.695933580977375E-002  -1.13199225668894     
  0.511248207828817        1.27494279201198       -1.23745906794106     
 -0.229562782859827       0.419285612021938      -0.878302523091442     
  0.729937304329502       0.357257307991528       0.690019708744253     
 -0.255217236090571      -0.749924617133883       0.795239768407663     
 -0.575758606132663       -1.08358775957272       -1.02754068141911     
  0.548782013947640       0.113574030584952      -0.458011615172229     
 -0.838444815226756        1.50582345847361       0.565063642498596     
  -1.71247353646036       2.077042748913007E-002  0.528834253706916     
 -0.679108242732189       0.160979466118264       0.388890452835562     
 -2.595116977710052E-002 -0.198714760215389        1.47613399516252     
 -0.600902431878186        1.23155480847177      -4.514874990007443E-002
 -0.972598602106535      -0.176316479255634      -1.186145719208384E-002
   2.05833984710134       0.547898716976990       0.107335056791655     
 -0.171307730741405      -0.334851481227100      -8.224375347663636E-002
  -1.22056493044482       0.260515619289466       5.575915136965266E-002
 -0.832362698944552       -1.45014117484051      -0.409195000677884     
  6.170744784808493E-002  0.544406860673792      -0.611385853867222     
  0.424891949139472      -0.636367242852095      -0.412481831525913     
 -0.877907520574175      -0.703670689097138       9.198728695057412E-002
  0.753882559091272      -0.715919609523574       0.357370606095988     
  0.708750345667589       -3.51506479948234      -0.253741131266416     
 -0.453849679008324        1.99656646516240       7.503007361421831E-003
 -0.197011084197884       0.624419397149660      -0.173109686303841     
 -0.137736321765354       0.184733651305195      -0.364478397114752     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.88476106593273        5.28925889697266       -20.2907846632518     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   17.0276366381186        21.7460249217762       -2.31591025300423     
**************************************************
     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
--------------------------------------------------
  2.529345873114977E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.83678772803355      -0.103216012158516      -4.177458331729070E-002
 -1.496170936302054E-011   7.85932748056648      -0.123382209068871     
  8.002172142381362E-013 -3.840329152125201E-013   7.94439237483244     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.05467252148566        5.22964582096450        1.22891416103566     
   6.76721366058535        5.31500757958592        5.33572537318474     
   3.09493302463984        1.65141869334761        1.13686662608238     
   6.95088418443483        1.25446475546918        5.40152322442331     
   6.90562345902603        1.47783309738686        1.48464384169373     
   3.04981786764046        1.50542437952062        5.12749136369858     
   7.09541343932065        5.13809624375298        1.32212063358434     
   3.06941929864814        5.68712960616702        5.30489600805059     
   1.06481438568542        3.57816901341004        7.50471948641961     
   4.92427564344643        3.49228948227459        3.53812847133471     
   4.93595360655978        3.48396790689528        7.37102886529197     
   1.15572412842933        3.79592848184621        3.54418393289523     
   1.08854620859972        7.51622563047609        7.37779181925147     
   5.01632901365563        7.41767614668847        3.35284855660018     
   4.95128375421166        7.36085539885816        7.32120265976773     
   1.05070326402587        7.63929698222039        3.35186737067046     
   1.00770959905850        3.20636453023404        1.57119272807057     
   5.00231507435934        3.26865551769880        5.55836572667132     
   4.84794595032527        3.37726459876926        1.39032515438965     
   1.23570801386932        4.24526363974043        5.41657780351850     
   2.97966914681016        3.89472500911822        7.51852898377046     
   7.04619832435855        3.74978898901781        3.50280341661128     
   6.97024750110909        3.12331591239310        7.41301316604219     
   2.96070899470009        3.49655193182202        3.28700367942598     
   5.38036165308615        7.15463775392165        1.42315807587335     
   1.34591092025588        7.42075013507245        5.29623116852924     
   1.13475092248837        7.43099827293084        1.30442181681537     
   5.09557138344832        7.40946408638143        5.41355988437050     
   7.25651238708229        7.37710576696664        6.98192319944604     
   3.02953131091679        7.76479452018323        3.27435481460865     
   2.99215067202979        7.12727754605390        7.59961875006257     
   6.90607644145412        7.34225735688867        3.42593842101507     
   5.23367530199262        5.27086361182047        7.56111408282468     
   1.16299263432189        5.61977465578576        3.07745701396690     
   4.86371794806601        1.41548746746043        7.36419405965983     
  0.842046071777129        1.70646822169523        3.74048301869146     
   1.41315542273174        1.66524066869219        7.13098331249933     
   5.21774026167143        1.59125446326559        3.31953742655373     
   4.67163230242325        5.34203132734577        3.49454815864396     
  0.986982060445782        5.53463998328198        7.77105690012437     
==================================================
     Total energy (eV)
--------------------------------------------------
  -274.146217469515     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.286943536181840        2.73799328090049        3.12202765038244     
  0.869724579562737       0.481470952086939       0.310992609607474     
 -0.623753054743679      -0.665722742416194        1.17716546408012     
 -5.390656611227168E-002   1.12695986944677       0.250589195218706     
  5.751944129164496E-002 -3.306061445357032E-003  0.131943538040115     
 -0.153202902944729       0.617485680203093        1.01011034270097     
 -0.872126539295637       0.789199753145956        1.04693148507067     
 -0.384535747305646       3.916562544337430E-002  0.485090377020503     
 -0.198836523431789       0.433229209316503       -1.69919065658552     
   1.07118290385732      -0.720376269114168       -1.68900551953785     
  0.506708377599051       -2.62087915518954        2.03839641657623     
  -1.95123866860290       -2.57429182036192      -0.533762203429593     
   5.01641234081031      -0.237838208502150      -0.708842090672507     
  -1.00588840613619      -0.283513438157602      -0.742372656921834     
  0.940314366674160       -1.11236136320259        2.11772012492636     
  0.528298757991958       -1.70438161818026      -0.690334878446069     
  0.165735520002187       0.147574143759411       -1.30879130591661     
 -3.552493259166528E-002  0.327107489717185       -3.07401460638034     
  0.663595161498620       3.753207116412947E-002   1.00305118767655     
 -0.723214152766022      -0.696999778381989        1.27538733963886     
  0.789547929847763       -1.89608525069149       -2.18983465394189     
  -1.33213416445700      -8.510638186377308E-002  4.116654448886540E-002
 -0.279399553120099       0.183542811500429      -0.134812757046555     
   1.36576163312314      -0.960933467255705       0.327546798734713     
 -0.853548519865831       0.716876922317335       -1.10568306586496     
 -5.472086196068133E-002  8.101969176820158E-002  1.107834946367133E-003
 -0.890797531086806        1.66779881931150        2.37772473020005     
 -0.764757932531474      -0.319980532210426       -1.12752466435054     
  -6.72085486955936       0.343034506615264      -0.471116744413027     
  9.443668221001299E-002 -0.209859319619267      -0.513666765551192     
   2.09535656962381       0.614243584255210      -0.705229842281017     
   1.83777352277911      -0.505254665795775       0.567319180322148     
  0.363585426422069        3.15731171497832       -1.04941890752201     
  0.401810966272830        1.20959755978292      -0.183865298691162     
 -0.233179803784754       0.254608246559641       0.298655394592968     
  0.317573718160112       7.242337082746672E-002  0.102107395685688     
 -0.208871913122367      -0.630312906159320       0.193013062900293     
 -0.242811280620328      -0.970768870583926       0.566918206758955     
  0.622815758889980        2.11047943749590       0.222286662489107     
 -0.403819201019959      -0.949745790702064      -0.740763665997244     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   47.0940145941332        20.5602732537643        19.8029243841647     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   12.9973269385351        27.0680871816646        1.63032052027029     
**************************************************
     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
--------------------------------------------------
  2.529345873114977E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.83519744232103      -0.109837476660787      -4.452438378948156E-002
 -1.494829652517024E-011   7.85264151939843      -0.136896716710220     
  8.034521533660132E-013 -3.791478093022408E-013   7.93155402037575     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.06788221169312        5.22242104902235        1.20815532524099     
   6.77393857377695        5.29780330521192        5.29363676143830     
   3.11294529242245        1.65235917195192        1.14075073946152     
   6.95794724182060        1.26547846417440        5.38042718149611     
   6.90998507040560        1.45394193744728        1.46681070318159     
   3.03900579483318        1.52603799887254        5.13973022191191     
   7.11357414246030        5.14373455440411        1.29471300871954     
   3.06888175215694        5.67307088616319        5.31358527563428     
   1.04318667625614        3.58508475604426        7.48445290360664     
   4.92331435968881        3.48856148394133        3.53543961930882     
   4.92701818936999        3.46907370738462        7.35031415144626     
   1.15112705837403        3.77390050600678        3.54265348740325     
   1.09657002803736        7.52352594719239        7.35397919102616     
   5.02003682849040        7.41247234439398        3.34308599980712     
   4.93828976845751        7.32535054436919        7.28576585426797     
   1.05200215915713        7.62767543756333        3.33216688308705     
   1.03774638567328        3.25568210505721        1.53350232581161     
   5.01904126144124        3.26554301799925        5.49970409955454     
   4.83377934484820        3.38558983161894        1.40177268695133     
   1.23051248312029        4.19839914154994        5.44830499103438     
   2.93640261685109        3.81960661700032        7.45982622156703     
   7.05315950868069        3.74960628099517        3.44700516264239     
   6.92763493818850        3.19604455967378        7.44784394235765     
   2.93712687565199        3.50100201051218        3.34067822787504     
   5.35007544975249        7.12151720649649        1.41005041228892     
   1.33936203856713        7.36256164870560        5.31072244472501     
   1.13060356729879        7.45039326841974        1.31235906798717     
   5.10654091394006        7.37937591478337        5.39098937841942     
   7.28094560348436        7.39673287353094        6.91982392237123     
   3.02399777110123        7.74068645701616        3.30958167193917     
   2.98050339939374        7.11483377172347        7.61302780456310     
   6.88354345702132        7.24965592486469        3.36264002086523     
   5.22645825895101        5.31309214409231        7.52311441740889     
   1.17925628461623        5.59134462481620        3.02382444231179     
   4.80296791635130        1.37496596678664        7.31890670578505     
  0.868044305642289        1.68293963692315        3.75652792343553     
   1.40533512310499        1.55577254907461        7.13272784658180     
   5.19379011670700        1.63789433032478        3.28104716502265     
   4.61431851152632        5.37230287450244        3.46329287491373     
  0.993187179141530        5.53564048951386        7.72876653371893     
==================================================
     Total energy (eV)
--------------------------------------------------
  -274.321332095431     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.177657962177145        2.20915303793771        2.71484247399475     
  0.851490262851885       0.642126679708299       0.395215255921350     
 -0.758143707368415      -0.715175730650183        1.22411924976285     
 -0.187485088885737       0.925465450415319       0.207004213251000     
  7.691456669916147E-002  8.802937553147487E-002  0.166363460925778     
 -0.116822947635373       0.455499950189915       0.991479975496786     
  -1.07595280765960       0.899487642545040        1.21796232107606     
 -0.450584243413083      -7.113893943185157E-002  0.340663763821612     
 -0.128224842375206      -0.118650779283704       -2.05375167984372     
  0.732086616586736       0.570267613277677       -2.05905076181189     
  0.456616255788077       -1.69852714031232        1.61394671313599     
  -2.18252601710679       -1.92588331150582      -0.522560867510394     
   5.25098544330884       -1.11910300075792      -0.184925541286243     
  -1.65068839894254      -0.286186980040085      -0.917546288228304     
  0.601623131497782      -0.868738247389536        2.38147152216423     
  0.502287872743927       -2.11590225929736      -0.332679311063655     
  6.840635186117391E-002 -0.418335893822711      -0.680703878017596     
  4.222797507695859E-002  0.337994119337246       -1.71801452245127     
  0.585003615087130       9.639372539448261E-002  0.371754967656272     
 -0.930364514556995      -0.594563538133925       0.658549913317612     
  0.965715676227453       -1.41247446826407       -1.50150203994819     
  -1.67662439660025      -0.220008150921418       0.114765725874645     
  0.404917428991303      -0.232499201060712      -0.300498955926563     
   2.27896201175565       -1.13740963140957       0.225410484056348     
 -0.736752848634832       0.907358412115016       -1.04305290855935     
  6.196175666897503E-002  0.130898187564438      -0.188737435754431     
 -0.975471009577931        1.74482094423607        1.53652951155684     
 -0.528323608677575      -0.186941593005809       -1.38350025126544     
  -7.44617488875480       0.237019426070800      -0.425216896756216     
  0.335334029172108      -8.026401803736483E-002 -0.532081294742484     
   2.53188767917995       0.484654413191901      -0.776928828698020     
   2.12400405240992      -0.195059960194370       0.739580333693829     
  9.708787720198794E-002   1.73193232932525       -1.14363463931128     
  0.374234512013413        1.34551484049447       0.119766333956488     
 -4.265915449011758E-003  0.808215426417878       0.236684684151928     
  6.241438056495469E-002  0.234212780331986      -2.409961239897222E-005
 -0.285156372533676       0.846013720158751       0.329613842900802     
  5.962731463981058E-002  -2.14494041607813       0.558627808257234     
  0.856637245391428        1.51959163689040       0.268076745397713     
 -0.363409881146791      -0.672684997660027      -0.649693678923945     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   57.2411535325014        18.9499178634608        20.5551591453655     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.17034482902899        23.2011994080496      -0.399635155150595     
**************************************************
     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
--------------------------------------------------
  2.529345873114977E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.86070198731307      -0.147228059655948      -6.556612520612468E-002
 -1.492750955133263E-011   7.83322383921397      -0.202326325623049     
  7.863917775323675E-013 -3.676149433160515E-013   7.87306509441710     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.15123455765074        5.25580939916103        1.20190273623983     
   6.87499935242318        5.27025587081328        5.10507658383655     
   3.17624408434405        1.62904576807509        1.21076550265901     
   7.00246453149295        1.35621543560335        5.27261643268644     
   6.97629282952964        1.34048766005948        1.38780023779116     
   2.99694050897981        1.65394174086834        5.23768449286586     
   7.18725371495173        5.21489971761097        1.20859099221884     
   3.06261284632722        5.58423163994784        5.36181814934661     
  0.939957774485546        3.59019476772208        7.34036972772588     
   4.97843677310173        3.50845720007803        3.41239300903464     
   4.90225973206928        3.36469725202785        7.29052780398225     
   1.05686320870057        3.62218353183109        3.51862793501702     
   1.20220889700448        7.46146588755579        7.23446146785770     
   5.00657375179551        7.38111318997001        3.24915295946457     
   4.95095462761651        7.20225826742386        7.16822546438478     
   1.09583332291718        7.51216849697115        3.26345122682978     
   1.18545043512143        3.41538140464420        1.43481408343684     
   5.18848356369569        3.33197062271439        5.32039883760851     
   4.87412588369362        3.46894519813736        1.44877515151595     
  0.951541153154672        3.79997664535003        5.44599938377463     
   3.01810863234550        3.33189975141339        6.98385826926625     
   6.90630180146584        3.68852293467514        3.13094358862324     
   6.84279371492637        3.39872169064343        7.54304373350865     
   3.09773659723038        3.37206463571616        3.69904802056419     
   5.06731036186253        7.20393756362165        1.23469820812792     
   1.26509658859777        7.16100692670161        5.29431660556903     
  0.973580377921612       5.449179433694269E-002   1.58507838817641     
   4.99298840186945        7.25427626338644        5.10287595810497     
   6.69892624168059        7.54572686250797        6.78621640687652     
   3.10082833576959        7.70749098369789        3.32836579752299     
   3.10121951107650        7.13210821733872        7.49870776511204     
   7.07869640692827        6.82354009289538        3.21157225330116     
   5.21790495810594        5.31851061542144        7.06945794772928     
   1.37797486060543        5.55361574716335        2.90622158944472     
   4.58360076089379        1.41979234177379        7.16225768949483     
  0.985524972543358        1.69199275980867        3.81326874369352     
   1.30810013479441        1.59065972483345        7.17282665379214     
   5.18447387839191        1.42010913433979        3.22505313647448     
   4.56051692741562        5.56288678019227        3.34954709059175     
   1.02517089609774        5.54461566289255        7.44897719127862     
==================================================
     Total energy (eV)
--------------------------------------------------
  -275.159290118929     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.240484434960383       0.339826291354633       0.890436603967951     
  0.250960350227223       0.758854646822240       0.748959461547014     
  -1.09076589520134      -0.696864297397257        1.04057357076837     
 -0.544865648751034       0.281867278299600       0.511228111220389     
 -0.371391579123746       0.810920791530826      -0.224300220092323     
  0.290838037095968      -0.883433573498987       0.754103440638651     
 -0.942461880927084       0.924588275287744       0.945957622787983     
 -0.159039895673443      -0.940110621997704      -0.697718928792406     
   1.93033185876110       -1.72653417699562       9.520053186173040E-002
 -8.325472428716957E-002 -0.255342649283082      -0.992913936598837     
   1.44370258740967       0.314133765752552      -0.530890406539367     
  0.684979522576135       0.345269994458813       -2.66757284427293     
  -1.89264747863129       0.702298473002478      -4.872300328866722E-002
 -0.116229474626814      -0.908133756636756       -1.53261828916480     
 -5.045066493896529E-003   2.63716933167387      -0.639346688829527     
   1.27518449137909       -1.26560756229784       0.502500002338763     
  0.281188567478093      -0.412784609758687       0.356739100264679     
  0.560658755141436      -0.192542114055603      -4.598025164809929E-002
 -0.538856425247239       3.152860629117778E-002 -0.560198492587303     
 -0.755516959115188       0.401782590409426      -0.665436506062802     
  -1.08048000291592        2.08296679641871       0.848256796409097     
   1.72784042464012      -0.251757344320974       0.328364640385527     
  0.941086739685811       -1.20388002589148      -0.376329678341114     
  -2.02579928411135       0.548828284262680      -0.557815071410273     
  0.663210957980334       0.113554826944963       0.463148173794382     
 -0.414436623590603       0.331591067546105      -0.537257495897178     
  0.346383869362990      -0.392639753856525       -1.06618860910204     
 -0.221729653952501       0.442461102367998        1.42464191549275     
   4.02689109398551       7.317907440014729E-002   1.05099116653566     
 -0.756546585202614       0.349882207634258      -0.630865370603468     
  -1.59721210442173      -5.984670324939848E-002 -0.224271353677668     
  -1.27918407579400        1.33199070454963       0.175612094948745     
 -0.477544841136011      -0.482088116727719       0.300135304588721     
 -0.177851575903333      -0.215119170864992       0.783889847100996     
   1.12894125101639      -0.705204480689467       0.652017207484913     
  -1.00380385554966      -0.510997228920078      -0.209945611447147     
 -0.950384203830951      -0.395442810068641       8.431716931693730E-004
  0.915610468054150        1.93885591533232       0.206485573173579     
  0.346732332802889       -2.97838351385943      -0.182013495970764     
 -9.270314222154352E-002 -0.280526266399332       0.311335198176205     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   30.0820849827663        22.4005616223435        23.5725351307818     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   17.7472313465473        10.6409287885290       -2.38308950165934     
**************************************************
     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
--------------------------------------------------
  2.529345873114977E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.87248434759399      -0.155507586390701      -7.091754410739488E-002
 -1.492963158839953E-011   7.83483217132978      -0.210744729479427     
  7.828254395619027E-013 -3.564163760686444E-013   7.86314215931152     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.16383667443628        5.27173680242347        1.21354802364234     
   6.90303216206442        5.27973653286815        5.07972005144185     
   3.18132529639810        1.61629745221418        1.23545925045486     
   7.01500711742198        1.37909353717816        5.25828688307010     
   6.99087189037845        1.32495966841177        1.37533879028973     
   2.99698781957919        1.67616864244169        5.26386338780616     
   7.19970573760297        5.23633629633897        1.20595272764258     
   3.06117472075447        5.56501156874176        5.36775235455456     
  0.931782308327052        3.58058683617778        7.31203701099575     
   4.99904539943503        3.51387766003924        3.37149850651795     
   4.90459947347607        3.34506642980880        7.27881963335326     
   1.03976835093765        3.59419317037128        3.50456985842060     
   1.21101948682062        7.44295161911523        7.21414274429057     
   5.00506866769167        7.37493103635892        3.22376172787703     
   4.96994167947708        7.20599885288442        7.15165945513005     
   1.11577876154277        7.48404033118755        3.26278703890656     
   1.22317196726899        3.42525453631167        1.45151709414626     
   5.24932511404300        3.34144116871670        5.37126958748743     
   4.87864781368748        3.48096888478948        1.43060581386324     
  0.854252354916613        3.73912385153939        5.38680322814537     
   3.03342588178095        3.29114204096173        6.91715398038654     
   6.91353359902696        3.65819618802478        3.09107119776288     
   6.87269775375476        3.38645009001346        7.53545698329831     
   3.08350574251330        3.34773143193904        3.75465087509171     
   5.03025455009770        7.24838451625555        1.21230057573015     
   1.22919910542983        7.15270255083871        5.26463408060374     
  0.943987984456084       0.149609922319569        1.54659041176260     
   4.95038506668345        7.24796255271107        5.08745647108598     
   6.69434872913660        7.58236543444383        6.82745282162393     
   3.10898498047753        7.72859281727101        3.29728537257358     
   3.06177312464414        7.14436276523014        7.46318126121051     
   7.09863304597737        6.79279971856585        3.20258068251943     
   5.21068725063824        5.21798252239654        6.97005529818456     
   1.41830426264866        5.55619321360718        2.92532079132386     
   4.59015576375239        1.43747043563501        7.15472822706541     
  0.971705282030086        1.67353298952399        3.80744928538275     
   1.25751064349094        1.65804936172985        7.17899198183207     
   5.21789465964411        1.39918822089414        3.23690678475841     
   4.59825022278183        5.50223023978775        3.34014313455927     
   1.03976316178867        5.57261864497535        7.40241930295929     
==================================================
     Total energy (eV)
--------------------------------------------------
  -274.939038796161     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.292354454548194       0.312176277697177       0.732704043591483     
  2.345388397879704E-002  0.625164566842591       0.778141625116378     
  -1.16474177497255      -0.702470500555709       0.973126779531486     
 -0.629806762160781       0.167287576434648       0.615062494497990     
 -0.688042583433049        1.12405268818100      -0.231362477565099     
  0.218781643587051       -1.66441836939330       0.424912414279352     
 -0.760210319823803       0.667207397487098       0.677027182234398     
 -5.422950655621094E-002 -0.925018602210516      -0.817150656484183     
   2.02585580048305       -1.08759144350190       0.241742913523041     
 -0.872644361068468      -0.720267039308839       0.537506278618386     
   1.84307685705458       0.216961420437839      -0.490297236455488     
   1.11198104645953       0.338883473311645       -3.04737391615378     
  -2.55785252421515        2.26549180276143      -0.144983186297554     
 -0.133776412243022       -1.44738498849825       -1.11918096543210     
  -1.32637430762551        1.46545934028112       -1.16204524675554     
  0.915362194020090      -0.333492546096744      -0.193361430442646     
  0.267945688643294      -0.255239928728624      -0.173392436260009     
  0.435926497235913      -0.522512067710800       -1.69486182017348     
 -0.660103583678640      -1.128286085429125E-002 -0.589530836484164     
 -0.612566311793906       0.591900057461224       0.670756777489703     
  -1.33582894397228        2.64265354501966        1.26734177922553     
   1.57957989838796      -0.152352895138740       0.196862530341484     
  0.700864308389681       -1.11675008767441      -9.168844492733043E-002
  -1.10592858522466       0.926145388613522       -1.02193795385393     
  0.667226397836043      -0.122473746087670       0.766455335756384     
 -0.265068055434534       0.215052976986758      -0.271977783782020     
   1.02217738037806       -1.48139613475340      -0.331682259607622     
 -4.247955646165944E-002  0.396312000923954        1.48277616081740     
   4.27290015753113       8.463499794954011E-004  0.667317192690557     
 -0.818076938955855       0.225225616569755      -0.696230338393144     
 -6.886215502072475E-002 -0.151491944546276      -0.148919303477606     
  -1.18003786068654        1.45060432042674      -4.500141626506653E-002
 -0.607720043509884        2.06649879830411       0.845458656717142     
 -0.341551410219427      -0.495538392721773       0.617736138474258     
   1.11001971299376       -1.47106697091293       0.858778421738668     
 -0.886500453321722      -0.570227052900141      -0.299981164052760     
 -0.840577310938105       -1.50179403001356      -0.155685445492464     
  0.915585513168258        2.05243457616166       0.150433814350669     
  0.398945957428134       -1.78227926367992      -0.270819216627064     
 -0.264107283807385       -1.23610318828570       0.496324517367248     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   26.1500612517859        25.8614490512898        25.9261533842392     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   16.6811817963031        14.1584935593653       -1.00208949223604     
**************************************************
     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
--------------------------------------------------
  2.529345873114977E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95826992596005      -0.203341606106696      -0.113198446961968     
 -1.500246183411073E-011   7.86946235775327      -0.238492075016592     
  7.888682257616434E-013 -3.695223359456718E-013   7.83760199204939     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.22108552466454        5.38613732518255        1.29877420903570     
   7.05692509689612        5.36972120200490        5.02290491744025     
   3.18568234241641        1.51847197389718        1.40109292270026     
   7.06670465938441        1.49174613528822        5.20274421006018     
   7.04837647208983        1.31409362810854        1.29159316464147     
   2.99696982761584        1.69962994138638        5.41010324023943     
   7.27150196958668        5.35708911865918        1.20383725659748     
   3.07040504031907        5.43648444140209        5.37655002787425     
  0.964742870590599        3.51377521954028        7.19760907960554     
   5.11214198593831        3.45974657477386        3.21153812171843     
   5.01508766731552        3.26757769600861        7.20263255201919     
   1.01967223672262        3.45791151472534        3.35541956180057     
   1.15693594017930        7.47610926734799        7.12791501377847     
   5.02445824158135        7.32738450134394        3.10714048622711     
   5.06672865936327        7.28175106110381        7.06413855539209     
   1.22908892395876        7.38734902236097        3.25395544103488     
   1.44101906863176        3.42070408103381        1.45104426326281     
   5.55446389145967        3.24111266457078        5.17213032970474     
   4.78394804840599        3.54457438856563        1.23302542499522     
  0.360403980416856        3.60413774449384        5.29518059814328     
   2.95940559949733        3.62123860803537        6.94119567394161     
   7.10738682170382        3.53711449870705        2.89245800061356     
   7.01063606702968        3.14408223382023        7.55679496278937     
   2.98576466216015        3.44096976844513        3.77382503857450     
   5.01978078933946        7.40865862882648        1.20939108741649     
   1.03184976520910        7.16185675179566        5.14129394895073     
   1.14843628451834       0.108812130027290        1.40701462268480     
   4.75685604154684        7.28839119386596        5.18068565438382     
   7.29093549093618        7.60309222261713        7.16725146035342     
   3.06505945141858      -7.015226920844914E-002   3.25935924580710     
   3.13813760854379        7.18219960187857        7.29727505578899     
   7.03542931249074        6.94797291552809        3.08954392607081     
   5.06787920496944        5.34249759787476        6.76396882245695     
   1.51967183694557        5.47394011037822        3.17899839750035     
   4.78628829740583        1.27927951796326        7.29221990888604     
  0.774661097925520        1.43561711337276        3.62674719759589     
  0.947952747229822        1.57174440191862        7.11908017668094     
   5.47084285316378        1.52958316172038        3.32830764187561     
   4.85963969677899        5.31991864078469        3.29143815547338     
   1.03590038343076        5.43371118761743        7.32084901680346     
==================================================
     Total energy (eV)
--------------------------------------------------
  -275.397765509424     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.810318572768118      -3.502386104434659E-002 -0.278457727714858     
 -0.855685246928620       0.241172743811791       0.301345063676405     
 -0.551963175175601       6.997215943046134E-002  5.857307681522510E-002
 -0.610121869559495       -1.93243678526349       0.628256730424395     
  0.422896956153542       0.302941295424646        1.06896287634700     
  0.126739177470411       -1.08563738149011      -0.482447299427428     
 -0.313282762725732      -0.168429144007330      -0.196786336825551     
 -0.286929632400355       7.037363289771303E-002 -0.970601120020792     
  0.325809288740821      -0.691869307063561        1.10229897449740     
  3.005815206606470E-002  -1.58709566107089        1.65737450959974     
  0.979551306807484        1.85642841563301       -2.06149426692630     
   1.26230695444229       0.287097976933774       0.371706726057336     
  0.601745089497360       4.757928931977615E-002  4.608994092595347E-002
  0.815459671882670       0.830266625826038        1.80744762928114     
  0.462558369206265      -0.586309762437450       0.119508326889743     
  -2.12600800325118        1.41960454755682       -1.36053475264986     
  0.242387241540821      -0.377866760301799      -0.885804719779628     
  -1.65479781295642       0.779240279964054        1.06738854909237     
 -0.119097583073452      -0.174025527222999       0.458577061160666     
   2.12255088822486       0.547586598287890      -3.949100247272345E-002
  0.851269408916742      -0.651823187539497       0.134936806910542     
 -0.777242520542612       0.645035626002330      -0.596653916981972     
 -0.810494843072007       0.526372637571867      -5.773713760150866E-002
  0.573084341707180      -0.900232831461517      -0.452240578697829     
  0.625772936855498      -0.568229749937358      -0.163916625872812     
  0.559053857152407       3.504814679717650E-002  0.531222325469728     
  0.203130322231986       -1.22200161938026        1.51707301095042     
  0.567527039153582       0.651025503461929       -2.09400794449450     
  -3.45920819979954       -1.90614078575051       -1.01796094917101     
  0.655068595198296      -0.322252496549094       0.668545025262665     
 -0.996117163164653      -2.060389680083767E-002 -0.223808201335407     
  0.491601991248836      -7.135162584399257E-002  6.388837667113559E-002
   1.11731378962165      -0.901131289784717        1.42110634660719     
 -0.572095585085958       1.218451747053884E-002 -0.510242137978634     
  0.312609894459732        2.22770782475334       0.102412140133171     
  0.601857813149043       0.928732330717135      -0.264412361573314     
   1.67576750716850       0.686984425686072      -0.680329346605886     
  -1.14272126912072       -1.21027611718362      -0.893201131684329     
 -0.212950053931627        1.28470573541888      -0.168971449796089     
 -0.328741966677569       0.962964555747520       0.272694851486691     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -24.1855274714004        8.33288550066551        7.61976730359314     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   11.9300357199195        20.4146451706249        7.21464909333415     
**************************************************
     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
--------------------------------------------------
  2.540890825847502E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.97680307028130      -0.213231360425468      -0.121737789827926     
 -1.501848134916186E-011   7.88112331814130      -0.238875398088285     
  7.919287841978082E-013 -3.711354613949509E-013   7.83356439354123     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.22936135189847        5.41576503116008        1.31835460353601     
   7.08006083812145        5.38972312410970        5.02197896755403     
   3.18113025364727        1.50005942210530        1.43815232340894     
   7.07233192227270        1.50054597995627        5.20066557976407     
   7.06050649130885        1.32084846779618        1.28236380623680     
   2.99697226145327        1.69151133424107        5.43245836774453     
   7.28436739705183        5.38013484555781        1.20448641398432     
   3.07191586140130        5.41147171967703        5.37293276003186     
  0.978635871856449        3.50195241380413        7.18351267037218     
   5.13666162737221        3.43195669851828        3.19460528526573     
   5.05388358630549        3.26473677695860        7.17685356462983     
   1.02786084265347        3.43546685989873        3.32551309562991     
   1.13602632020168        7.49919617963882        7.11800881822130     
   5.03882500351967        7.32223807269800        3.09716629479230     
   5.08813039902892        7.30101141308121        7.04814297833293     
   1.23886201030042        7.38343506222471        3.25084054648059     
   1.48081092168223        3.40714134172299        1.42490887706792     
   5.56425345302100        3.23120233791814        5.10882763341663     
   4.75287032057914        3.54626669890345        1.22546137023974     
  0.337779672065350        3.60128165642596        5.30669959068718     
   2.95403297543308        3.71756059134252        6.99507503239742     
   7.13697889896231        3.54284547402757        2.83150115656832     
   7.00317252760298        3.11016745047006        7.57247977451513     
   2.98366289113358        3.45725022553209        3.73411794499239     
   5.04517368984115        7.42287782036201        1.20820587045753     
   1.01867235852964        7.17477773982752        5.15097571089291     
   1.22907642420723       5.949273603404161E-003   1.42657398018566     
   4.74517956181379        7.32044524684230        5.15261591504775     
   7.33514005179028        7.53465464456767        7.21386349877143     
   3.08242714420124      -8.172997540038761E-002   3.22027709529919     
   3.17408323337650        7.18816689929459        7.26815753984675     
   7.02312149917051        6.99884642454841        3.05800387051778     
   5.06364154224640        5.41558258202794        6.79738498972268     
   1.51893250243108        5.43003110418764        3.22600592098345     
   4.84198945915288        1.29098925219407        7.32829268748865     
  0.752896408959812        1.41174576952814        3.57371186879716     
  0.940692964309431        1.50987185973841        7.07720455578997     
   5.49265011229706        1.51417380212587        3.32892323172304     
   4.89756102816792        5.38858900662960        3.28148529982567     
   1.01987926594559        5.41555768790529        7.33454782514527     
==================================================
     Total energy (eV)
--------------------------------------------------
  -274.935711100527     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.861062344109338      -0.105097718184214      -0.404478269848580     
 -0.855576311109734       0.105736959574917       0.146033158013314     
 -0.288654485423205       0.261662955091195      -0.265585621734570     
 -0.545235168002025       -2.18833150934794       0.391026140870504     
  0.474750895195183      -8.222628634790999E-002   1.23238726201798     
  0.243098987512681      -0.838791475590026      -0.569796790492736     
 -0.324738453283707      -0.169933458945070      -0.255893363578042     
 -0.157324302556140       0.467028304471871       -1.00249647347865     
 -0.245136738659502      -0.444325584872333        1.59356051542649     
 -6.080103181173725E-002 -0.351290007428177       0.922610006701706     
  0.282832840447942        2.12329827584780       -1.20385111951228     
   1.00459439546606       0.390500388204070       0.541285704581288     
   2.04015088560218       -1.29296864653328       0.108092562884785     
  0.772514414273945        1.29211785845823        1.80073887243748     
  0.222413055561870      -0.255295478970860       9.973846527192054E-002
  -2.05122884607523        1.04063758943137       -1.32183310156427     
  4.436632749400563E-002 -0.538201052312309      -0.540229362656614     
  -1.62963669834573        1.10148135451970        1.61853886060439     
  0.212919491572048      -0.300730699573997       0.502241343946905     
   2.28378581556691       0.593042611713719      -0.545226352341267     
  0.971973209769581       -1.39556673398149      -0.203850778479514     
  -1.06498572506945       0.494834684578914      -0.419480751034491     
 -9.946892697605440E-002  0.702559992502639      -0.559817951841359     
   1.03822586573696       -1.25095204458139      -7.998077959684766E-002
  0.571661113579275      -0.532422139856708      -0.262424702116274     
  0.571383975252119       0.126043350610995       0.329673505195280     
 -0.253538132066112      -0.836442141682765        1.19097629184539     
  0.595010051583346       0.735046624741634       -1.84592872379016     
  -4.31222976185039       -1.58130052938945      -0.780341653937807     
  0.606244744482727      -0.543536551271623        1.03579143203636     
  -1.39829415558452       0.168301914661681      -0.267466329684070     
  0.749333268631298      -0.272689418987588       0.283222742066393     
   1.37435600578130       -1.76995174555830        1.04126114632820     
 -0.671451000997226       0.566115693040309      -0.475090692324906     
  0.219870110077048        1.99053936293255      -4.079510227290981E-002
  0.579224023131180        1.19779506144418      -0.145822253803960     
   1.71460372345282        1.80997733446954      -0.600027517101884     
  -1.13582394885973       -1.10027093905534       -1.02485417327285     
 -0.228798318275086      -0.356185965315990      -0.152562835114528     
 -0.382786701384690        1.04108921010872       0.131176813242522     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -20.9573930561466        4.45916308537262        2.31621720990097     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   13.6726248815238        15.7567761865112        11.2232052044548     
**************************************************
     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
--------------------------------------------------
  2.540890825847502E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.06210268714754      -0.240605437751297      -0.147981064261136     
 -1.513156542321555E-011   7.93619406336780      -0.279410516129489     
  7.845990479385722E-013 -3.600277261630034E-013   7.81062297933099     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.22515124627637        5.56003716171265        1.36739621790669     
   7.16247255600620        5.49986129227378        4.99997991890610     
   3.15664074116128        1.42559817598139        1.59700114477149     
   7.09462840724565        1.49449354174996        5.20997830138015     
   7.12195921657833        1.34585212188592        1.27749954023916     
   3.00376972171596        1.64254338838057        5.50567008990495     
   7.34537083770553        5.50511083116401        1.16970819361938     
   3.07583476516403        5.33147241562271        5.29927700373947     
   1.05461446101915        3.46125969029368        7.15773297824397     
   5.23740151549544        3.32061991324658        3.12054835275644     
   5.22974228243487        3.33726622847269        7.04331749202149     
   1.08929974140327        3.36879499510492        3.17094503361103     
   1.09532223046736        7.53792647291368        7.05774218356533     
   5.12429776257771        7.36500834784201        3.05767166658785     
   5.18989300668201        7.41080179089139        6.93384268809455     
   1.22795135605365        7.40385149458695        3.18023018182627     
   1.57352890210921        3.29902003765506        1.23767369812349     
   5.39750277042700        3.36095661283927        5.09273951521897     
   4.71605064555222        3.47359185357855        1.27001298576590     
  0.656061210459450        3.64975238967884        5.21535701501478     
   3.04376662256341        3.80244643547921        7.10381126882604     
   7.16075984734486        3.55819245155291        2.56384295915129     
   7.07986161256395        3.12269185009329        7.46764131408658     
   3.10374825430267        3.24609685222754        3.58079506752148     
   5.22297365099486        7.40672191999735        1.05765423398513     
   1.10086611186365        7.28548231252934        5.16010873058573     
   1.48865392916717        7.32731539587052        1.25814695147621     
   4.84408916641338        7.59106851465038        4.90117995163338     
   6.99628303587908        7.07582463597473        7.20271912612546     
   3.22292265483159        7.70428796018981        3.05171505916074     
   3.12088716534815        7.32540526703198        7.02637762831315     
   7.12984465109822        7.20189430289295        2.99142879878961     
   5.25720547738071        5.40962269735771        7.02495709359721     
   1.42153204603302        5.37514493224485        3.32529685176408     
   5.09624176143379        1.50732137052931        7.42227663641130     
  0.792777142133367        1.49512847965291        3.37718433307554     
   1.15283862105026        1.53739554149488        6.84140202703652     
   5.42507353668079        1.34173624824406        3.14796209373779     
   4.99776392098245        5.44135063137760        3.21447754112149     
  0.870744589701796        5.52584666841357        7.35641059709311     
==================================================
     Total energy (eV)
--------------------------------------------------
  -274.956637178100     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.156827006080359      -0.932463509190451      -0.872981299343618     
 -5.643393007955385E-003 -0.693053310590134       7.559230627861531E-002
  0.394416959509300       0.226527938629117      -0.733285498327339     
  0.107128083572385      -0.544325221210021      -0.559406733182198     
 -7.308416371382803E-002 -0.510718697357428       0.486457055691166     
   1.15337248114515      -0.700234465856598       -1.20871534119205     
 -0.738329100598292      -0.625975759982546       3.849664776360903E-002
  9.864202810516089E-002  0.633874460503390      -0.730610675399835     
  0.225737356068599        2.28987333617564       0.752218249647159     
  -1.22447923325747        1.37162585014310      -0.134469093246332     
  -1.91263603208714        3.05823497700924        2.22342572868224     
  0.488849959428373        1.94172406857103       0.855486909842746     
  0.953668512165299       -1.78539412587853        1.16182451479949     
  0.799125560718789      -5.676285091239654E-002 -0.639553682770745     
  -2.65239882204657      -0.527244766961674      -0.140900325039804     
 -0.875011396715063       0.373830883120333       0.547060947956826     
 -0.910000084680140      -0.269739385578563       0.560237043114386     
  0.504797458558884      -0.181773975469247      -0.237360954355593     
  0.680373632912289      -0.166255751180365       2.626948949407329E-002
  6.995853054280364E-002 -0.175902684326108       0.175043918666838     
  0.181093655876178       -1.20627372487890       -1.20247819907837     
  0.207202379576185      -0.786528616817320       0.930767186010368     
   1.73057145113104       0.177576508400590      -0.760898747026749     
  0.101144917800592      -0.538145067561944       0.245425688583563     
 -0.578142096839709      -0.241977518013514        1.05324855110190     
 -0.317038173995044       0.184622357823350       -1.33066929691104     
  -1.25222338346139        1.04327287006131       4.260385549606326E-002
   1.30068744313074      -3.174832051819407E-002   2.16032380737254     
   3.20373389793228        1.83681228847330       -1.58024043828829     
 -0.757181890143366      -0.129405920136723       0.234290447496331     
 -0.227628609273721       0.454350598846689      -0.165080605932624     
  0.583831531641439      -0.396632662832282       0.557840166643919     
 -0.354719399045559       -1.06455778840795      -0.654129825108168     
 -0.108759636352704       2.529517278648810E-002 -0.783835007866538     
 -0.484074279691128       -1.60799066939828      -0.776128574413096     
  0.274064575608493      -0.104483700269448      -9.610904442333916E-002
 -0.975623774309687      -0.342133092081582        1.09234523700425     
  0.254491695880165        1.41417237592944      -7.600150034947915E-002
 -5.768936580129232E-002 -0.814889736491585       0.301257105423678     
  0.350464490233616      -0.594683465888928      -0.836165400009798     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -59.9385249063447       -37.5190850632229       -10.4755912989840     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   19.3959227940316        9.69105979046069        8.29097854866175     
**************************************************
     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
--------------------------------------------------
  2.540890825847502E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.07382543179649      -0.237730175478157      -0.150556206298399     
 -1.514607786776444E-011   7.94760655751905      -0.289567252414955     
  8.024162826352938E-013 -3.147009799031437E-013   7.80519809155978     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.21672567607549        5.59015834889581        1.36838873875469     
   7.17113905980903        5.52833677248122        5.00020917381311     
   3.15128898994644        1.41299121529081        1.62751608152015     
   7.09068702721556        1.49227975629931        5.21173658633102     
   7.12821761827261        1.35338257761117        1.28474560690990     
   3.01079044818205        1.63139897189344        5.51400733617312     
   7.34619648967716        5.53536384101509        1.16044871044078     
   3.07556143114270        5.32337723166353        5.27712466589397     
   1.07275506401975        3.46889544624892        7.16066590757077     
   5.24962425944467        3.30661757447976        3.10784705966154     
   5.25169443222716        3.38103196196514        7.02432534521389     
   1.10875822485090        3.36936527145827        3.14130378460931     
   1.09021849334482        7.53221827130853        7.05063348123529     
   5.14308302025381        7.38912379558993        3.04585053963871     
   5.19784963314676        7.44104645473784        6.91102840897247     
   1.21330688994967        7.41702620004458        3.16836662727982     
   1.54696442107585        3.26809316681914        1.21799838279467     
   5.36219795331030        3.41035269263640        5.12669092441904     
   4.73642250177521        3.44649033700215        1.28316826975562     
  0.760057534632965        3.66207732216735        5.17555208134882     
   3.07644918402519        3.75386502511652        7.07468456423240     
   7.15649412527997        3.55176230800427        2.54059214184328     
   7.15547445728959        3.15154421822402        7.41111755000973     
   3.13875944423448        3.16109681087377        3.56599282823149     
   5.24837712671428        7.38683629945575        1.02990904733114     
   1.12265096677771        7.32041673348417        5.13612572204820     
   1.49560623734370        7.22753226451800        1.25297372875500     
   4.90347728645207        7.65252395788532        4.92158562518477     
   6.97431843421814        7.02909218175881        7.15071325311131     
   3.23724478508521        7.67637359265501        3.10620934388083     
   3.08344170374337        7.38518012608836        6.96168066692234     
   7.18763144963355        7.23913157498011        3.00391124079130     
   5.30784820779029        5.36730502841764        7.05851248400998     
   1.39526427498992        5.39268677705575        3.31770632335362     
   5.13053359638891        1.50224543832343        7.41423373554670     
  0.814253759309486        1.51902728989928        3.34458448270447     
   1.19092520467821        1.57786512106207        6.81618974845750     
   5.39179379900759        1.34729957980919        3.09142769043010     
   5.00482077819407        5.37265232086632        3.20594202773931     
  0.840952113963761        5.54673221883599        7.32746371246831     
==================================================
     Total energy (eV)
--------------------------------------------------
  -274.720288439294     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.305368152140870       -1.21918436626382      -0.829637815801479     
  9.288397449036478E-002 -0.782154674419804       3.572160006661075E-002
  0.411492577782610       8.561888494286622E-002 -0.836877372019789     
  0.302565406516762      -0.332209767489134      -0.476588587004886     
 -0.111834343467169      -0.393927018915793       0.121818207844885     
   1.38473135070544      -0.776482805070258       -1.24924027227997     
 -0.792892346883041      -0.762156902531061       0.155037936702363     
  6.099542381115838E-002  0.573000518752585      -0.693403931544130     
  0.253301458769995        2.30500663492183       6.483752964831166E-003
  -1.32175555605407        1.78015858716839       0.218212502183712     
  -1.53447257412364        1.83552326114137        2.99875484124604     
  0.416171679590297        2.19511525166124        1.29091405102865     
   1.06602294775769       -1.25633170514829       0.686534674505147     
  0.738203233160430      -0.832148663962133      -0.279264456332832     
  -2.95697609385952      -0.569211936552035      -0.116889490949309     
 -0.401626166785740       0.263272022400120       0.708137174971849     
 -0.615342666208123      -9.039175648183652E-002  0.531622269661856     
  0.718065214897846      -0.449823278931101       -1.16483349190407     
  0.480176049466697      -0.114313056158123      -0.287586075640323     
 -0.287321917590215      -0.203614159534533       0.506167360106195     
  0.223870612239370      -0.732363735317718      -0.960292536572474     
  0.429776006547080      -0.759116413465180       0.948205592140103     
  0.762127627346733      -5.307589673562510E-002 -0.624306407291085     
 -0.178420099387208      -0.113710353861944       2.041916526654108E-002
 -0.668598761792472      -0.247798169041660        1.50049915916599     
 -0.535285794843608       0.273809233226239      -0.998349383069534     
  -1.38318700634977        1.61215819982468       7.063453489948890E-002
   1.38853498718611      -0.200789825706936        1.38439663679994     
   3.69518929969214        1.97332937017982       -1.54522022918676     
 -0.873983523757397      -7.091079260108928E-002 -7.826528060625616E-002
  7.137284364760334E-002  0.231314799954382       0.103380315092061     
  6.222401869313252E-002 -0.341123418750285       0.386892385666462     
 -0.579006348923350      -0.593654893707948      -0.666580741669609     
  1.220201775001499E-002 -0.167930417419103      -0.832764916244304     
 -0.289823292014153       -1.01222419156594      -0.826467599025877     
  0.151779351326655      -0.624347402725926      -0.115068469887527     
  -1.48370414226446      -0.966298550691278        1.32109418063706     
  0.397644414498082        1.22482432764991       0.114135052205726     
  5.726080034958814E-002  0.176007587422909       0.357402190526684     
  0.536638204821498      -0.863881630045091      -0.882502943111334     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -64.4080098180802       -45.1317517552488       -3.39275319258009     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   19.7182601841197        11.3267353282827        6.60207883438393     
**************************************************
     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
--------------------------------------------------
  2.540890825847502E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.08240793156894      -0.233616898716636      -0.151823493803535     
 -1.509391593929684E-011   7.95790720887392      -0.297684330948273     
  9.041445903889800E-013 -5.797591715474058E-014   7.79970753417275     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.20698468062645        5.62035371612221        1.36811907605099     
   7.17813329275876        5.55271454704931        5.00494292793031     
   3.14597536599885        1.39854233979293        1.65623160086257     
   7.08504982591711        1.49077586023725        5.21499906282695     
   7.13203781556027        1.35946269924239        1.29606136821053     
   3.02023199394432        1.61951692489626        5.51669867325801     
   7.34102568169189        5.56399231961955        1.15446504250628     
   3.07452581545671        5.31791681696344        5.25460313009461     
   1.09132473057097        3.48145847226628        7.16444454166817     
   5.25739434627527        3.29654335212633        3.09799136613270     
   5.26648942393854        3.42934074830979        7.01239238131819     
   1.13089404245176        3.37733325775887        3.11511237669693     
   1.08775523718307        7.52262059690301        7.04688949300028     
   5.16211637992976        7.41036154671844        3.03672668191355     
   5.19716382577074        7.47049409930728        6.89165504020833     
   1.19749076766020        7.43045035342503        3.15785610623356     
   1.51260006249907        3.23158758035491        1.20857089023596     
   5.33251708092030        3.45217609519555        5.14898141690774     
   4.75851831655625        3.41665274950512        1.28680207703716     
  0.862361366278080        3.67069620593630        5.13683117713236     
   3.10905827655095        3.69393771461577        7.03611112033853     
   7.15519666975527        3.53352536948711        2.53840183321327     
   7.23768968633969        3.17626643808694        7.34681533705179     
   3.16952472594186        3.07257527918949        3.54772237066462     
   5.26329046920027        7.36303910157994        1.02248621629490     
   1.13393329384226        7.35995268046163        5.11045803513158     
   1.48308254381563        7.15020108925859        1.24987213371331     
   4.98206643196407        7.71289458319573        4.97352725260529     
   7.01067752871522        7.01074136441220        7.07911585179947     
   3.22931097285888        7.64356973804926        3.16676146634750     
   3.04877888929668        7.44883282156170        6.90258140029046     
   7.24735260747540        7.27363882748688        3.02709749905393     
   5.34822088468102        5.32180243110335        7.08361674096090     
   1.36734002665300        5.41022055679648        3.29506270911813     
   5.15597236179041        1.48147452939009        7.39783931482650     
  0.833962461809076        1.52601535438808        3.31377296384394     
   1.21086531710434        1.60530363619010        6.81630518813704     
   5.35660173730227        1.37096951349544        3.03963544537564     
   5.00930084372514        5.30615875554059        3.20208237233522     
  0.818728467350686        5.55407137594632        7.28667651685942     
==================================================
     Total energy (eV)
--------------------------------------------------
  -274.607376697004     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.781373116575017       -1.45262861997786      -0.704399059626086     
  0.159186745412170      -0.818487715913426      -7.046795062277142E-002
  0.423239339574406      -2.785392712635535E-002 -0.981386476712672     
  0.471098812795139      -0.246751615612947      -0.387333513015892     
 -0.112119983105645      -0.294771813560329      -0.216702716396714     
   1.37805605958676      -0.851481693517516       -1.17433480454629     
 -0.821276433415877      -0.851558822029686       0.170823839178616     
 -2.071605129564788E-002  0.505072135919021      -0.688468741237619     
  0.421881039339242        2.03549394964980      -0.671775823573954     
  -1.41103568358748        2.22167677378000       0.576102936851047     
  -1.25834301765686       0.108909975868061        3.49026784475722     
  0.216325065139961        2.02569097262465        1.85638028085937     
  0.882315188664733      -0.846921662224244       0.143894277555028     
  0.509801688091077      -0.973813275889643       0.171606474002138     
  -2.28323867655815      -0.706454633918429       0.609938452255755     
  0.105404046081402       0.261505247050584       0.780720904343877     
 -0.240714199397427       0.112495509246897       0.352450811362411     
  0.837178260127177      -0.639120789144788       -1.68437876828544     
  0.304179956993064      -2.105625643203763E-002 -0.734672811112703     
 -0.498496103237813      -0.168267520082674       0.773380219589837     
  0.399093538570418      -0.225065113274189      -0.705998434605466     
  0.592174647628709      -0.614141418980444       0.787900183655816     
 -0.449900993837814      -0.219708878568569      -0.405979109829576     
 -0.322875390155377       0.362568681202638      -0.175207858324612     
 -0.579584365273691      -0.328722661406000       0.970509970319613     
 -0.631952788721796       0.293781899770192      -0.573824971381126     
  -1.50491351156512        2.03537345752133      -4.927611236248938E-002
   1.22065604237534      -0.371550465728887       0.410933427916597     
   2.93072919586201        2.07859727890542       -1.23327958227619     
 -0.548059360004633      -8.613503743401044E-002 -0.198103988285242     
  0.393361533551421      -3.620140400668604E-002  0.405631167655161     
 -0.585363416777746      -0.345464116714586       0.140522668342908     
 -0.570507031908653       0.449108681173901      -0.591921071123221     
  0.119232523632214      -0.333805341579643      -0.776399857909721     
 -0.108303362134433      -0.315238557810546      -0.752888193532837     
  8.068299992070116E-002 -0.724055493634835      -0.134195633088841     
  -1.69758795089094       -1.25121477521450        1.34885271678711     
  0.535360709095130       0.631032983855986       0.317689842745875     
  0.122242104317437       0.614843142614672       0.404627394904611     
  0.764246294312851      -0.990766232379851      -0.796119901492326     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -69.6020965863255       -44.2566528416687        5.35504772736068     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   19.5830349097959        14.3272456999264        5.41685527595413     
**************************************************
     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
--------------------------------------------------
  2.540890825847502E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.09096191025181      -0.191383300708911      -0.191073184983272     
 -1.515196844412181E-011   8.01995875976846      -0.322349010661420     
  1.012835040784045E-012  2.683991446196388E-013   7.77366742938169     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.18532796780751        5.74502600330022        1.34592675439159     
   7.21282846778266        5.65944450677580        4.99886289273382     
   3.11189993378312        1.31314668670253        1.75333658288728     
   7.05624533548401        1.49137827301062        5.19253603079624     
   7.13273012570466        1.37238810109201        1.30753708059456     
   3.11367078062039        1.51021402959997        5.46300900706166     
   7.24175501393306        5.70261479776239        1.10189774364464     
   3.04944534495447        5.31311902221074        5.08437442862145     
   1.23548731559971        3.57994373840697        7.14256396204694     
   5.24854903448332        3.36636668451560        3.07177681493958     
   5.27071883424489        3.62284604237523        7.06432495128301     
   1.24412589849154        3.49427936697589        3.10199966812997     
   1.12173178995168        7.48190220834636        7.01405521343249     
   5.27636376764273        7.49004485876127        2.99190261686302     
   5.12912814725027        7.60979286665175        6.85775061465218     
   1.13581296645220        7.51287546412671        3.14221016474391     
   1.35647536346695        3.11171905878641        1.24336054636909     
   5.43584351122754        3.50268322993340        4.99806097618512     
   4.88525922421193        3.34720804487878        1.10756151660986     
   1.26128372358492        3.64184036056651        5.07195142437018     
   3.33065443998975        3.45967348751017        6.74890184387480     
   7.28710802161163        3.37348946993056        2.69942412410330     
   7.32862264989836        3.25472857610147        6.92382346050027     
   3.23950150560133        2.90216380884579        3.37243317203457     
   5.25533311331590        7.17777972566649        1.09600399546714     
   1.03536008714631        7.62669828494658        5.05223528193489     
   1.10945996190918        7.28858196793896        1.14015660635608     
   5.53779054804663      -0.107230180761799        5.19276732944178     
   7.35819794396586        7.46306427635180        6.65086907688346     
   3.14937454143247        7.42395490733563        3.35949955217064     
   3.17177044001368        7.71130242292863        6.74744419368260     
   7.20425380879928        7.34836226490640        3.08753517333112     
   5.41840693477222        5.59766469530545        7.13957373736974     
   1.23039192485940        5.48485532982132        3.04202804929882     
   5.27851674441402        1.51291684210196        7.22580319348873     
  0.990717004461939        1.39100232178046        3.12322225238066     
   1.01262500303990        1.49803737140457        7.10735890727246     
   5.29326573460013        1.35852743299236        2.88962890640354     
   5.03734382297218        5.36523638255583        3.23275275720703     
   1.01873252423133        5.44456613307440        6.93894323477366     
==================================================
     Total energy (eV)
--------------------------------------------------
  -273.504895944287     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.242377759292889      -0.892428136347545      -0.213091660477005     
 -0.360130635998140      -0.842160970779491      -0.269846665532007     
 -3.929394363120188E-002 -0.335098035250633       -1.84287165234156     
   2.09698155382840        1.02415635106893       2.531236777661220E-002
  0.696515050600351       0.198594715985861       -1.06659418649694     
 -0.263105667122528      -0.475589171653769      -0.607886524111427     
 -0.241836921875028       -1.35273783975832      -1.509711470327006E-002
  0.537286569873354       0.625540250647338      -0.378093064722014     
 -0.741202219308284       -2.88836743365864      -0.840494620783183     
 -0.316300559295217       0.668954852751142       0.181305263036182     
  0.373500849035550       -1.50602746391287       -1.48231221542895     
 -0.516537343929412       -1.21219943659809        1.67558654886894     
   1.12613123455293        1.78407070144430       -1.89155743142200     
  -1.54024219910630       -1.12219826418635        1.23789173236417     
   1.59034135806924      -0.740272313704551       6.269273433174402E-002
  4.370276376130178E-002  0.255423671626667       0.230373340511920     
  0.371228028368342        1.29719573719567       8.865192291616981E-002
  0.288297124902228      -0.204987456808383       0.546283394201054     
  6.684834905375492E-002  0.818388098894821        1.86319176387410     
 -0.622779352814936      -0.385761021457045      -0.220073332217636     
 -0.873703856418446        1.30899203939955       0.770408045694277     
 -0.569417465499147       0.730421313680914       0.152353722806895     
 -0.322415943449341       0.863883779332252       0.895439633036663     
  0.127154370306866        1.95892444144110       0.215728330229582     
 -0.723391659208234        1.00496656871204      -0.289881057627667     
  0.406603569524206      -0.467195034033662      -0.424717623268122     
  0.771829452779953       0.239911295881351       0.821398052262230     
  -2.34711391816259       -1.83850934255678       0.726557578223236     
  -2.02924460171285      -0.228113380570887        1.25595049590879     
  0.487500324628232       0.408841483068834      -0.928090010809464     
 -4.805008159448814E-002  -1.18770673217201       0.880966076376375     
  0.891595982954876      -0.513749579250955      -0.927408658708399     
 -0.630387765376887       -1.03348049204321       -1.40586590523497     
  0.235472531199945       0.139143879990939       5.170935162301209E-002
 -1.546186735537501E-002  0.139224603604624      -0.170863320309576     
  0.151592236978017       0.411909141611613       0.628313622764323     
  0.750432870840527       0.258748772115722       5.340027504839887E-002
  0.353788507920722       0.912267510757349       0.401067653351950     
 -2.427288335334270E-002  0.342876583905331      -0.302918063925562     
  0.614590030417153        1.83281705071561       0.515063837147039     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -60.8420195361192       -38.7055197557664        6.00722261107645     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   20.4799887655012        32.8476831993421        11.9564995004892     
**************************************************
     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
--------------------------------------------------
  2.517137340233130E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.08576134276388      -0.177462330288727      -0.195978873718807     
 -1.516376016798445E-011   8.03134099861460      -0.315975318108033     
  1.034240068390705E-012  3.302583294305222E-013   7.77386573464623     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.18206207726960        5.75734619299308        1.34880326611457     
   7.21821744962593        5.67636957874562        5.00496404169273     
   3.10164570323427        1.29768021581142        1.75759161469402     
   7.05834158213767        1.50181055226144        5.19050930428010     
   7.13402130770017        1.37536908103529        1.30509712739331     
   3.12499429104951        1.49001925659449        5.45299399308167     
   7.21303561174936        5.71932457933841        1.10187658376321     
   3.04499080694505        5.32011233582009        5.06229849786054     
   1.25897862066944        3.58375160932578        7.13958620673208     
   5.24010356104007        3.39536110978846        3.07969973505348     
   5.26468011599615        3.63869189198859        7.08470661926144     
   1.25772420268811        3.51300703600679        3.12930189800119     
   1.14177892471803        7.48537261067661        7.01113301972604     
   5.28827086638384        7.49862402895144        3.00562548587795     
   5.11677440914712        7.62975121857726        6.87667745453070     
   1.13123656827457        7.52751111648514        3.15209591274572     
   1.34512233888457        3.14249935428871        1.25270620620026     
   5.48522867909004        3.49765350473437        4.99062156610924     
   4.90228285218802        3.36821826783036        1.10124810052804     
   1.29578050131207        3.62849597134241        5.08143622304312     
   3.35298316450581        3.47192389560489        6.73260602198547     
   7.30893345281005        3.37987286884476        2.75648903926974     
   7.28057850977323        3.29969835350505        6.88098323467415     
   3.23490601369485        2.95462589077203        3.34755220932397     
   5.22944625286151        7.17247763745145        1.10908896895230     
   1.01651940059549        7.66325570597803        5.06587313654453     
   1.05430891135937        7.35823612975103        1.12941135907250     
   5.56038635162340        7.88549677431559        4.81868825879728     
   7.32406082693676        7.59156402039518        6.65734119072665     
   3.16202822858553        7.39925988626047        3.35156475087047     
   3.23581665575128        7.71160219703110        6.78241948177629     
   7.14304162306683        7.33875582408727        3.06735883659902     
   5.40265937172853        5.69058411049597        7.12118736995161     
   1.22943328091287        5.49306339895295        3.00199268781114     
   5.29644986236435        1.55774380751528        7.20341968814022     
   1.02575938657553        1.38944999205495        3.10984795819595     
  0.975950697502772        1.46313580886871        7.17363939519961     
   5.30319762413705        1.33616652915180        2.89473673362102     
   5.03851128351615        5.44348908130437        3.23769620948332     
   1.09181764338605        5.46716378114204        6.90108840946504     
==================================================
     Total energy (eV)
--------------------------------------------------
  -273.159198479087     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.150551588482799      -0.924225418634628      -0.261726449907997     
 -0.458790137659387      -0.726963735453658      -7.014696764285382E-002
 -1.197397313452025E-002 -8.044679200151403E-002  -1.71963686592158     
   1.95068287659337       0.937749173860354       0.157307122413814     
  0.809224640682712       0.305999114022567       -1.09396525137750     
 -0.263200117312790      -0.262000224297811      -0.562543536084759     
 -0.100387327792425       -1.34754460165103      -8.487726519847334E-002
  0.673581021349673       0.644214528538633      -0.295209200647036     
 -0.993702510299046       -2.56142846240069      -0.503523459127207     
 -1.874700496454201E-002  0.576007392652595       0.371950647404904     
  0.737281978362111       -1.22857676240498       -2.17325659206635     
 -0.649089729424303       -1.29215870503485       0.914168216138359     
  0.217774477271561        2.02632216156138       -1.49981423878339     
  -2.44820172773388       -1.17875305295451       0.474162243405209     
   2.85267676913103      -0.435793085844829      -0.155744651752587     
  3.837074720988091E-002  4.048804959237882E-002 -7.124542858468896E-002
  0.352685714769264        1.26022756680643       0.120245726672700     
 -0.147666054552200      -1.740958163931918E-002  0.170124598992864     
 -0.149001374179731       0.788465425653093        2.49315907911786     
 -0.690671052730144      -0.372355711181497      -0.208667291732976     
  -1.10668380099163        1.07755324970374       0.660212161637423     
 -0.675293713896468       0.594428278498982       6.986153791833095E-002
  0.333307144140030        1.02312105493593        1.00591020153663     
  0.379951594458242        1.50414563979619       0.279143176674500     
 -0.766781840102950        1.18353293461720      -0.436336905921539     
  0.545430890901949      -0.508884620009321      -0.603388409768879     
  0.821152897171578       1.627288922892687E-002  0.871518077567916     
  -2.34854443751339       -1.31344132265134        2.18859261443773     
  -1.41374994280242      -0.822439724401768        1.12092617938492     
  0.122729950467496       0.630995221961444      -0.790950936503896     
  -1.43527091346589      -0.901876221996904       0.641851738132770     
   2.39053704826025      -0.474055811889029      -0.999139430209854     
 -0.471149728766223       -2.09152895518176       -1.47424509011430     
  0.173264801599996       0.314844898721222       0.238921370345371     
 -0.150062270852150      -5.192222949557466E-002 -0.280766841426759     
  1.993058738163113E-002  0.365123405139601       0.871797826464595     
   1.13276238688961       0.622176368010499       3.508319454032420E-003
  9.066075774201163E-002   1.22562263698002       0.377660611385642     
  1.036840356807311E-002 -9.591854380796430E-002 -0.211485524287615     
  0.492858873604893        1.54298276390663       0.464028742732596     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -51.2600593137081       -44.0825641309839        10.9933214284934     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   18.1627925552089        32.8142517594127        11.4885977812093     
**************************************************
     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
--------------------------------------------------
  2.517137340233130E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.07828648247300      -0.159126390872869      -0.198997259199870     
 -1.517132919814685E-011   8.04153338406712      -0.307553832317794     
  1.054219262780253E-012  4.014979981665729E-013   7.77650611052066     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.17879502658883        5.76968571942474        1.35630073706828     
   7.22016928967705        5.69596652991186        5.01644380763938     
   3.09052940279099        1.28202361183096        1.75720243871185     
   7.06471092096165        1.51751369583881        5.19410864060899     
   7.13479656779407        1.38332752967458        1.30090775743029     
   3.13519158513332        1.47160798390348        5.44494482507623     
   7.18214995728582        5.73472781957535        1.10425632285740     
   3.03987956118905        5.33010111713896        5.04333023459710     
   1.27891110881968        3.58245958613424        7.13931741683425     
   5.23014587237213        3.42873190305470        3.09191749682664     
   5.25741998908774        3.65244050296121        7.10531094423063     
   1.26944287609506        3.52904127920669        3.16107124756252     
   1.16340362703409        7.49427290751786        7.00986225124225     
   5.29431380021243        7.50604069009261        3.02549841619671     
   5.10989331870786        7.64964209930700        6.89818297122144     
   1.12687669160643        7.54040219404647        3.16633436394833     
   1.34082899789467        3.19123206716288        1.25948310952408     
   5.53266437929806        3.49918365493530        4.99498690466483     
   4.92009756308008        3.40368222453497        1.12384875774758     
   1.31983992311502        3.61111890703379        5.09340849479047     
   3.36215037597641        3.49995715836261        6.72385769361581     
   7.31697897753896        3.40325569604190        2.82191395272219     
   7.23596409168483        3.36751540101454        6.85862043080164     
   3.22961310056321        3.02690214952120        3.32857069615125     
   5.19546505661938        7.19047048513682        1.11651899528715     
   1.00620819845554        7.69489085192663        5.07608041220206     
   1.00850247764596        7.42626115951261        1.13619444054639     
   5.54691740150646        7.84257287293172        4.80831939980016     
   7.26120110962886        7.70914873972757        6.68636644460473     
   3.17833665505776        7.38125172161314        3.33905530137395     
   3.27685066384321        7.69547903804873        6.83375579890147     
   7.10878719515821        7.32772979278253        3.03513493070263     
   5.37861241816638        5.75448909172644        7.08899300557772     
   1.23391639328928        5.50332527384868        2.96419222329293     
   5.31154483122774        1.60166465861099        7.17981742904463     
   1.05724778135588        1.39992862823703        3.11445401823767     
  0.957250105957190        1.43814599807873        7.23864695432739     
   5.31430932677572        1.32945322351846        2.90621415832191     
   5.03998720626424        5.52034422141091        3.24353992649749     
   1.17437052520871        5.51002739069014        6.87570906771767     
==================================================
     Total energy (eV)
--------------------------------------------------
  -273.117533418386     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  6.015256430564048E-002 -0.985459613763749      -0.356128777071441     
 -0.514598463714651      -0.734291203226241       4.620193465873498E-002
  1.871824082126650E-002  0.251533227955124       -1.46871851288147     
   1.57701966750982       0.693224751748679       0.198613917938722     
  0.892433098744188       0.424274368541606      -0.985131548197525     
 -0.231587373301264      -2.673733401533733E-002 -0.497498930042615     
  5.694247093360325E-002  -1.31778895394101      -0.172943113759257     
  0.797566123394220       0.632311369194839      -0.215413973027291     
  -1.04710209355307       -1.86438371215978      -0.264745715424132     
  0.370827917339296       0.546538987315955       0.580875224630642     
  0.794144216140234       -1.12761520589214       -2.44772971070594     
  -1.01682769329914       -1.20274833327459       0.100919887822722     
 -0.550255468320483        2.28926699300659      -0.761411288983355     
  -3.12351410111259      -0.920085247907942      -0.301799076439387     
   3.87121570004818      -0.133989005255493      -0.160778777699731     
  0.116243543898193      -0.155613689092728      -0.355681915489419     
  0.336426907872797        1.07734702708081       0.196154722163961     
 -0.548130824697886       0.163716957889316      -4.020616909191072E-002
 -0.273207685939301       0.740619527329801        2.34823346848052     
 -0.769716593090736      -0.276475397567078      -5.813691445808471E-002
  -1.33520508038140       0.697121814520676       0.618659712605082     
 -0.596831737529587       0.440022303358837      -6.833370755609246E-002
   1.05837023787646       0.927241235140051        1.01594767774605     
  0.562646676893184       0.899799959962809       0.319525691026972     
 -0.665472531269206        1.17680730588661      -0.567554737616403     
  0.523622261190150      -0.452773494708155      -0.711578849531726     
  0.786606595350535      -0.211121169552378       0.773650452865729     
  -1.86599748077357      -0.565260669419641        3.05386265491166     
 -0.681001582457568       -1.26228042556685       0.966185970102083     
 -0.203511191449737       0.841609167251299      -0.635763541008869     
  -2.65689630869737      -0.544767364818054       0.380465709554226     
   3.21260455800664      -0.344550778212049      -0.910017243186242     
 -0.247143470626420       -2.72079979685896       -1.33423106457136     
  0.143601505003743       0.346588579584217       0.477717570782396     
 -0.343946946562285      -5.480589379901116E-002 -0.309202919018973     
 -0.101215170800356       0.426501611572124        1.00093689032096     
   1.39170419572162       0.891479612198255      -0.127621406426824     
 -0.124993974760225        1.38551278298310       0.415497676177190     
  5.052049462261459E-003 -0.776073372940781      -0.121378679091442     
  0.320454067250458       0.826627107415302       0.377156529736435     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -45.2198064936729       -44.1252840600711        12.0005594418261     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   16.5278152386196        30.8346811148308        12.4625741358902     
**************************************************
     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
--------------------------------------------------
  2.517137340233130E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.92467385392095       4.510143761492797E-002 -0.272594747691622     
 -1.513563253131553E-011   8.05883112240432      -0.162475725439174     
  1.127313092935016E-012  4.619064091043553E-013   7.83993906698354     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.13520147291768        5.69817432254956        1.40511145068446     
   7.14604023205412        5.75616010704933        5.16004037114527     
   2.96840692445701        1.22125290212466        1.63805437283998     
   7.13825319564627        1.70117785700872        5.24076937495196     
   7.12310835251007        1.54229456489146        1.20249875494902     
   3.17882817709933        1.32358403332430        5.34410263570385     
   6.87245818412398        5.72109693388404        1.09471413944707     
   3.07214412904917        5.49017283152691        4.95845143784340     
   1.33342298866630        3.51962710020171        7.24368389801199     
   5.20480351765652        3.66468869633894        3.30148410177268     
   5.11165219955559        3.68795728581913        7.18077096377393     
   1.18252079476967        3.54977892477483        3.38941017682832     
   1.23284670079866        7.67659536482692        7.15394480672909     
   5.12972988012027        7.56617632235249        3.23275145143304     
   5.13771680004278        7.75360490760663        7.12880250527619     
   1.11920358039539        7.56690940158179        3.27520986028093     
   1.51891875385802        3.90993647391358        1.35392975719645     
   5.42244581402862        3.53911388568307        5.27686848742483     
   5.03083194593311        4.08132196104708        1.14650259291408     
   1.11931975523245        3.26638102410098        5.38366608677234     
   3.24333480384166        3.66732750636199        6.99474379778962     
   7.18392919015791        3.83027495335110        3.22531614721720     
   7.28540284084002        4.12400224669845        7.28638689909582     
   3.19539478561458        3.78138728177103        3.46599633622315     
   4.86207563394574        7.67842427314815        1.27147577665815     
   1.09167604373401        7.73422459009412        5.25046702543625     
   1.10457505261534        7.72617698574026        1.26796769322834     
   4.94731308305840        7.55924087895900        5.12057866274581     
   7.19736338049781        7.84069243528447        7.24506576298951     
   3.13492892793698        7.77082752813227        3.19282441938518     
   3.17468636788593        7.67523871063237        7.38209591961273     
   7.02015254033701        7.45883303768530        2.88055401447629     
   5.10235040504817        5.55827259161924        6.67146531104515     
   1.30078743509891        5.61680848144277        3.26466554104208     
   5.08145252056424        1.70398412882882        7.14980283337808     
   1.21087439704939        1.58790217465692        3.61345004870873     
   1.34386540978444        1.69860737555243        7.57229841408006     
   5.26106209599789        1.69436845952674        3.24261960451296     
   5.13089119453422        5.54756071338533        3.24576305940220     
   1.52026069709629        5.59050254036002        6.99830060995399     
==================================================
     Total energy (eV)
--------------------------------------------------
  -274.104120318527     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.377827816545982      -3.177219577073852E-002 -0.667618718927804     
 -0.105320287670597      -0.569773623536451       9.513490971421984E-002
  0.770988671959182        1.93068980146056      -0.866948411794711     
 -0.141858066516910      -0.177812702096174      -0.412025919943487     
 -6.534574923222962E-002  0.214408481493645       0.697016518035527     
 -0.132191081758194       0.866120444049146       4.849426328994479E-002
  0.902950700265485       0.379524884910179       0.587153114740031     
  0.628879294831305        1.05520460262145        2.00478846692065     
 -0.746291687409132        4.36322057903123        2.00515559370846     
 -0.637983075906491       -1.05894860065839      -0.294223116605285     
   1.35804152986464       0.398317280181814       -1.52553713588642     
  0.404639274851853       0.985427908406027       -1.20541816931531     
  0.459423981663398       -1.25329934694671        1.35601121344760     
 -4.381410815367827E-002   1.13611714807526       -1.20431510896104     
 -0.618437739356299       -1.35387075351157      -0.705439397297415     
 -0.472256606273158       0.304394885260876      -9.498639762824669E-002
 -0.641707488563031       -1.20940402281548       0.353688989822242     
  0.253271311052811      -0.443034929895045       -1.42039181080406     
  8.777655970791300E-002 -0.732343548701432        1.99039325090792     
 -0.182062529742876       0.162978261561333      -0.382571569210674     
 -0.661735891337492      -0.529403112892003      -0.475908955075102     
  0.779698744748615      -0.392334441403034      -0.535467183861736     
 -0.176492427647012       -2.12391577432997      -0.846519252801626     
 -0.507705523611014       -1.69340301336222      -0.390785703329898     
   1.20353702388768      -0.338575156897405      -0.218311909598724     
 -0.268818743968009      -0.110700079925164       -1.00060604253011     
  0.233292679558539      -0.362386669319562        1.67537324653993     
  0.762402657207318       0.543572170026944        1.11237657365087     
  -1.36582019595538      -0.479245356591833       -1.38761174779022     
 -0.708871608701863      -0.895086508511263        1.01860959442745     
 -0.195278479287409       0.275129569715377       -1.07059084556935     
   1.44594576301408       0.555096442554019       0.662814165974494     
  0.280131441527767        1.69638923083751        1.26618719376385     
 -0.329858158661305       0.477574866201135       0.196276696656360     
  0.758575602740636      -0.669756569685671       0.636235338448460     
 -0.391311824063446      -0.591534327847158      -0.834062693369374     
 -0.771043557700383       -2.02165830071782      -2.237231765315127E-002
  8.960502709161092E-002 -0.594472881404412      -6.897983448358583E-002
 -0.178389031193903        1.59427083916245       0.185344741926875     
 -0.696299457138404       0.690590159666445      -0.260209454127624     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -28.1664727761741       -37.2154976681757        8.19231939444890     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.78249331661708        20.0332956086728        21.8797290911929     
**************************************************
     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
--------------------------------------------------
  2.517137340233130E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.90244610410098       7.026489720304895E-002 -0.281256723767669     
 -1.506403938870619E-011   8.05295041718447      -0.131401229738661     
  1.196740208759766E-012  4.776917207470062E-013   7.84938108929379     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.12471152682193        5.67252059351374        1.40913303468695     
   7.13077462505231        5.74947685574582        5.18781970794760     
   2.95595198189484        1.23141680587027        1.61669078198745     
   7.14535904670495        1.72396259927486        5.24989159885564     
   7.12054132175160        1.57366087638120        1.20167077156810     
   3.17995702452528        1.31728715124229        5.33133152662381     
   6.83968936665755        5.71144411173418        1.10534151101714     
   3.08978602613475        5.51945126586395        4.97430456351318     
   1.32769771953701        3.53454219566130        7.28405634642465     
   5.20673589123693        3.68031098697378        3.33668979214601     
   5.09533104872183        3.69131771109002        7.18091159992733     
   1.16771761829155        3.55138744704243        3.40714342559274     
   1.22489808655892        7.68636859952670        7.20314603214090     
   5.10428222447261        7.57737389746469        3.26986724343918     
   5.12949882548095        7.74596409430167        7.17157709924889     
   1.12378129281148        7.56363256432898        3.29509171827488     
   1.52627668679123        3.95094919802090        1.39389233482492     
   5.39362630246069        3.51907454071425        5.31874513538146     
   5.06095576599325        4.12934458685569        1.13316389904800     
   1.05395824931187        3.21995715453349        5.40026154997652     
   3.24240140829339        3.63240132685534        7.03838379554278     
   7.16403238596610        3.87058534610958        3.24425483878381     
   7.31952475677617        4.12234020045346        7.35881221411626     
   3.18390166308402        3.80272127400070        3.48317783399591     
   4.87102904848375        7.72882004624981        1.31990960433271     
   1.09190225001275        7.72077236266969        5.25785454981449     
   1.15630047524122        7.72235056975798        1.31090440093775     
   4.90805732143952        7.57714560614390        5.11604949203928     
   7.24800026104683        7.78025584791176        7.27701203293786     
   3.12166620894430        7.82038645349593        3.22117385725403     
   3.23754511682228        7.71263331581948        7.43420907465251     
   6.95104572892809        7.53170350440587        2.93773627838302     
   5.06861879157378        5.60179230025839        6.70511405736425     
   1.31137802006266        5.63155049984992        3.36757295455347     
   5.05727697472529        1.67145339402230        7.19741979342393     
   1.21470980288009        1.55987074846235        3.64570409105013     
   1.38229235779697        1.69192849186107        7.58994106769667     
   5.24955817059164        1.70001084573948        3.29196547603201     
   5.13049735438322        5.61522038721032        3.26910106062228     
   1.47192551514224        5.59618782392816        7.03020090340505     
==================================================
     Total energy (eV)
--------------------------------------------------
  -273.775035574268     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.129688246272614       0.261467637600362      -0.553722783942876     
  3.189638327593607E-002 -0.409059870792464       0.104497832817749     
   1.07127388704946        2.22926982778806      -0.763206227655730     
 -0.282354037202387      -0.480805140549677      -0.460836160827546     
 -0.238133348639735       7.111789114472533E-002  0.606350507486303     
 -0.241692758340665        1.07875649965476       0.215225884786540     
   1.04300657534230       0.780621701990012       0.835910554543545     
  0.556231111418253       0.935166504190710        2.12752885645267     
 -0.639950221899490        3.88771891013325        1.42797538703267     
  -1.07925435683990      -0.722157500652215      -0.412870041697377     
   1.42038845481723       0.385059372974038      -0.785633675399528     
  0.756465720245971       0.799521976932776      -0.942132910520999     
   1.51047325157949       -1.51751288307344       0.657702090030126     
 -0.237331645725991        1.40427010947629       -1.75562457798888     
 -0.189680164149129       -1.39881814156698      -0.713634016171072     
 -0.877016709983680       0.537840819416305       0.191028087999989     
 -0.774856779474114       -1.41409166217425       0.204735567609476     
  0.373575331643737      -0.249506976204378       -1.86345738043370     
 -0.149234481332062      -0.937791848997625        2.27297070334578     
  0.233869470652531       0.550878221536632       0.236228031067911     
 -0.929940091575212      -0.372166036668940      -0.527305510447489     
  0.709710506561421      -0.404411167022018      -0.611418556533190     
 -0.670688440551548       -2.17800081831974       -1.14192863293486     
 -0.335930457863203       -1.68254050051411      -0.353620682940749     
   1.19422139886583      -0.441477061613524      -0.496295053024802     
 -0.194714664504362      -0.137544609267297      -0.202229895645524     
  7.480144987037556E-002 -0.428394201700971        1.52960953367018     
  0.755230412107896       0.477147018872257        2.12466676349419     
  -2.23766155531931      -0.140482504601970       -1.18825237731151     
 -0.685224835393926       -1.22978508203678        1.01291308878744     
  -1.44874169650871      -5.352080966759507E-002  -1.26584310484081     
   2.53955455335596       0.277226378832632       0.360773479937792     
  0.489606570258736        1.22785938435220        1.14396623456680     
 -0.443313980369368       9.605947034391839E-002 -4.990140940633862E-004
   1.00004732644132      -9.072328763406347E-002  0.507587225662201     
 -0.480677082687182       6.935269061313061E-002  -1.14105421197468     
 -0.998551483596054       -1.70136742320372      -5.286369667628200E-002
  9.359348695904876E-002 -0.256755187651256      -0.136341560682123     
 -0.247968191964180       0.477669991217724       0.119063309374336     
 -0.338798676057061       0.699265638283888      -0.314201770416350     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -8.65383167513091       -34.5564233286858        13.0841982141623     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.37704709225017        16.8955461203394        22.3899027308266     
**************************************************
     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
--------------------------------------------------
  2.517137340233130E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.88086638142990       9.324658631547196E-002 -0.289380133429593     
 -1.503213651876743E-011   8.04628793861619      -9.805565744278612E-002
  1.214640135017259E-012  4.821333263507450E-013   7.85941357252391     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.11357933720464        5.64534332660542        1.41362916774236     
   7.11904011513679        5.73888709443993        5.21762881984783     
   2.94670415578531        1.24570596251809        1.59341998882596     
   7.15232589434018        1.74340301540257        5.25878645343696     
   7.11665468625942        1.60294557965752        1.20518605465866     
   3.18116312837715        1.31344158866332        5.32135334779142     
   6.80965572997093        5.70352754311827        1.12038223713183     
   3.11044441361696        5.54901041441348        4.99931926601001     
   1.32155087781720        3.55756946228145        7.33077742847634     
   5.20822351522622        3.69131526218486        3.37337459735217     
   5.08359168098232        3.69375206356923        7.18269250794236     
   1.15714364026668        3.55359603782953        3.42510442641909     
   1.21932347985134        7.69082561286592        7.25767541743311     
   5.07834756075616        7.58962413810749        3.30616123078963     
   5.12237987929297        7.73264795128239        7.21453114042312     
   1.12605410210179        7.56231837148882        3.31832061995039     
   1.52551201499656        3.96947365131126        1.43610705212424     
   5.38017675895687        3.49326798137298        5.33719126709864     
   5.09246489044320        4.15957530318517        1.15487848741726     
  0.989805802409236        3.18861958554900        5.42402681626011     
   3.23458498342226        3.58635225164709        7.07945692516402     
   7.14048416546888        3.90289594220869        3.25739474117246     
   7.34401038928166        4.08505738434885        7.41350218906340     
   3.17800225665348        3.80026019036711        3.49539508108154     
   4.89485655567415        7.76816629766609        1.36314351737980     
   1.09169815583791        7.70447621792813        5.26796178644521     
   1.20866101748530        7.70528325919120        1.37386202695562     
   4.88111085413590        7.60008573529360        5.14825244655435     
   7.26049308924463        7.71806253313109        7.29386795366726     
   3.10617286693830        7.85002388660422        3.26721154060619     
   3.27491622772253        7.74958205723400        7.47292550630242     
   6.91693447921122        7.60975432950054        3.00804973706647     
   5.04658039777155        5.66222784647824        6.75787819319605     
   1.31644841078006        5.63979861311272        3.46628280236665     
   5.05032251673261        1.63889218056701        7.25354368455622     
   1.21296798719421        1.53259781046941        3.65686746306186     
   1.41037715482082        1.66032960279628        7.60551569038864     
   5.24242866295629        1.69563690693509        3.34127014167249     
   5.12581681516326        5.68871042016915        3.29388251497676     
   1.41864849949276        5.61032659874544        7.06253360441782     
==================================================
     Total energy (eV)
--------------------------------------------------
  -273.720015670209     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.111528682151788       0.467460028740508      -0.435705984775080     
  0.161144341757246      -0.245640687921305       6.660592949001735E-002
   1.39531389478705        2.36622547350345      -0.508618922601992     
 -0.491251893171292      -0.882484194600929      -0.468269347037624     
 -0.396731894863961       7.179152555115038E-003  0.542413054763063     
 -0.361149563626987        1.31484291754952       0.389478795451014     
   1.26626188989629        1.00658041740601       0.901688749700271     
  0.456669181924388       0.697837395503283        2.05622126432749     
 -0.337865434038587        2.58749164680126       0.883429101548748     
  -1.45086571566639      -0.547899047332155      -0.704427619682142     
   1.48495861959873       0.426183788305669       0.147863512310627     
  0.931718225566957       0.681067767809429      -0.551564810367924     
   1.99940759871631       -1.67226325694903       7.268048112748102E-002
  1.401789186959364E-002   1.98224088178298       -1.83857268266359     
  0.269776125603320       -1.24604195339058      -0.698397864310626     
  -1.16099672837278       0.643775709004664       0.678129348849142     
 -0.819309140374290       -1.45223659420691       8.325654589882285E-002
  0.284217430941400       5.901903479837129E-002  -1.60329721316465     
 -0.478723089114558       -1.29332309256762        1.78085871319842     
  0.726329755785220        1.02352353182920       0.471597138670137     
 -0.904722091046845      -0.128172130482968      -0.562373664530999     
  0.671069571340745      -0.364683765935622      -0.693604571347085     
  -1.37339911007718       -1.86262305454719       -1.08151139724658     
 -0.138014044894157       -1.47588667887040      -0.183207427272514     
   1.04150375107768      -0.527647465838803      -0.651414198837021     
 -0.119513381983797      -0.129538949639281       0.621423512760860     
 -0.197904084224550      -0.528153527370319       0.748167060332911     
  0.760675691594994       0.374909124261334        2.27006450087747     
  -2.57362218569194       8.665890863140593E-002 -0.851821812836402     
 -0.431386155683573       -1.40387661291677       0.831202105694858     
  -2.32796405180558      -0.364018603284358       -1.22435989343821     
   2.76243609406405       7.610161450304500E-003  0.196416751649020     
  0.574011686540124       0.387283044055772       0.998092818746527     
 -0.494554126457947      -0.354447614662447      -0.205615521220233     
   1.14495266245283       0.571049858058194       0.366224021495053     
 -0.492426377477535       0.722218272085024       -1.29032344916853     
  -1.23223533677265      -0.741492769901895      -0.159806541147051     
  3.850857607847435E-002  8.891043967013518E-002 -0.203117552716738     
 -0.311757389081678      -0.768629234674186       9.287250228747097E-002
  4.535190233676704E-003  0.484892263058199      -0.283693579621941     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   9.71151208676524       -30.9537199574789        9.92417130026165     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.200028510129732        12.3695288247823        22.9700833436174     
**************************************************
     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
--------------------------------------------------
  2.546244398160425E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.74182153875970       0.225476631014214      -0.111964850655351     
 -1.426506113234550E-011   7.88218903264521       0.338062970557784     
  8.708830372932466E-013  7.056581378659242E-013   8.02533601380737     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.21695789575461        5.24606513377592        1.66265102416129     
   7.11938847279249        5.42684993658006        5.77173273058253     
   3.22439208206209        1.72233931837327        1.32717404809417     
   7.16298524624081        1.55525036734426        5.62228395905194     
   7.02361711463638        1.82658091537090        1.76277972132727     
   3.20403288599485        1.61153683106675        5.58327064376144     
   6.90494153672760        5.53377203709911        1.75010545330269     
   3.41519907667024        5.79213296111823        5.95591890239498     
   1.22072185048829        3.41566351181212        7.74564846298034     
   4.96917374595554        3.59997018127933        3.65904980322232     
   5.11054860020162        3.38166508844901        7.79404859264698     
   1.24018209117948        3.63465076443602        3.84817323487430     
   1.20938561404314        7.35927152339732        8.03784565811650     
   5.10461691191939        7.64336570881566        3.82885610494991     
   5.16352568519546        7.47367060848003        7.85721734815481     
   1.26333989936911        7.50176885785906        3.93825085212751     
   1.35935455462447        3.77183163402831        1.91871448303930     
   5.29359611960982        3.79330909141384        5.70120008091376     
   4.93723505755943        3.37647079984657        1.72385256462074     
   1.21708938797987        3.43226228072052        5.89478317327468     
   3.16793353364263        3.22047472456155        7.65158818408096     
   7.03966889094801        3.53344149072717        3.47611536754679     
   6.84631999062470        4.20076836231356        7.88438818240964     
   3.18486465944754        3.59626931567683        3.96530440050699     
   4.98360400541741        7.48459906591774        1.84874077911312     
   1.47827876110854        7.80532319880736        5.96379771995824     
  0.982806056444937        7.08051725408647        1.89904428792634     
   5.23286075415595        7.75332840995661        5.90049424218758     
   7.01812040580909        7.22622442052911        7.78245141508960     
   3.24736011640238        7.63945642154360        3.81541152829203     
   3.07788338230498        7.80080378127239        7.84801743621681     
   7.05317508403603        7.65817992295757        3.92952930097584     
   4.84924055975358        5.54079004312489        7.87778320081363     
   1.11215685384353        5.45615643399213        4.11611988034208     
   5.25522439816836        1.62131670456468        7.38905059102089     
   1.49609336293130        1.55409208564709        3.53435498504278     
  0.866153357979273        1.40877896933599        7.94724462186500     
   5.18272015708459        1.62279036063007        3.48620232623606     
   5.03571777929977        5.64573941625976        3.72004808369161     
   1.79414030488732        5.41158316665634        7.67558932529768     
==================================================
     Total energy (eV)
--------------------------------------------------
  -274.637001257692     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.156947388809708        1.60167995103575       0.391551290492536     
 -0.598020548630578       0.868584806207347      -2.163066574920088E-002
 -0.963315709208884       -2.52458493075147        1.96091639552078     
 -0.370150318882141       0.338201612981389      -0.341087482155517     
  0.620396487066376      -0.604270499857816      -0.146895179069282     
  0.264227457017081       0.107495560330294      -2.032613864248900E-002
  0.220194735909821       0.748398082073420       0.865093353856938     
 -0.472247092843542      -0.577676423360282      -0.888468698856818     
 -0.734776240620027        1.77167634956365        2.12485985225638     
   4.04165340341628       0.554314988881039        1.90306275624454     
  9.678930678734415E-002   4.90425658217434       -2.41232407852895     
  0.354031573123745       -2.58073923052253      -0.670190491308068     
  0.426891392402009      -0.315139383032934       -1.18339250863934     
  0.451241615973029       -2.13022124226634      -8.346351440351416E-002
  -1.99160749006453       0.634179886718006       0.997612142994594     
  0.344742078390932      -0.623903029221520       6.704827090178590E-003
 -0.277419529336139      -0.583434018787413       -1.45841348062939     
 -0.252020661811462      -0.657726918158575       0.157985398525205     
  8.619140373369420E-003  0.467691669793693      -0.678142668925965     
 -0.844923729669065      -0.808275453299663       -1.50292054216740     
 -0.194606388223687       0.119651387793470      -0.540633650860505     
 -0.294012425930866       0.489551353351291       0.452360930771247     
   2.85454648202791       -2.08999172833476      -0.397049037171065     
  -2.09419500976676       0.322140892677971       0.299293662200881     
  0.517647827916214       0.546129912616680      -0.422260987130227     
 -0.955117097246057      -0.762856559399538      -0.249891567013567     
  0.526559794250539       9.295650022864793E-002  0.574110714485489     
 -0.499094183355013      -0.701982481739906      -0.925093868415736     
   1.45646998994948      -0.231899403203721      -0.329159527735917     
  -1.96947123469126      -0.648278999945253       0.307905389494801     
   1.42125063812536       1.808099003420091E-002  0.686536604158479     
   1.10036905000906       0.262550408172106       1.232251828308092E-002
 -0.430410346691627      -0.222506980818676       0.180552231446145     
  0.212414458454581        1.69147080006225       0.350143363684027     
  0.850437105675795       -1.94755863013177       0.381589610226835     
 -0.842645794384472       0.762072708978806      -0.331481103983162     
 -0.501590775974788       0.829138294478623       0.146476273688728     
 -0.188925205660837        1.27625093671430       0.481542955560363     
  0.262728709059788      -0.706729420670051       6.704027262921874E-002
  -1.39815723079560       0.304882149790205       0.255211791897425     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   39.7409511812480        9.34697421186180       -22.9723155537242     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -13.0981173578278       -27.7355304855594        3.90307111764201     
**************************************************
     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
--------------------------------------------------
  2.546244398160425E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.75508650676301       0.216487761681406      -9.482474185549808E-002
 -1.425929343241791E-011   7.87967184366879       0.345731583989742     
  8.700324142873142E-013  7.024659741070013E-013   8.02941767393889     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.23336323831648        5.25374554911709        1.68385917599309     
   7.11372595216739        5.41572240468116        5.77932072630495     
   3.23162405951308        1.71198122335107        1.33170873069752     
   7.16487719486178        1.53567560180082        5.63835112210566     
   7.03448294495612        1.81775216622471        1.80383033701808     
   3.21812532163196        1.63071927411785        5.60512092518449     
   6.94941844576707        5.52538539463461        1.79252011688299     
   3.43182308923223        5.78683444425042        5.99265325969947     
   1.23043177153763        3.38392001679874        7.75555510943420     
   4.98054815616261        3.60054504820376        3.68267620902784     
   5.11395298076414        3.40457473374757        7.79912249457796     
   1.23436682068713        3.61391335043186        3.84036056656474     
   1.21871619515224        7.34774441750907        8.06049907654041     
   5.12089057529271        7.59068367115474        3.84508688448185     
   5.16815599528259        7.44350092893711        7.88350551534635     
   1.30403322907289        7.49655142152598        3.94646194149989     
   1.34614058535828        3.75633399888620        1.89443707996012     
   5.29562890468126        3.79231687305216        5.73206306786833     
   5.04238019141641        3.43603764798251        1.77570934854825     
   1.19957223853749        3.33432779654022        5.86366597841791     
   3.20601650029400        3.19518644362217        7.63639364326848     
   7.07630883926316        3.47073136936224        3.53351836133271     
   6.86427619330317        4.20848798447816        7.90959352653657     
   3.15622054843726        3.68521450849970        3.95767774791268     
   4.94911807905693        7.53112669827878        1.86451191962303     
   1.49270812167737        7.76049756280712        6.00663258573992     
  0.944495244571501        7.12671690079376        1.88818564427377     
   5.23295596221262        7.72597223100428        5.90745328214366     
   7.08755655938883        7.21419291789754        7.80888328292358     
   3.24951486870754        7.65592625106870        3.82235013008229     
   3.12488440710450        7.88959710064547        7.91819810253515     
   7.04271494711288        7.62916299735009        3.95537862079360     
   4.85454502269684        5.51531998337705        7.86083018978357     
   1.14943016518039        5.46839459179107        4.15671485124821     
   5.29088026456169        1.53670467641944        7.35278589962367     
   1.48693194252959        1.61438421558568        3.59288136123744     
  0.856034114332526        1.46999212772625        7.97552770882448     
   5.20788651732881        1.63233026427306        3.49593945858861     
   5.08431698641936        5.64239551117950        3.70368998273898     
   1.77981758418874        5.37407664934703        7.65547629262832     
==================================================
     Total energy (eV)
--------------------------------------------------
  -275.153961422224     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.225319285901081        1.39040560055759       0.301876229301909     
 -0.282889171125401       0.831340321594357       8.035258840973587E-002
 -0.501604770031861       -2.14955031319569        2.09602311739105     
 -0.319382318277509       0.234784404325949      -0.350397584342911     
  0.469611978526075      -0.709207130091193      -0.318790031775714     
  0.284330206531817      -6.308136611571367E-002 -0.153993727192240     
  0.108463616608921       0.633034602359495       0.683263161224051     
 -0.724332984158037      -0.532687371893798       -1.22729017399197     
 -0.507819864274942        2.39728975634024        1.27173433861012     
   3.42945494629295       0.172606780667802        2.06711087810108     
  0.791977930383273        2.92406995900118       -2.18953894430637     
  0.486801924139420       -1.91551292630953      -0.433568884664689     
   1.15779807268483       0.347063385587228       -1.64922071282961     
  0.217729036530848      -0.488308995447997       4.686047512915286E-002
 -0.864875175540380       0.946832691127194       0.906547659261416     
 -0.363350738098348      -0.441248760416394       0.390373892315434     
 -0.154942293070490      -0.326554263034206       -1.10906160800317     
 -0.391898070585096      -0.725347031191952      -4.273953071847790E-002
 -0.447819522193926       0.339446181301994       -1.37033246780947     
 -0.784132350688067      -0.470748347253589      -0.762515685545626     
 -0.704550450222171       0.237286145923348      -0.479574614820485     
 -0.538385975377868       0.775184154651444       0.549170260472341     
   2.55980307965314       -2.17612946348001      -0.494772931278987     
  -1.03339348774720       0.280716849043776       0.208260879748460     
  0.683446715996095       0.221646639034372      -0.426167972498551     
 -0.728820376270310      -0.569860800547609      -0.470796017749648     
  0.732399390798202       3.310435098165210E-002   1.21573913787767     
 -0.482630562997734      -0.973201564522168      -0.896643745307691     
 -0.181268583866220      -0.363072595337937      -0.488502275765109     
  -1.91795579648184      -0.648086089417784       0.277586425206910     
  0.678483510573509      -0.683245482165528       0.411155505030673     
   1.75502606485446       0.215624118894782      -9.136642629827697E-002
 -0.460159869655667      -8.973283373068386E-002  0.529083270713501     
  9.501047500110206E-002   1.22379719947924       6.320252506408014E-002
  0.664962362057510       0.370612404932868       0.925982311807837     
 -0.622327806944095      -6.483271310158763E-002 -0.458209453922383     
 -0.482165099543824      -0.345001603984090       0.158278705627421     
 -0.432695242349219       0.550553650808066       0.628217420442225     
  0.178681449972570      -0.984620767111037       6.720157913539408E-002
  -1.13904764083693       0.598392385701797       0.535189002948667     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   24.3160963524665       -9.44544343507608       -29.1834226520955     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -9.08209329310871       -28.9072960539039        3.20067753381982     
**************************************************
     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
--------------------------------------------------
  2.546244398160425E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.80683113275269       0.184678025437665      -3.171354172649679E-002
 -1.424092136031157E-011   7.86547508395848       0.370747143700168     
  8.737575812726943E-013  6.853076586456687E-013   8.04368140382792     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.27726342184738        5.29538866175254        1.76798800924625     
   7.10081054712626        5.39731320372396        5.81386938702286     
   3.25181486588961        1.64433676239138        1.38321959614991     
   7.17541981185139        1.47134132630774        5.68437542556109     
   7.08070077512588        1.77124464468636        1.94879516982888     
   3.27266040625091        1.68533047155230        5.68230272422802     
   7.10490118367380        5.50132644845142        1.94368510581062     
   3.46840118354615        5.74526950762010        6.07828299785044     
   1.25371760801129        3.31811553516071        7.80643089574193     
   5.06106188794909        3.58648803024196        3.79598743112443     
   5.14591438087449        3.51618388208375        7.79978537877545     
   1.22504483776826        3.52930549764480        3.81151686633545     
   1.26432604650612        7.30907000279409        8.11601286710798     
   5.18273514772258        7.40812983128066        3.90485226440884     
   5.18614534242748        7.37124557954219        7.98058323089442     
   1.42335911512051        7.47090641049390        3.98906561119141     
   1.30146606107210        3.67498001798005        1.72366834498763     
   5.26597993570139        3.72352725611377        5.81064612372042     
   5.30594236007490        3.64850881932831        1.81509214105766     
   1.09179574523392        3.01191061806239        5.74034230866927     
   3.24699111325512        3.11902521317490        7.55312915708160     
   7.12575398964639        3.36028910687733        3.77533531692319     
   7.14432366984730        4.03231609212721        7.95981116070559     
   3.08896499237266        3.95724354395408        3.94874388708834     
   4.92834021385107        7.65577027535364        1.87523502327300     
   1.48948369832620        7.57493707797419        6.09039702922859     
  0.912673599492799        7.28693744178528        1.98164865333694     
   5.18891926682842        7.50181080051430        5.88666075323339     
   7.24434239852605        7.13832415072512        7.86091334550605     
   3.20118198289815        7.65544033456524        3.86496772793862     
   3.29112591877219       0.167320348650288        7.78467862223252     
   7.14100615910739        7.55316559293650        4.02059915239224     
   4.85800200081615        5.41715000674752        7.88676309564057     
   1.27686655038894        5.59005065243489        4.26220227147173     
   5.47545922973341        1.35962343531629        7.36290316967203     
   1.43395036432261        1.72520332284835        3.73167582971019     
  0.834961001850163        1.54250942875200        8.06106251346899     
   5.20766152281912        1.68854264505180        3.58929779334294     
   5.25625968209191        5.53471350380745        3.66640274007011     
   1.64982335231489        5.28945926036669        7.64652900562365     
==================================================
     Total energy (eV)
--------------------------------------------------
  -274.375433091413     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.409721187558339       0.673678189409082       0.220104600995326     
  0.641433037086212       0.541687300459318       0.433758222348884     
  8.045844027519557E-002 -9.737767377882907E-002   2.28481965269620     
 -4.535505768376934E-002 -0.236637064679981      -0.319031220349045     
  5.849737283263736E-002 -0.636075542615211      -0.746168302382640     
  0.176240226443271      -0.847791180663049      -0.530206938888228     
  0.163068750802704       0.282587651817002      -0.494258491488458     
  -1.79924415277705      -0.717546496527455       -1.66108533831998     
 -0.565165093003500        3.01923653705514       -1.18341252149271     
  0.900468767826147      -8.915510186516309E-002  0.331422154637912     
   2.03538313864004       -1.15616957800335      -0.530746714865963     
  0.424207050585640        1.28583278229584       0.572611504788064     
   1.36004745636639       0.976936265566532       -1.53172099777940     
 -0.217547251775504        2.93199034604050      -0.134521044121241     
  0.885354874511060        1.59851790725687       0.151668044043389     
  -3.33890428334048      -0.373402981219918       0.847911967983831     
  0.436196310264402       0.100317379719239        1.26879354111988     
 -0.201254253265589      -0.268886008289723      -8.750159326638988E-002
  -1.09270401233716      -0.356483056187675      -0.912539960765662     
  0.137653157790912        1.17108304651932        1.43509472782478     
 -0.654131124298007       0.459539207780066       0.619410479075363     
 -0.660485530990538        1.15709112116160      -1.347028811335693E-002
 -0.438405546528382      -0.673303528086233      -0.435550618478230     
   1.54081707734305      -0.641159765356814      -0.183231908032660     
   1.20529444693760      -0.801684878018556        1.07251548603176     
  0.178104132151036       0.448892259698162      -0.188946427486879     
   1.01940210475562      -0.249735113294663       0.636646821869375     
 -0.108489471356662      -0.710882515596468      -0.186907520620007     
  -1.80481476783614      -0.838444603297678      -0.277027557192809     
   1.72744485185214      -0.339221383536393      -0.200873190855007     
  -1.52600814913251       -2.52383503243946       -1.55822648425990     
  0.349607616445532       0.234312029133001       2.275110721760119E-004
  0.106365928556907        1.24635084342792       0.962087502395649     
 -0.464571110458593       -1.31694175007193      -0.502783364240383     
  5.083541059614435E-002   2.05037799217724        1.06520837353462     
  0.398327727848909       -2.55885841959835       -1.38193317299842     
  0.158565333174305       -2.11700890402099      -0.191239861350560     
 -0.927291039738386      -0.972466055740042       0.552041172005549     
  8.581325004421832E-002 -0.608309145131458       0.249694601836960     
  0.136332654176200       0.952788389035476       0.549736198411207     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   3.45918305940084      -0.336028596786422       -35.4505069465925     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.78120413015352       -18.9575509941351       -4.89693085849190     
**************************************************
     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
--------------------------------------------------
  2.546244398160425E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.85479894060146       0.154074464354312       2.481630725484412E-002
 -1.422708474564744E-011   7.84828937623559       0.379168811475756     
  8.915401448645266E-013  6.451916457148850E-013   8.04707601884801     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.31624336566149        5.33961370492376        1.84139769961872     
   7.10389399336335        5.38372874625574        5.83768230697756     
   3.26545883474210        1.57826900110697        1.47039285512805     
   7.19484380427219        1.41440450510908        5.70196687233452     
   7.12546115725152        1.71820937541177        2.05276298903192     
   3.32344558289098        1.70904422567316        5.72998990569347     
   7.24156189179712        5.48171010026356        2.05134419851505     
   3.46452269068326        5.68828236798704        6.09609564071976     
   1.26914377568290        3.30770459137589        7.82287152268345     
   5.14243998660239        3.56170154667046        3.89489397162812     
   5.21498289793420        3.59172844088432        7.78197982373446     
   1.23442894899970        3.47737636115674        3.78612726847406     
   1.31429753691074        7.28817151560421        8.11408957498101     
   5.23553328140336        7.29311368163819        3.93752764608516     
   5.21705613384612        7.34777544170625        8.05176952306450     
   1.46161144549420        7.43799900845745        4.02400237968749     
   1.29419406596236        3.62095703150518        1.66942430593900     
   5.20413390494578        3.63485867858473        5.84520972128947     
   5.39690311721777        3.78787309753916        1.74547597465970     
   1.02657255183175        2.87385605029050        5.76407101872766     
   3.22046360639020        3.12059214151988        7.53784257331956     
   7.09351014941017        3.37092391261544        3.97620216333479     
   7.36084503721994        3.79554696050653        7.93651293736885     
   3.19983935679764        4.08605949844821        3.94394197194433     
   5.04766747794110        7.66875440623003        1.92518903989554     
   1.49426470441745        7.47527883532837        6.12491787294493     
   1.03002207811611        7.38662007887193        2.10434389093364     
   5.13504606779824        7.22099866217276        5.87783753070425     
   7.22236593473059        7.02382891337390        7.87054260117182     
   3.31365734820094        7.61093811791352        3.86978107830017     
   3.29442548021373        7.88667524212824        8.17470352491656     
   7.26346517394280        7.51029261000247        4.05439492927484     
   4.87372275010396        5.41148188666760        7.95315958687390     
   1.34381817307134        5.58826555936050        4.29128121722054     
   5.63271962688216        1.43592302152566        7.47856871023445     
   1.43179840301148        1.56738222351875        3.71170269983768     
  0.848589082100562        1.38031041264966       7.115172249683947E-002
   5.11743024795681        1.64011645779367        3.74727020430059     
   5.41574911408401        5.42709202928539        3.65061717635877     
   1.53935887256197        5.29295905583105        7.68085111388886     
==================================================
     Total energy (eV)
--------------------------------------------------
  -273.904476894881     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.375833422430167       0.539365585858470       0.161637466864697     
   1.03237200334508       0.374519106667302       0.452640383100462     
  3.163337720691776E-002 -8.220373712914357E-002   1.27732891506837     
  7.768469742709824E-002 -0.593522543661312      -5.524279729892830E-002
 -3.256940490208707E-002 -0.494860060251969      -0.927621968936334     
 -0.183740020017409       -1.27426091232458      -0.828285120010930     
  0.404363305731889       0.361217780977284      -0.899979420872996     
  -2.54054456286690       -1.10130549293870       -1.26547623750154     
  0.615265146984718       0.299581572523545       -1.98778363877117     
 -0.185271256878085      -0.221866128627719       -1.26011943619484     
   1.51750597758617       -3.63203368770248       0.824736742997038     
   1.07010911273907       0.531259121965285        1.55378320956740     
 -0.810248873004302       0.608940325538588      -0.908624613913358     
  2.326016452190024E-002   3.19684475359910      -0.292248337424940     
   1.57626841416777        1.90248877335525      -0.606127581753481     
  -2.10292075688232      -0.394273062887502       0.764993323295233     
  0.749046621874202       0.201533086531706        2.13363890937860     
  2.362460956441019E-002  0.254672080598178      -0.571550407328716     
 -0.879094802491953       -1.35514570783559       0.584383121476456     
   1.15767986140620        1.67834776837300        1.04594131089308     
  0.605213344875173       0.692007660445704        1.31777213986644     
   1.20277720864848       0.401019515971499      -0.555542229831230     
  -3.95513305660234       0.783433928175348      -0.110731768185992     
  7.140530595317243E-003  -1.70141857940586      -0.208878383094911     
   1.04947695402650      -0.781741721744183       0.817879876032065     
  0.290234182268237       0.609127023547343       7.579194933805659E-002
  0.746956882959571      -0.761535884880473      -0.854015499392370     
  0.927606331897763       0.423023069320828       0.799583137809760     
 -0.163555496481213      -0.253105364946243       0.362952691193779     
  0.503151378527383      -0.676542812980538      -0.180736380795887     
  -1.09960424326844       -1.33050209427844      -0.840740476915821     
 -0.849006393232799       9.708811230657913E-002  0.359539498508228     
 -0.173867189453242        2.11561343754365       0.422803709994110     
 -0.770968168427146       -1.98818971880316      -0.597421564995202     
 -0.987309734836303       0.554099130343373       0.806441062300969     
  0.129121604134260       0.260126969477518       -1.08407312232769     
  0.840132175432492       0.167900164955331      -0.625165462457782     
 -0.285223674456145      -0.614552886195449       4.213590762621335E-002
  4.019370567477443E-003  0.770464043207341       0.519825801541930     
  0.806056777146278       0.435038421728268       0.332716791575921     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -7.42501086247466       -13.2300948356136       -36.6374989615490     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -16.5526476597307       -21.0745093750473       -11.1448596500602     
**************************************************
     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
--------------------------------------------------
  2.546244398160425E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.87196925185079       0.136756860726110       4.727887782203215E-002
 -1.421137593580716E-011   7.84381897207983       0.381139726642437     
  8.842858536572231E-013  6.660797022096372E-013   8.04698728793912     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.32955115311491        5.36018196155386        1.87026512481744     
   7.10761432622485        5.37144078024499        5.84797690254420     
   3.26718227055569        1.55133825380094        1.51207084306885     
   7.20390043494989        1.38476955139061        5.70594396323184     
   7.14009534130978        1.69033159839430        2.08670067555590     
   3.34223625980462        1.70859563273009        5.74362042528424     
   7.29463801750709        5.47310908463125        2.08693815284720     
   3.44889526085311        5.66170771992556        6.09375362957848     
   1.27690513871999        3.30656754248861        7.81826871265519     
   5.17318546709360        3.54811016712888        3.92768898172980     
   5.24650702848294        3.60593458566591        7.77647928084528     
   1.24314953498394        3.46102960491505        3.78053824506631     
   1.33183477720360        7.28516306265439        8.10740697019237     
   5.25478711090582        7.25928051126907        3.94834577926004     
   5.23454828206375        7.34418996764092        8.07652565143674     
   1.46228483537406        7.42688348104752        4.03890861759567     
   1.30914256759654        3.60130846597682        1.69804178047186     
   5.18369639600304        3.60303345087032        5.84849665614692     
   5.40097895751818        3.80591177118708        1.72839835683249     
   1.03414818113407        2.87274783193634        5.80101324372247     
   3.22518925751152        3.14343892732756        7.56421907987622     
   7.09074553648229        3.38407841539308        4.04172349576989     
   7.35401695192345        3.70816481852823        7.91607726068716     
   3.25833039144226        4.09057124128616        3.94002104262116     
   5.12898363098678        7.65091849496467        1.96130829847879     
   1.49951885894706        7.46189771100612        6.13892593563613     
   1.09693902647207        7.40214042617511        2.14008607723692     
   5.12978495753816        7.10658547226670        5.90244007932770     
   7.19445789517064        6.96581391689722        7.88226410930557     
   3.37955132799436        7.57735747566374        3.86355702299234     
   3.26603988174885        7.78098460892674        8.14263254660435     
   7.29081211463715        7.49259081387205        4.07220727612053     
   4.87575878684010        5.45104727926195        7.98844955716195     
   1.35258632031253        5.54358173310652        4.28336983029461     
   5.67481334010280        1.48592460046604        7.53881891514387     
   1.43856125100899        1.48442023162654        3.67089061974332     
  0.876953118777796        1.31313910010749       8.049145103418889E-002
   5.06802154090888        1.59497614844007        3.81166205815676     
   5.47526409126738        5.40914441360577        3.65401921306308     
   1.51413504808920        5.31350921301699        7.70014067443936     
==================================================
     Total energy (eV)
--------------------------------------------------
  -274.212245468618     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.312430620935924       0.390143158178354       0.170851279227502     
   1.08141307728974       0.269252763591082       0.465998240515036     
  3.833028050143123E-002 -0.222362464911331       0.858271937095343     
  9.985448221429985E-002 -0.433865015919582       0.142247661964835     
 -4.373267727075411E-002 -0.354255203310379       -1.01359820508163     
 -0.334083523197766       -1.18278307144643      -0.725206101609177     
  0.383661687456031       0.294265068131069      -0.967596491294337     
  -2.65026086888360       -1.31535292489550       -1.02628153766922     
  0.258605247606096       0.178932613850308       -1.61743408745482     
 -0.539817430677310      -0.625051974994212       -1.68616828530172     
   1.26013247549302       -3.15473406303843        1.40632807839916     
   1.12126346890580       0.537088254052932        1.68662079344784     
  -1.27476499709036       0.157979876556433      -0.779459723612921     
  0.110454442556103        3.32132960205626       0.226646920316866     
   1.50680567608721        1.83965178574225      -0.583385001661718     
  -1.47428509000323      -0.929789835818228       0.843962018711946     
  0.576377680473251       0.200882314549955        1.94086663582443     
  2.134153904601207E-002  0.363657137167023      -0.408798692257891     
 -0.695072860611829       -1.46019701249073       0.839554428343069     
   1.21775064558485        1.41239383891848       0.189214130087745     
  0.697451234798538       0.489526338241314        1.23064878952373     
   1.59399537305057      -3.057402354484942E-002 -0.678250568537574     
  -3.21043852508732       0.877117135359899       3.217826840030835E-002
 -0.283907471126350       -1.74240871907228      -0.165330086744575     
  0.793369584123465      -0.521266139302734       0.129836777408506     
  0.187908866398197       0.632015491958848      -0.145078273706498     
  0.475297923306916       -1.10207797767413       -1.14289375531695     
   1.34584129724294       0.920290562605636       0.732868402255865     
  0.112287617247977       0.166173665314966       0.486860633469644     
 -0.275231980633658       -1.04972567276046      -0.244433182680728     
 -0.275422333319157      -0.560619196942266      -0.211387424934318     
  -1.07683465284223       6.086191695632378E-002  0.412375460079713     
 -0.212802285989658       0.992885214818900       0.124930209239637     
 -0.687271968963817       -1.32278610787474      -0.655319931532235     
  -1.13408467511752       0.113080487798384       0.581961847395679     
  3.205104250489523E-002   1.09145295023966      -0.684733807398378     
  0.736355000840966       0.549474573225655      -0.651641434803344     
  0.142215578104119      -9.760288121900772E-002 -8.358481504930296E-002
 -3.111979351315118E-002  0.810174047763605       0.448430005794674     
  0.714441917654681       0.429437780952493       0.515458093348527     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -12.2822422928818       -22.9565541669476       -38.0723806202194     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -12.3172063213762       -25.0640224842804       -11.3882078155639     
**************************************************
     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
--------------------------------------------------
  2.573404312676227E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.92808671036127       8.631473980744540E-002  0.145832032195180     
 -1.412074647625956E-011   7.83284753546035       0.366682304375705     
  8.428687430513232E-013  6.556664681758900E-013   8.03221459866004     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.37135471386193        5.46881900575822        1.98922904444449     
   7.13805935350741        5.35027700922571        5.88136754321487     
   3.27343460701926        1.44958283608155        1.69489297903775     
   7.22631840113074        1.28034369690988        5.72042203693464     
   7.18812984401005        1.60749194016439        2.19216489949022     
   3.39614157452976        1.68220199866805        5.77334484484766     
   7.51358475271292        5.46806413086998        2.19722926749931     
   3.31415147384802        5.54348944379644        6.04617886163733     
   1.30346944720640        3.30983733521286        7.75710997978629     
   5.27947940315162        3.49900421712165        3.98673091562660     
   5.38193450424770        3.61208759557063        7.77788143014277     
   1.30894500505071        3.39507507933245        3.77274217483853     
   1.35413940725060        7.27800404194369        8.03574902044319     
   5.32932282276411        7.21912506524031        3.99544370072528     
   5.30718847647371        7.38283677352037        8.12950557183972     
   1.44033019653099        7.34326244099775        4.09089693218359     
   1.41881837469375        3.56354240456676        1.91004829237714     
   5.14195430295948        3.55644107763096        5.87187862223789     
   5.34873630349378        3.67649345529877        1.81216469451846     
   1.23805931616482        3.05758386410304        5.91513488230146     
   3.33304713026736        3.27405700299845        7.77611878815245     
   7.27711928134580        3.42604831139177        4.18235580154551     
   7.12301512720341        3.52427728789950        7.83596560725509     
   3.42543738941028        3.89242688519110        3.89550313944162     
   5.52438630101927        7.57388330673461        2.09409495850046     
   1.50180173391123        7.50444534481051        6.06380095502766     
   1.43073891060785        7.28329936284339        2.09563171448244     
   5.25186312787170        6.83948907298997        6.03109744123183     
   7.12979050857028        6.82448347178590        7.98035935758285     
   3.40969510949948        7.29982652974013        3.81499379539699     
   3.24050864744125        7.39919955042351        8.00579893290956     
   7.31875065680374        7.47545252662388        4.21519124292923     
   4.84772833201226        5.56064127027971        8.09800010553281     
   1.27517594990829        5.25625970121690        4.15698811027321     
   5.67548546837107        1.64883400946667        7.79127495748275     
   1.47348236141129        1.46459455966395        3.46817944968479     
   1.05219023037010        1.26788115438029        8.07730886033459     
   4.96731380098698        1.46566871236033        4.03782319841712     
   5.66558859379659        5.41301205002250        3.71581782142131     
   1.48705487683821        5.35617888563175        7.78603509478569     
==================================================
     Total energy (eV)
--------------------------------------------------
  -274.314216267267     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.181603329432570      -0.467771755374693      -0.251380118046117     
  0.993451744038145       3.537601522003486E-002  0.483417658848863     
  0.262742750102772       0.180995234917185      -0.125363120994941     
  0.156316590695768       0.403896679488425       0.900852032004443     
 -1.398383857515095E-002 -2.559484695479991E-002  -1.27947589035359     
 -0.627195090595946      -0.628764178793700       0.540867192639628     
 -0.174709346677787       0.236765127580319       -1.01714009351966     
 -0.661090730025843      -0.620208403604469      -5.406680922136861E-002
  6.995237123550960E-002  0.552763875254467        1.53759889792655     
  0.585573677347705      -0.340024355352466       -2.70638214733088     
  -4.38261556423665      -0.760692548386624        3.10076147473846     
   1.18522585796799      -3.689399911071298E-002   2.57755268859922     
  -1.46131929368476      -0.400086325854040       0.403750708019805     
 -0.667173250168805        2.47708445671284        2.08747982742954     
  0.181601102333185       0.156366551031875      -0.551349355747537     
 -0.412375278434214      -0.859911385951184       -1.06573586403109     
 -0.263213386308229       0.182388071232401       -1.94802303816684     
  8.318508675605349E-002  0.414297302412026       9.384514758712966E-003
  0.224332863295990      -0.877881931108879       0.683644833031590     
  0.147030319663774      -0.238760913966843       -1.31533520177696     
 -0.603215226519310      -0.472578984489059       0.150525305540944     
  0.112896898717665       -1.00904242514131      -0.686150803896593     
   4.81427452208222        1.23476821767058       9.867052810681450E-002
  -1.49191064534216      -0.687233867572771       0.178195026958250     
 -0.201621996226225       0.300581018439168       -1.03269119028838     
 -0.258756961302104       0.359394916956983      -0.118454571332726     
 -0.386838021341394       -1.03110338663261      -0.599323298716118     
  0.273163302072544        1.69721321417724      -0.510962362653665     
   1.23337133409521        1.03060814143191       0.212672796552037     
 -0.543646370383493      -0.566384591507130       0.217629316750886     
   1.28326201446759        1.37849030525394       0.428085408864282     
  0.560319667862796       0.144542987683299       0.200366461495478     
  0.485962254164770       -1.72471958650406      -8.617856273681009E-002
 -0.307921300440968        1.97350109207950       0.247538243716180     
 -0.878136745349295       -2.08940637986800      -0.479104149926361     
  7.689295713001851E-004 -0.283915154491995       0.487695200677149     
 -0.131104576149394        1.92711010798730      -0.356699500488331     
   1.15105859314542       0.225785007708378      -0.588663604921817     
 -0.124809596663521      -0.710470719788828       0.147931462757612     
 -1.612072358799945E-002  -1.05636253866126       7.362582421103156E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -8.83406325482763       -18.9276552812694       -30.9204679326486     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -13.2988772714871       -23.1907393284313       -14.7844797142381     
**************************************************
     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
--------------------------------------------------
  2.573404312676227E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.03125209565681      -5.687033791351107E-002  0.232734410928548     
 -1.412660374823218E-011   7.81755387491510       0.286566153411483     
  8.535169543903446E-013  6.330086207527643E-013   7.95914032020486     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.50073698354044        5.45567939055660        2.02829550425731     
   7.32314798024822        5.25010145080461        5.89120396104826     
   3.36711943338560        1.25961589352678        1.94847820303351     
   7.32674552265961        1.13301110926963        5.79273847678685     
   7.39356550509410        1.41585753192229        2.03709566127537     
   3.42873494633884        1.49979880259650        5.81792929680355     
   7.90255934141853        5.45621792994659        2.14109687211045     
   3.00623606400413        5.22000142613156        5.84852646550707     
   1.44523592687540        3.43850647934301        7.74422802692427     
   5.48450900290220        3.32591963989199        3.78094840754842     
   5.38640511575120        3.35729071111865        7.94436895811352     
   1.52466346761044        3.23780644854115        3.82782652744585     
   1.34377065846616        7.28938832803075        7.81756190581414     
   5.46268405780771        7.28869171848841        4.08181442692535     
   5.49936411421154        7.32484150135779        8.02712713401321     
   1.34012478017668        7.14623962553987        3.94026702654711     
   1.29744049009621        3.55554715591437        1.75043653515519     
   5.22218850419792        3.64673386267970        5.88994951647547     
   5.48995961269391        2.75710320189722        1.81823948759554     
   1.82841142028339        3.32536788306158        5.86777593722645     
   3.44312290168923        3.09343279483228        8.05292959665128     
   7.37867251299186        2.86091801957757        3.96474711794285     
   7.37864520946644        3.62022802086767        7.58332150736942     
   3.56295402599544        3.14822583152948        3.73426428137889     
   5.75269174271447        7.26811148369964        2.11276298218603     
   1.42327881626007        7.60624201762206        5.93972527335734     
   1.53118022409292        7.03853065859056        1.91053358540735     
   5.54749802192042        7.40110659055798        6.09995179526842     
   7.46704094090845        7.15243493912780        8.02115985312442     
   3.50305853825825        6.86799883696651        4.12116158987666     
   3.52959701964873        7.54723325935956        7.82101548131423     
   7.44555972164352        7.40319774046787        4.16025440178326     
   5.39050010627775        5.41473654036589        8.07276048808515     
   1.07057604057307        5.10116294903297        4.10248228546920     
   5.54024170645195        1.48096315788778        7.68317170045996     
   1.52492219258604        1.18587084699405        3.54650327673108     
   1.35808986265558        1.34099604817315        7.82402666641245     
   5.38108059279107        1.37321738506841        3.98387844649556     
   5.72741908331678        5.31699337528142        3.83949272343646     
   1.59524596264247        5.44523905171602        7.64327981181299     
==================================================
     Total energy (eV)
--------------------------------------------------
  -274.052224133229     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.455792049063708      -0.560171536420851      -0.537159542067596     
  -1.24195937507343       9.021702538719191E-002  0.530725039767563     
  0.300134139700083       0.270748716525075       -1.01577946933089     
  0.675667721425076        1.57653359026881       0.410426003125701     
   1.01166667722093      -0.582116994465637      -0.742832428580891     
  0.633268927317052      -0.481414681521314       0.222563559453470     
  -2.68783888095899       -1.11664381526329      -0.464141632469127     
   2.98881871667334        1.30514159596806      -0.360445994400444     
 -0.894899964344465       -1.59826572732306        1.05097346868278     
 -0.206903804766432       1.278721979008369E-002   1.62605638262784     
  0.759645343487130        1.05259059030543       -2.22768062495757     
  -1.38721897218183      -0.872099476350170      -0.751569129317051     
   1.69034948083199        1.79841044427150        1.01364797735387     
 -0.204925651390123       -1.83702434325599      -0.275429424713185     
  -1.47335788280545      -0.269927873638615       0.648099785457461     
   1.21401752057975       0.136137841853821       0.895240603014015     
  0.133554888172612      -0.244715959269852       0.619577827675509     
 -0.102277252605789      -0.140215682266465      -5.054137885705949E-002
 -7.165031495442094E-002   1.61688342869575        1.07663407308465     
  -1.24698273268619       -1.40174281309003       -1.14983235475372     
 -0.213562525010381       0.586664907768656       7.207802647948841E-002
  0.972437763051045        1.14614314481107       0.423155112216274     
  0.749095783684679      -0.879492771463079        1.17999174472962     
 -0.970480952826327        1.11525986311031      -0.491767509189511     
 -0.977906540397023       0.510933976472680      -0.447319726808204     
  7.273307225820999E-004 -0.604501274244216      -0.584216031985384     
  0.891799361513755       0.382705868252554      -0.118045303032343     
 -0.183755197341991      -0.847857245085861      -0.716431759969188     
  0.170030195540913      -0.311471385424711       5.862870871779983E-002
 -0.607027779705420       0.622974490648998      -0.913090417881202     
 -0.434362029552138      -0.638649731176475       0.990033954612665     
 -5.984428305242175E-002 -0.333684793135864      -0.118221537821794     
 -0.653789924774211       -1.10202938792286       0.541640526609886     
  0.998466137849855        1.38907007658458      -0.440402016874951     
  0.689846092916365      -0.814982095007549      -0.561799381018568     
  0.674852841798990        2.10004817007106      -0.235428634551307     
 -0.497309572014685        1.67933551947576       0.468536544293667     
 -0.650656535352648      -0.527049147835355       0.162136334228367     
  9.803157184936934E-002 -0.438299780805063      -0.373296802193461     
 -0.337937089630895       -1.79302649268835       0.586932716370085     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -41.2835526306816        20.1412654722140       -23.0507872821520     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   9.02164304512901       -19.8100355519271       -26.5867432789768     
**************************************************
     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
--------------------------------------------------
  2.573404312676227E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.04005011034292      -6.964577436457237E-002  0.231562742789105     
 -1.412617456971772E-011   7.82060933321356       0.277108555521364     
  8.526227787283188E-013  6.323463538091534E-013   7.95080858397668     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.51747227708229        5.43531390948584        2.00661797084820     
   7.33026099028282        5.24235273960570        5.89028217597120     
   3.38620361867825        1.24568027559205        1.95368166707430     
   7.34106082531430        1.14125259968216        5.80124514517020     
   7.42888928183700        1.39652208722443        2.00007376253947     
   3.43708118216218        1.47232349040010        5.82118692005233     
   7.90865534361339        5.44957860679777        2.11387137926606     
   2.99922618533322        5.20148241934500        5.82517124732343     
   1.46515405067229        3.45166384371602        7.75894798965134     
   5.50067098493011        3.31598455368132        3.76767467039004     
   5.38250430011795        3.32387052275484        7.95124793415511     
   1.52950261492235        3.22282151993089        3.81076842063794     
   1.36548714330636        7.31395678847964        7.79654921477110     
   5.47894155916211        7.28245309286755        4.07970883120355     
   5.51858111298393        7.30099729954889        8.01312894621061     
   1.33890196772221        7.14579948367498        3.91388361944556     
   1.25493162584454        3.52812789108971        1.76974406170293     
   5.23415498545758        3.63961956775844        5.87995178786292     
   5.52389864946683        2.73271728017669        1.75591358542408     
   1.83999629744231        3.30947500354600        5.91942328994846     
   3.45107045580003        3.07402411924006        8.04047517301445     
   7.38912649030762        2.83092656377468        3.94510889549917     
   7.35255187261306        3.60286793310485        7.58862055549015     
   3.60892193653763        3.13395783773982        3.67944862862991     
   5.66992534565032        7.22388907517790        2.09833568445338     
   1.41579246412478        7.57017195659800        5.90588198703210     
   1.53622462613918        7.10836418838822        1.96361928783405     
   5.56254120265013        7.46251520272730        6.10500069512260     
   7.42266359714661        7.19079464677208        7.99586130362498     
   3.50397589105185        6.89867492146822        4.14228345844769     
   3.53088851319972        7.58097920237546        7.84354829405862     
   7.45056365333981        7.38000966603969        4.12001197961772     
   5.47228881116147        5.44173445130347        8.08877524969978     
   1.10763026476606        5.03384185201307        4.10496278570754     
   5.56885560412659        1.49425246159671        7.60510986335718     
   1.54396540891077        1.22432677650136        3.58569914580522     
   1.36204453173092        1.34067647697307        7.82413934707531     
   5.39531106262488        1.38770788088770        3.97475731972062     
   5.72807395400299        5.29547771461989        3.82605313181291     
   1.60295275247038        5.45108234517547        7.58958237815945     
==================================================
     Total energy (eV)
--------------------------------------------------
  -273.437659581974     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.420474035355890      -0.239101277712763      -0.270547766411306     
  -1.09051321775602       6.385519281330274E-002  0.441931604886944     
  0.261860071635842       8.224890643522605E-002 -0.873609183047789     
  0.870432254110124        1.59466153685216       0.163697076521937     
  0.906009863223421      -0.661538899149234      -0.540494974900896     
  0.665514708930731      -0.395146105678738       5.066836906203609E-003
  -2.38575347857401      -0.823185201188953      -0.381901336960417     
   3.13111057304334        1.41851063659680      -0.654596969830526     
  -1.20378000511743       -1.91758361046780        1.08376298116185     
  0.113600916956721       6.116137691894233E-002   1.68156808813387     
   1.13491571851581        1.67375216648461       -3.40884808718979     
  -1.01058654630493       -1.18803735359059      -0.500045074272961     
   1.27402415130861        1.17879864654653        1.11005887239427     
 -0.604373807913962       -1.57506682239162      -0.335899963046787     
  -2.09625370102949       0.611823088587980       0.719370409740899     
   1.23699056311810       0.407979356582420        1.98230297580543     
  0.283762202482622      -0.101326627096112       0.584914192332215     
 -0.184987755058412      -1.022768648675625E-002 -0.354820662132438     
 -4.720260699234049E-002   1.17599889070611        2.54014140639790     
  -1.16598367407530       -1.47882444238170       -2.03017365802915     
 -0.284045933546953       0.690316894354078       0.326056792782859     
   1.13706121202597        1.17290427873832       0.416426033231850     
   1.00145350257993      -0.721232612307414        1.13834591771016     
  -1.75463491995050        1.18518052981604      -0.401835406338716     
 -0.722283648589276       0.679154276534705      -0.262418526438784     
 -1.579644106590745E-002 -0.397878283192366      -0.112187902170051     
  0.808265722045704      -0.131424504539864       -1.50183172432941     
 -0.390942013597654       -1.13945916399905       -1.05892859019587     
   1.53420177217483      -0.271321102664055       0.190595530107041     
 -0.630704124004990       0.416400150510999      -0.977368806360527     
 -0.388070714877737      -0.860755066130026       0.937384667562244     
  0.296100114481238      -0.275508502621990      -0.151393851155099     
 -0.918751094706504       -1.84174520133356       0.370633427180215     
  0.505860003599398        2.72437873044357      -0.463515182358626     
  0.471546596539474       -1.16795694234424      -0.381568373502118     
  0.480555528046866       0.878951191136275      -0.351346674589114     
 -0.541452780213672        1.84913143483269       0.468681206155567     
 -0.615858314149993       -1.12465582035452       8.651057128793642E-002
  0.148317772604671      -0.163118589519270      -0.340405342194563     
 -0.578402161919942       -1.39451053475353        1.10064391094147     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -47.5029936961568        24.9632165198521       0.972858703133114     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   9.53419058070404       -20.0067088400566       -26.3963321349741     
**************************************************
     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
--------------------------------------------------
  2.573404312676227E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.04835241753229      -7.975871212314389E-002  0.230188534812162     
 -1.411923634172572E-011   7.82283168754003       0.263686741942734     
  8.504796516446613E-013  6.257222570098751E-013   7.94323562864695     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.53546973272937        5.41300756763221        1.98067760019621     
   7.33299614757278        5.23651612062258        5.88901293807151     
   3.40433184014412        1.23187551481209        1.95636072861718     
   7.35645859364975        1.15810311036476        5.80908451332636     
   7.46833953959715        1.37670531250701        1.96150682603802     
   3.44614325029177        1.44446713140045        5.82344915284635     
   7.91044178035351        5.44218650755955        2.08162975000610     
   2.99830044392772        5.18768599367433        5.79967643297280     
   1.48317553106373        3.46108982281343        7.77455860703131     
   5.51598622492376        3.30734749274630        3.75898864297739     
   5.37990491007703        3.29685505993619        7.94953568933757     
   1.53254240002962        3.20556405523482        3.79063302588826     
   1.38920224912458        7.34133599948202        7.77529809765106     
   5.49409232658755        7.27361515732804        4.07513647766058     
   5.53296989768566        7.27918792790134        7.99598437052525     
   1.34108359274088        7.14514150760041        3.88659539116470     
   1.21685758731969        3.50056798334940        1.79326973708646     
   5.24493849532552        3.63432251838218        5.86740055321704     
   5.55502702407533        2.73095815340668        1.72717730058285     
   1.83227113059974        3.26836846287107        5.95047313983438     
   3.45068603230635        3.06432633240643        8.03218444993138     
   7.41505748914398        2.82523952504890        3.93165866927630     
   7.34057723292771        3.57508074361398        7.60731889537569     
   3.62564631231398        3.13651236035773        3.61718393620496     
   5.57711898495149        7.19162580568529        2.07265285236598     
   1.40647186746336        7.53101930246523        5.86517747802097     
   1.54417145923044        7.17362489149905        1.99916001597065     
   5.56872690750050        7.50816861369594        6.08881042897512     
   7.40375832109899        7.22654349728526        7.96727137603827     
   3.49385518572448        6.93662322357726        4.14422277007432     
   3.52076597201310        7.59899758444191        7.87481547344016     
   7.45705662640569        7.35467645830007        4.07658411243657     
   5.53761890204571        5.43949451576220        8.10517567830013     
   1.15907634440146        5.00020544036976        4.09683263771830     
   5.60375619834938        1.49201568761284        7.52432149100887     
   1.56618222142126        1.28100768985070        3.62386341690835     
   1.35816574343927        1.36982063232342        7.82929149549728     
   5.39678799179115        1.39637076659220        3.96635770387879     
   5.72865875940691        5.26672531657295        3.80490301456510     
   1.59998366457080        5.43560013203941        7.55543530030983     
==================================================
     Total energy (eV)
--------------------------------------------------
  -273.661640433165     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.529043041103601      -3.730464195880223E-002 -0.127798632685449     
 -0.951582131325250      -8.565243160838892E-002  0.427329336258446     
  0.382679304544342       1.463902794272946E-002 -0.784248994588853     
  0.928405214282636        1.52869750351521       2.652713230990301E-002
  0.606344471534447      -0.525845655148206      -0.429024964627208     
  0.741013961656719      -0.335077572666140      -0.117201706600817     
  -2.25698991838565      -0.743997147808337      -0.418909525609238     
   3.06872417631660        1.23759086108792      -0.697093419460511     
  -1.38710783018622       -2.29724661398425       0.987276612482287     
  0.489978395663639       3.874783547701434E-002   1.76237229630547     
   1.41302876648747        2.11009830104776       -4.15339534601219     
  -1.20402376090197       -1.07143006005491      -0.332835444167960     
   1.23649108103971       0.581261679406783        1.14889350711414     
 -0.725638213282092       -1.24262097126633      -0.437533292098936     
  -2.43793214932283        1.23661836560990       0.648504070864014     
   1.66981593506012       0.745159209128527        2.61700687420469     
  0.414666399891653       8.366251705568001E-002  0.223404925166680     
 -0.266952860058051       0.111598495438842      -0.566057353863513     
  4.077064212074132E-002  0.590230178730750        3.36721264149728     
 -0.982880982353098       -1.15904158683358       -2.32288047554857     
 -0.289554456769892       0.709626713907642       0.494043209951393     
   1.03484047666295        1.14268969904767       0.386320074413546     
   1.20169598249303      -0.489171329455556       0.932308721270894     
  -2.03744829382368        1.20017505074126      -0.302968052984225     
 -0.526602335668821       0.783996851042182      -0.108371953392139     
 -0.153272113541616      -0.520729448686800      -0.158956640786231     
  0.523018937180052      -0.474148145488633       -1.92029946558780     
 -0.495481226421439       -1.46561977012176      -0.990607754817024     
   2.22459537931210      -0.256925537410244       0.294125897477453     
 -0.270427799005585       0.296908642544730      -0.952948908008482     
 -0.376977837434855      -0.974572936332509       0.708392082866109     
  5.383706933232899E-002 -6.828884339541648E-002 -0.169090325883660     
  -1.04970868084789       -2.27314628301448       0.181904755941893     
  0.126277491395677        3.03216550207455      -0.434470098632886     
  0.102345369866409       -1.11163377049835       5.096560473560429E-002
  0.304472475118897       0.115638493951233      -0.326389853300727     
 -0.545889650376741        1.45515482156147       0.449078927410663     
 -0.609092060212222       -1.40983000308010       1.356939634292051E-002
  0.146070740895069       7.074555266042970E-002 -0.341952832929950     
 -0.667808844846875      -0.545273092691633        1.36787800485346     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -46.2650787583617        29.6427471374571       -3.20142097195574     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   7.99606995373111       -22.3220776592289       -24.7925813247240     
**************************************************
     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
--------------------------------------------------
  2.573404312676227E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.05579501363070      -9.031019917108978E-002  0.227797697218597     
 -1.410970019023265E-011   7.82536676993044       0.246471354547723     
  8.427317552093900E-013  6.544455137506447E-013   7.93505952379645     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.55392367928820        5.39198235323139        1.94909095451876     
   7.32902025158159        5.22968432963310        5.88521174743865     
   3.42220906913718        1.21797168845570        1.95690109524597     
   7.37545845233903        1.17772733285544        5.81374587055715     
   7.50898930854598        1.35393022390139        1.91986543493059     
   3.45386009273682        1.41557500176346        5.82474586724226     
   7.90537343233174        5.43004589623046        2.04524188723329     
   3.00391796034836        5.17710086605685        5.76848136905204     
   1.49819262228701        3.46460988175052        7.78957337255928     
   5.53244119904040        3.29780006211634        3.75208856006535     
   5.37912727693300        3.27185185022284        7.93397561422463     
   1.53468550596301        3.18614970263542        3.76889070081185     
   1.41610180725687        7.36977786032619        7.75166058801465     
   5.50788128342191        7.26098617272321        4.06621313288697     
   5.54208595230085        7.25964025817219        7.97566262427331     
   1.34699199737910        7.14610461255844        3.85851679854031     
   1.18247376276631        3.47481660220047        1.81490381958345     
   5.25646461899311        3.62405100278870        5.84671819629632     
   5.58386660352044        2.74211449709844        1.73746137855261     
   1.80722682868819        3.20662336186721        5.94724842660382     
   3.44264912919841        3.06766394558764        8.03125369177869     
   7.45641855097197        2.83997622892952        3.92096935129827     
   7.34534267128745        3.53488885535499        7.63111520603873     
   3.61261877638169        3.15981558279943        3.54801084359018     
   5.47635401800902        7.17304795634190        2.04255405032957     
   1.39461114582652        7.48756109447518        5.82118389808450     
   1.56059937939497        7.23318428990520        2.00281000237118     
   5.56655856505180        7.53151681564400        6.04745528376879     
   7.42182737972403        7.26274470010921        7.93560854269414     
   3.47342910558020        6.97952504074967        4.12798737914277     
   3.50142865105552        7.60193841476951        7.90924302368111     
   7.46430669515261        7.32647731815200        4.02742393505646     
   5.58566196563630        5.40362918962964        8.11697877825415     
   1.21265791655292        5.00511818361021        4.08008728225993     
   5.63983447321582        1.47217628680902        7.44393400455770     
   1.59118626461775        1.33806636826719        3.65688436447278     
   1.34129079742931        1.41663859256777        7.84063099548292     
   5.38975496271471        1.39227107507263        3.95379306234746     
   5.73438694825667        5.23641730675875        3.77686897804138     
   1.57861569303269        5.41037251497912        7.54013546233453     
==================================================
     Total energy (eV)
--------------------------------------------------
  -274.139141675565     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.452515098040525       8.570792344238283E-002 -3.763017034634350E-002
 -0.670524916223846      -0.210697625626790       0.462680387374622     
  0.449048239821707      -2.214546801192001E-002 -0.695729341689149     
   1.03631825671556        1.35904695503498      -0.135243081805184     
  0.344980083000714      -0.318699510036850      -0.301488697787580     
  0.722103497603270      -0.294215082248924      -0.179905427058438     
  -1.94506310628485      -0.589082372420051      -0.421702871337337     
   2.63946508988371       0.915237841758945      -0.508598822057507     
  -1.49420876849519       -2.69341462010715       0.396752459333798     
  0.259288279274290      -0.297164498372149        1.69911525272571     
   1.74247711277527        1.99594820574097       -3.80700369373382     
  -1.31378534416057       0.405967546439803       2.697675500904278E-002
  0.971543135590908       8.515547657350561E-002   1.03235146198716     
 -0.971219602398974       -1.01964944902135      -0.740814094799365     
  -2.16979054817005        1.24417033674950       0.352149818782433     
   1.69804921910473       0.843834945935341        3.07259543957104     
  0.510867106112805       0.232429414717691      -0.170585105428906     
 -0.318583908035943       0.119964958306605      -0.574891095796261     
  4.250418084380519E-002  0.454196610451508        2.87684626477665     
 -0.707208787144600      -0.543838390333858       -2.06335465688216     
 -0.105652254474581       0.673619714605550       0.512682958061328     
  0.639143304623743       0.900089449220708       0.418202637153353     
   1.19259399931813      -0.270468102837777       0.663475330778418     
  -1.48327804363818        1.23432088265463      -0.111215117222380     
 -0.286480448915038       0.869926982234543       4.355291480608585E-002
 -0.156502809904164      -0.346216404364536       0.356776487026072     
  0.291161470993709      -0.629478495000737       -2.54535543131565     
 -0.455838509070235       -1.74545062811910      -0.554225688298305     
   1.83581852355975      -0.352149047473807       0.434712543214298     
  3.824012633885854E-002  8.421853580458677E-002 -0.797005335088926     
 -0.141774442032778      -0.986737972149059       0.354761294171001     
 -2.012777747813252E-002  1.824543481880669E-002 -0.193244705699500     
  -1.02553077229774       -1.89551493415468       2.126714905106503E-002
 -0.108203265234650        2.97895049617960      -0.458674164108634     
 -0.402658630109795      -0.788991597958065       0.680801846564034     
  0.225763866317512       -1.62052778261127      -0.374276536467600     
 -0.444295994388986       0.822002250333516       0.391932584371771     
 -0.498676045207468       -1.16669615725557      -4.183939987322744E-003
  0.131206863086781       0.209380222987913      -0.385963241255746     
 -0.506119030093046       0.261397731369922        1.26730786257350     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -54.1787384791762        20.7553623067153       -6.27833897781001     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   7.35848046732005       -21.5558042537230       -23.9054857476216     
**************************************************
     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
--------------------------------------------------
  2.605760793029385E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.03887970148003      -0.169071872920196       0.131923581081003     
 -1.387532474449906E-011   7.85385461048956       8.545140018818448E-002
  5.876057974991690E-013  1.194318703294396E-012   7.86220508622052     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.67063049062448        5.24507963621556        1.63068435907177     
   7.25035890688275        5.16929276137511        5.85798042973728     
   3.63845300418132        1.15566257010714        1.87353357445898     
   7.63771670752408        1.45990597419807        5.75108918435114     
   7.71754816715326        1.14755487618290        1.50964566645194     
   3.55760221137100        1.14740914581609        5.72811434501367     
   7.53072457913368        5.22476930964078        1.61718682148019     
   3.29149372298518        5.17567715535676        5.43767726454566     
   1.47695236562389        3.36183427151454        7.76446471422706     
   5.56699253275043        3.19449326598457        3.73787129081435     
   5.52671939010069        3.18104644950524        7.61912511501497     
   1.47452819705792        3.27152123789138        3.62027996158177     
   1.63565659469312        7.40884858023135        7.62962372278832     
   5.46622578284144        7.08364356471365        3.74509613935151     
   5.47493735225712        7.14849106752363        7.74220021536797     
   1.53901905988221        7.28813366435883        3.71438229053240     
   1.12742541052953        3.45658218144080        1.79808455807481     
   5.14309259885564        3.42479218244447        5.68422181017788     
   5.80545731622126        3.01124691564876        1.72531009128063     
   1.65089075273519        3.00885161583246        5.62368769183924     
   3.48855692289576        3.33513448765997       9.583194665506414E-002
   7.40923136961290        3.30307890103613        4.28854297931666     
   7.56562534531919        3.02419730002061        7.58836871341625     
   3.43280438209087        3.58025308218239        3.52398315513086     
   5.44411451908066        7.36293700808089        1.84167025325221     
   1.26205822810550        7.08721355137585        5.67779074846244     
   1.44866307195106        7.22701810449181        1.85934930160386     
   5.43154784778059        6.41312532433764        5.80938784110795     
   7.39193704786863        7.17693241949363        7.92948389790832     
   3.54082248418057        7.05812913100396        3.95074237968535     
   3.58834726235880        7.17619542453322        7.60389555239988     
   7.48271393575716        7.32213900588204        3.56824061932375     
   5.54293864468130        5.29618012085197        7.97579055010706     
   1.36774571137836        5.14837201330322        3.56580454663982     
   5.32570848446351        1.26439808041225        7.44630337535597     
   1.82773412124350        1.45408010486539        3.61333948615571     
   1.64641116811690        1.46322267322591        7.57957646221669     
   5.21363117349682        1.25744898383812        4.01447101422480     
   5.68158568095362        5.20737119480305        3.44424021569485     
   1.44444211938242        5.31769280722555        7.69139002670421     
==================================================
     Total energy (eV)
--------------------------------------------------
  -274.889429988580     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.837077407512297      -0.228899219161361       0.583895000329087     
   1.98955186880453      -0.378232555343951      -0.240882804272175     
  7.011251483663589E-002   1.08299654817226      -0.423157178869967     
 -9.776618262933730E-002  -1.47082816111880      -0.144119186522844     
 -0.934516436565856       4.724846982768646E-002   1.23583420484191     
 -0.564516333557199        1.00449674488259      -0.207302955042826     
  0.234243204200298       5.440672340465598E-002   1.17179543991033     
 -0.150617937153596      -0.663134401109355        1.04063916706667     
   1.65232138446652       0.537516645412033       -2.45592468937411     
  -1.55011735011598       0.639985847549110      -0.106151788117715     
  -1.09942207926915        1.13226030204244       0.970478642939705     
  0.339667967836174        2.13531116448452        2.36373577206828     
  -1.92366209864215       -3.49334312513606       0.468677745007097     
   2.03209684214582       0.512078712842534        1.81225244782332     
  0.746687993599418       0.412668570676088       -1.30776367552013     
  -1.50958559632131       -1.01262131084197        1.17871519288775     
 -0.303134957405003      -0.824792420985330       -1.34897343061060     
  0.354324058512651      -0.126444518338959       0.167714311692114     
 -3.415929741500109E-002 -0.329472069599064       0.772190961898331     
  0.245591866668164        1.00919969239545       0.256554740205262     
  0.260643849293507      -3.898461766603489E-002  0.136421075868806     
  0.868206884700418      -0.885556448184733       -1.02832418594690     
 -0.913849246956298       0.454514333056216      -0.399072400785933     
  0.703600650773538      -0.580178112762316      -0.602237563113488     
 -0.586932732063442       0.677689046462290      -0.355949607344646     
  0.562952531501638       0.909710897542218      -9.544672337589111E-002
   1.08572476381412       0.597561832606926       -2.37729566562607     
 -0.656813232020126        3.00916516737622      -0.892396389154131     
   1.65643493662465       0.330179961444498      -0.800322765490538     
 -0.637743794355542       0.165632108107030      -0.641093224168019     
  -1.73596670424807      -8.618820483386123E-002  0.194477939629701     
 -0.280689326625602       0.254593063650250       0.783441134048574     
  0.505786792214328       -2.67328548937548       0.330143801476984     
 -0.248816896163281        2.30295913922241       0.808263069666492     
  0.537060487529465      -0.110993177149477      -0.308721337885872     
 -0.266027190334109       -2.87746101435214      -0.331894818269920     
 -0.151215972994792      -0.445833378852201       0.640399314361456     
  0.724860638623565      -1.753769455920622E-002 -0.396802648815514     
 -9.936341402332735E-002  -1.12367747547904      -0.254652609690371     
  1.208310857805731E-002  9.887280645345066E-002 -0.198409886901527     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -39.3826484381164        16.6533819856759       -5.25543034197465     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.392642382803602       -8.76998939896382       -11.0908476603628     
**************************************************
     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
--------------------------------------------------
  2.605760793029385E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.02786825781468      -0.172640998342584       0.119907915799302     
 -1.387746794229827E-011   7.85955094656430       6.918176789274041E-002
  5.804422868916805E-013  1.193271174539623E-012   7.85717754682085     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.66099708895107        5.23573930056316        1.60261450369591     
   7.25451838134665        5.16989236056508        5.85191440900863     
   3.65149607393127        1.17400054332941        1.86149192618296     
   7.65932153767924        1.47924901357972        5.73765828923274     
   7.70748886377355        1.13503544754398        1.48795168678512     
   3.56009631805385        1.13326761764303        5.70369456998981     
   7.48190963243458        5.21069257794245        1.58419193294594     
   3.31736345601712        5.18070801037467        5.41687795434426     
   1.47851073547916        3.36846909266901        7.72914322705944     
   5.54846861333931        3.18997563671120        3.72066075168784     
   5.53803641396011        3.19020379456258        7.60741844475965     
   1.47086521118743        3.31313525839692        3.62243192656105     
   1.62889766505547        7.35749032710289        7.62710268825975     
   5.46301662350452        7.07508985036114        3.70905154458296     
   5.46435966448068        7.14524690190299        7.71921165383610     
   1.54411170120275        7.29805084488389        3.70382705288801     
   1.10581674675401        3.44520738834573        1.78842246647368     
   5.13225916630390        3.39787195743554        5.68118406445825     
   5.82186759505100        2.98999399799968        1.72085766530490     
   1.69207714883325        3.06531921262611        5.67493201629939     
   3.49319099075691        3.34385885975296        7.91563689317332     
   7.37719535581104        3.31619750656286        4.30266015908966     
   7.52780885250875        3.00997819099850        7.50243576602350     
   3.46623391072993        3.55037986615499        3.58494243278075     
   5.54265415632130        7.37955905706037        1.81195505578475     
   1.27844436577537        7.10413165704066        5.64788196399983     
   1.46377808441689        7.22080108943221        1.84708962480441     
   5.39803346727297        6.36018915488854        5.74188404547389     
   7.36196069136213        7.17521872637356        7.90727777143750     
   3.54528810497811        7.03547714627468        3.95269114773783     
   3.54701656269084        7.12134097337920        7.51824237794443     
   7.45494936177073        7.35627293702262        3.56372089024779     
   5.57041396076097        5.31019328359700        7.94039912462185     
   1.35468108580401        5.15077079473917        3.53390642645321     
   5.29246288633565        1.27711567743460        7.44412916864966     
   1.84088194345326        1.46160965797534        3.57337375193035     
   1.74025189378464        1.48957329707517        7.52073704791521     
   5.23387275620311        1.25707280115423        4.04344381538220     
   5.64527069149416        5.18018899557100        3.43229852996017     
   1.48769366751623        5.28768633876540        7.67901043729190     
==================================================
     Total energy (eV)
--------------------------------------------------
  -274.724785950653     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.786485680816460      -0.277908033804857       0.573318734455295     
   1.87405498929585      -0.201588641806342      -0.291651166539130     
  8.066862760362636E-002  0.956871595884561      -0.502613248207837     
 -7.383272492660908E-002  -1.79370225219730      -0.402261994386213     
 -0.704481939422157       0.100057665815411        1.21556731597825     
 -0.701910437668763        1.05471967400124      -3.052763665811793E-002
  0.515802049581119       8.368364758991592E-002   1.34714011948439     
 -0.306766298347109      -0.813113467695677        1.28613643756023     
   1.61994409276771       0.110612044872781       -2.08917305923760     
  -1.44024975108961       0.493303002510028       0.420258171155444     
  -1.67261885831962       0.780268675604992       0.560835218924184     
  0.510860562179570       0.671344229254549        2.27988265963795     
  -1.91500955735899       -1.92853664851057       0.107021740387863     
   1.97104936360212       0.412207597046232        2.26706442016365     
 -5.457498214056686E-002  0.877443179552756       -1.73298861515836     
  -1.55115397177246      -0.907701873487036        1.00802887461486     
 -0.223928270965297      -0.825752875249113       -1.38287503419796     
  0.431204847891104       1.332341147710253E-002  0.202383568436715     
 -3.846933715287824E-002 -0.232879037679678       0.608858508481322     
 -2.437365096465408E-002  0.981233259093061      -0.538344601924809     
  0.305793866184518       0.198294005834923       0.506366528067286     
   1.11772016023071      -0.840742191207037       -1.21646126620366     
 -0.228191626315863       0.663235297623582       0.162807934477947     
  0.318702806563109      -0.373495367661345       -1.08038121648134     
  -1.05776633081204       0.762437711905455      -0.406100601169054     
  0.401665583181485       0.762930701535680       0.199619823653321     
  0.998825943284818       0.522500924897238       -2.36912715933401     
 -0.223948039370290        3.27963521008843      -0.509054973027213     
   2.13814102402240       0.280911288849517      -0.970389061015082     
 -0.758564751464386       0.420850156684397       -1.06276486225940     
 -0.677459141205275      -7.640337476984682E-002  0.457683645453400     
  8.981087194168763E-002  6.420925186607541E-002  0.782869704793645     
  0.263146184979302       -3.08463102995987       0.442425556721576     
 -0.168998986499379        2.64670282160562       0.805217714561947     
  0.555347787536571      -0.471449425323028      -0.185184739812315     
 -0.444384786970323       -2.23155225434781      -4.473022382198022E-002
 -0.584471882536680       -1.76564528481440       0.986238773889780     
  0.761403091902976      -0.150979432460824      -0.746226885963654     
  1.324086251705900E-002 -0.751413734980515      -0.549614407045873     
 -0.323471952171334       0.581434706665659      -0.115421035543547     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -35.7339829547214        15.6810278964179       -2.59178416761364     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.55655004141809       -6.64870828067861       -9.42921870884557     
**************************************************
     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
--------------------------------------------------
  2.605760793029385E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.01713448103936      -0.176109476613307       0.109830885562576     
 -1.388808339645294E-011   7.86508121308957       5.194006510150234E-002
  5.783352304428429E-013  1.192144056547444E-012   7.85232161295326     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.64941601677092        5.22801359512764        1.57666140487364     
   7.26368741908656        5.17076944461713        5.84563310726797     
   3.66594334854910        1.19510762149647        1.84806800312210     
   7.68129376740985        1.49327354882224        5.72467797080186     
   7.69762410148674        1.12170818619764        1.47162084354577     
   3.56141377543925        1.12259323766660        5.68064235597855     
   7.43476249299604        5.19801860214308        1.55402333348715     
   3.34049268342515        5.18426065025461        5.40030872248806     
   1.48529564185366        3.37662691511999        7.69114064716209     
   5.52671839964602        3.18632498815654        3.70521318974568     
   5.54616687358160        3.20115581275497        7.59735645845853     
   1.46908624894838        3.35652540754397        3.62983158870686     
   1.61519293519220        7.30096823631425        7.62357933294631     
   5.46414648997050        7.06860591718162        3.67878547645229     
   5.45188540475102        7.14399118076344        7.69303844563353     
   1.54502491317827        7.30605480751925        3.69456219463594     
   1.08287238502943        3.41639014954377        1.75003435446741     
   5.12645607958934        3.37115655211763        5.68264918126164     
   5.83304334730261        2.96493854492370        1.72510707612585     
   1.73468007351341        3.13314528534050        5.71879757791080     
   3.50550403735478        3.35491648040823        7.87839970154202     
   7.36604634784036        3.31320079126548        4.30312242398779     
   7.48527822260812        3.00504815253854        7.42068879984544     
   3.50275889858406        3.51371308038890        3.62695520645194     
   5.62453051411889        7.40901390071175        1.78076070602484     
   1.29815778179487        7.13425365152555        5.61581985554498     
   1.49286501533474        7.23136970505435        1.79968390922619     
   5.35899180154622        6.35161223500221        5.66674304104117     
   7.36740233151134        7.17703784014015        7.87073771812133     
   3.53865857226738        7.02357716604395        3.94479715847112     
   3.49702900460511        7.06517540590150        7.43692027842770     
   7.43454966572175        7.38594388547539        3.56938889115033     
   5.60757392746630        5.27944220748600        7.90621759553371     
   1.33745240523287        5.19025499529152        3.51822466746369     
   5.27042041871269        1.28815069842140        7.44371548868149     
   1.85105197349124        1.44125072935544        3.53548368920873     
   1.82269940003691        1.48853882492683        7.47534628818821     
   5.26413831573524        1.25327350921094        4.06408708311852     
   5.60817320703912        5.14055264249930        3.41517995527285     
   1.52755470387739        5.26767278615006        7.66638757442883     
==================================================
     Total energy (eV)
--------------------------------------------------
  -274.879709004741     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.706423129478767      -0.223578012260021       0.556810223425154     
   1.49078941772343       8.661588176864798E-002 -0.419205903033658     
  1.225155289100356E-002  0.834265503503826      -0.537571096671334     
 -5.628015772336044E-002  -2.18075889226998      -0.705193918596497     
 -0.507261817098097       0.165883627066229        1.23930815855562     
 -0.712178075837185        1.01209143612194       4.819382780126068E-002
  0.874189860161957       9.327807662734926E-002   1.57990154378373     
 -0.459690674012552      -0.881357202121856        1.38281050571330     
   1.61398708438147      -0.630861042330903       -1.62320755439265     
 -0.933643889589067       0.219096853414210       0.803805449100384     
  -2.21226346141688       0.313027813140467       0.336640093062679     
  0.446222686417255      -0.499192516636338        1.56851642574655     
  -1.82275250372769      -0.616522231880453      -0.408151020709577     
   1.71552888787355       0.323229263673847        2.27518299196742     
 -0.304403205520832       0.661214371119757       -1.83466506137613     
  -1.60035346017627      -0.876708485465066       0.182192817334455     
 -7.081027961388242E-002 -0.615666944040611      -0.624440369410882     
  0.442460044742394       0.202515248455467       7.832409416842795E-002
 -7.628237612870800E-002 -0.156092067067309       0.472209368655140     
 -0.265679524184295       0.826422188757010       -1.29654279588388     
  0.115971398595159       0.358996572436031       0.786726958865124     
   1.11014193423866      -0.675785245088898       -1.37236162036466     
  0.641438076791686       0.909083871712656       0.734645747892920     
 -0.126489463145616      -0.236890863916381       -1.37663190520542     
  -1.35741418591600       0.567756894866594      -0.300061168398863     
  0.197687851877761       0.514264821166436       0.443663789852020     
  0.875666041155049       0.375080748261703       -1.48493118528322     
  0.518196536524717        3.11777857597027      -4.698356063944357E-002
   2.06736227709504       0.149843897850886       -1.08449327884080     
 -0.697446691482464       0.572603849234010       -1.36622860258927     
  0.353114946161609      -1.398877148515515E-003  0.657341416316349     
  0.437135906448816      -0.132104132658177       0.747002834727964     
 -6.691357626462373E-002  -2.29984372070547       0.270915002026113     
 -5.233239127074805E-002   2.10601181894004       0.695469159551511     
  0.548874935522469      -0.853269514385964      -0.104242116102429     
 -0.626399430283182       -1.00392384713767       0.300018701061963     
  -1.03023866380736       -2.19349355219510        1.20462721849698     
  0.716246396964930      -0.318372233562656      -0.951965313072558     
  0.128144882607725      -2.498082944976802E-003 -0.756864340384419     
 -0.621835447445673       0.985727157101111      -6.957097503001711E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -36.0050744073147        7.65742215279419       -2.98679690415620     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   8.52934387089219       -3.18846165750006       -8.88207514748865     
**************************************************
     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
--------------------------------------------------
  2.605760793029385E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.00502153166214      -0.177578435904703       9.825199385434252E-002
 -1.389838131119411E-011   7.86983770606018       3.810055139284731E-002
  5.776239005715911E-013  1.186876969959854E-012   7.84860696326052     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.63460182244823        5.21957090946239        1.55387995739809     
   7.27521422353063        5.17268913597808        5.84055857950153     
   3.68239257907689        1.21915804647226        1.83325017603744     
   7.70261116603007        1.50257507536309        5.70930967534048     
   7.68507314194919        1.11248888897886        1.45943159912896     
   3.56081627267928        1.11871395139001        5.65974411270062     
   7.38853557387332        5.18719421679902        1.53006026735037     
   3.36053668039700        5.18662352300632        5.38947534221248     
   1.49523873072429        3.38516567123333        7.65146995634221     
   5.50009900842421        3.18444879970946        3.69371137071251     
   5.54703951465341        3.21514280209224        7.58839584171740     
   1.46782970575490        3.39845225781203        3.64175251149954     
   1.59621210698979        7.24426024569855        7.62492410264871     
   5.46967670135037        7.06437782227952        3.65646175443421     
   5.43922352192083        7.14540737792070        7.66519016918527     
   1.54132483688120        7.31286096633207        3.69029465171530     
   1.05565978453593        3.37615234952709        1.70328613284364     
   5.12947253820836        3.34689541142221        5.68487608463998     
   5.83943652038489        2.93426081943153        1.74276845397286     
   1.77053515671245        3.21501374623086        5.74225098994724     
   3.52295420790444        3.37086016184594        7.85105233634757     
   7.37808417219265        3.30119924767479        4.28306616904027     
   7.44749679998279        3.01627845989493        7.34712775409543     
   3.54318335690063        3.47751105679913        3.64458392058917     
   5.68408658291233        7.44863847368531        1.75076992553721     
   1.31861724899622        7.17466614036665        5.59153203747757     
   1.53517715320570        7.24966782608433        1.72975862810692     
   5.32325851813988        6.38134670113614        5.59697264683204     
   7.40171769805722        7.18504022717544        7.81710791978231     
   3.51487059253776        7.02533251803897        3.92163330696163     
   3.45360782955571        7.01195668906143        7.36331993916164     
   7.41913878135920        7.41166199037587        3.58974875066599     
   5.64484702398754        5.21881740150204        7.87727427238703     
   1.31990691194945        5.26159017874323        3.51274212125657     
   5.26139846204116        1.29163840262946        7.44716378316217     
   1.85415160866723        1.40853100598582        3.50515134847949     
   1.88974020035338        1.45457142718402        7.45248738700035     
   5.30549544301767        1.24806608983037        4.06725715760545     
   5.57443258657313        5.10403849512903        3.38807631134799     
   1.56102992705038        5.25975186031465        7.65453018063412     
==================================================
     Total energy (eV)
--------------------------------------------------
  -275.123710749482     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.608416476008964      -3.337929179454131E-002  0.564590803273161     
   1.07904907511932       0.337303640944872      -0.632042476238105     
 -8.954575917603091E-002  0.668109280800209      -0.542309189280008     
 -8.711232512477364E-002  -2.52475839755597      -0.931031131761241     
 -0.341021106607625       0.213835440439339        1.23213900691343     
 -0.584118034163046       0.849732785203487       4.228208107013775E-002
   1.27607551513233       9.767472794207326E-002   1.84228937433351     
 -0.503758662704305      -0.768862926849927        1.30795870464966     
   1.56115217336299       -1.50378186681597      -0.815392374011134     
  3.794538476546094E-002 -0.145371488192319       0.985849546532628     
  -2.52645213615396      -0.435450351481094       0.379205902494652     
  0.131226155535744      -0.894632505815398       0.634146693489631     
  -1.60848809147138       0.510341021777517       -1.16453403763400     
   1.29386478949935       0.427713784056132        1.94646686450354     
 -7.696353651536622E-002  0.202833175201243       -1.72503109989160     
  -1.66601132712023      -0.897016685108991      -0.731105146737095     
  0.190354214368121      -0.241336842272413       0.206516809831000     
  0.360499759295568       0.404017986538257      -0.104397468467629     
 -0.166236363226197      -4.459256519213019E-002  0.186471580854771     
 -0.415308158445231       0.457086397962467       -1.90259838281747     
 -0.170540656462164       0.365754805419129       0.911173881618940     
  0.948273819488238      -0.415626991335099       -1.37445903872206     
   1.30629697552444        1.07065025196595        1.10209005742583     
 -0.770979715243386      -0.167159881384786       -1.45964439988720     
  -1.48208093118778       0.206941104770419      -0.111751998047421     
  1.511355308144755E-002  0.269605992203426       0.602544024276666     
  0.723719708716084       0.247165389770488      -0.139214599907330     
   1.17427699618140        2.66497546584959       0.419895064259953     
   1.48983523112735      -6.947678208771582E-002  -1.05904303748155     
 -0.315539958164944       0.559857175770694       -1.45548261443362     
   1.15794381631970       0.114589037592541       0.724451572750478     
  0.697094009690423      -0.308813774472631       0.623439996652532     
 -0.422561468546416      -0.945216101958871      -4.225652462133653E-002
  8.353728297043585E-002  0.923917908405384       0.562062342782970     
  0.493532681717470      -0.980329925346752      -0.101418031664818     
 -0.686233854655626       0.143294064915205       0.575304710565975     
  -1.37038679045975       -1.85160300916231        1.20104839867574     
  0.515968502275104      -0.471308451348684      -0.915994094886910     
  0.230897864138806       0.775863948573086      -0.831073519162980     
 -0.873075121079969        1.18811326702769      -1.020887746515446E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -36.5873783504246       -1.00957764297819       -1.58736061151777     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   13.1972730392531        1.07188660125551       -7.98291606938103     
**************************************************
     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
--------------------------------------------------
  2.605760793029385E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.91961647454413       9.432557806088583E-002 -0.215100305822471     
 -1.409042991667442E-011   7.96386415442967      -0.236394801097870     
  6.694230788948260E-013  1.289099969303300E-012   7.89788435698242     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.36032412756655        5.61141765350199        1.46851529611001     
  1.375354733613360E-002   5.32049535997111        5.36363648417885     
   3.46420727801328        1.47463534474189        1.42607032552419     
   7.44870209774102        1.25130113983972        5.38942018849810     
   7.43648354007240        1.57806846563389        1.55568261840261     
   3.63531527132942        1.59001017048028        5.44374286500296     
   7.66281942424909        5.33419722654834        1.61890757168547     
   3.83205756196236        5.62724149391249        5.41589787800853     
   1.50997407001505        3.47823410733379        7.40421396593082     
   5.66880354898606        3.45328932222157        3.37634617410786     
   5.58097937084308        3.42129074658652        7.35367770340000     
   1.75231563450565        3.18426316824214        3.64749672120339     
   1.60086688701984        7.44008093756648        7.37214185265859     
   5.70187412535503        7.47085585019911        3.24403892166307     
   5.64002098872834        7.41024471478946        7.34099099219166     
   1.61583663999711        7.32565919186565        3.33134333077991     
   1.22944964222463        3.41700992042026        1.41474564268322     
   5.66104020017179        3.06803784654609        5.35229327941323     
   5.73152836315193        3.87740170236451        1.48048110611411     
   1.65960811864972        2.93234045563713        5.54470250571938     
   3.63581803708238        4.06048944344425        7.47899699759895     
   7.79815755190529        3.15915369482582        3.56100474821312     
   7.59412538203216        3.13267940704417        7.12068062322906     
   3.61098585904689        3.63111078286723        3.40505288885758     
   5.95394106611501        7.10187873183811        1.35040957128898     
   1.70927653909968        7.37435217484678        5.32384135758650     
   1.36853954038526        7.10486813614604        1.45010086417661     
   5.35079597689151        7.74027596406176        5.22115174227891     
   7.60289284395525        7.49716764602340        6.93697361073987     
   3.58018749613528        7.41089733460129        3.04025997498088     
   3.75766396989642        7.23256971205175      -0.285441297187769     
   7.59127544494742        7.71938291971641        3.31285002801782     
   6.21425914129062        5.33117065601149        6.83833188078622     
   1.65924405189946        5.14321395191043        3.72206359651267     
   5.45836015926294        1.29377223732380        7.59036346417829     
   1.64451787950626        1.22076786515866        3.27954252821978     
   2.05587365775971        1.39301553275696        7.43231611948459     
   5.51828312477755        1.36367890719310        2.98488168430379     
   5.92299410059630        5.48526906641060        3.51961834267883     
   1.38739409464589        5.49494171972007        7.23484044299436     
==================================================
     Total energy (eV)
--------------------------------------------------
  -274.367308567231     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.863090123964408       -1.46316830489799       0.107083423816152     
  -1.57891425605984       8.485958791672979E-002  0.282851322640973     
  0.613076844793203       7.753623744013381E-002  0.752261935010602     
  0.477969970583222        1.13039058641656       0.524791963390599     
  0.676287505303011      -0.298017142580036      -0.663155329006653     
  0.429394951391317      -0.998500575003574       6.298327942683266E-002
 -0.427023678607815       0.298141277390746      -0.774126397710155     
 -4.815254729829598E-002 -0.174101722464367      -0.198729591220908     
   1.66580768902184      -0.363317489088670       0.663186982487674     
 -0.200593880680598      -0.112941715876384        1.06803608485853     
   1.61084740151971        1.69843564920815      -0.662030579557311     
 -0.912564068993352       0.914152592771506       -1.84358554406627     
  0.439968595635048      -0.582124258611941      -0.714483711530544     
  -2.12975236189335       -1.25812086149757       0.141670958363771     
   1.89287149612289       -2.14122482445990       -1.25636635317457     
  0.794255948425395      -0.332010717392709        1.69728595672203     
   1.40079778650027      -0.214786507795598        1.11759956443335     
 -0.888718173175358       0.140449212181884      -0.164962396316117     
 -0.273966039091837       -1.18178555189721       -1.10748499862807     
  0.374075728259667       0.891062514975400      -0.375047060045402     
  7.765248390759158E-002  -1.47611567684187      -0.551524705287157     
  -2.61278749742639       0.307143253210752      -0.419987276061383     
  -1.11371449476664      -0.658093351754216       0.289183529305723     
   1.61250427135341      -0.635987673802074      -0.179325432307050     
 -0.274632537224128       8.204391962296322E-002 -0.995142750448505     
  0.632535085740634       0.276383520540262       9.336881521347798E-002
  1.965097290050966E-002  0.294907518240672      -0.929797791120671     
  0.118818082779516      -0.444916266046802       0.119667776322661     
 -0.372580476946997        1.12303598487726       0.128923940918848     
  0.866518384399878      -0.124272886126379       0.443681240695112     
  -1.42512562175449      -0.211388424446255      -0.322095921790912     
  0.149838343465985      -0.747228273611710       0.117488888098162     
  -2.39508382927524       0.210501581112098        1.40020286737076     
  0.151384094976882        1.50352775429494      -0.805580048998451     
 -0.395327724007372        2.64432318719035       0.725805650146669     
  0.776616290140240        1.41334022481700      -0.192576903565897     
 -0.792711069868169       0.380965464250559       0.512448369349639     
 -0.431982020382633        1.57745949881993       0.517874000347836     
 -0.222320064453073      -7.642640141576874E-002  0.719714575825977     
  0.853515052505098       -1.55604431858707       0.664935527206056     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -14.8276192056460       -37.3800771868690       -15.9150436951580     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -11.1711385290747        26.2887817761944        15.4178520577034     
**************************************************
     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
--------------------------------------------------
  2.572389405022639E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.92277957011918       9.726774395047660E-002 -0.231045239541318     
 -1.408536691753825E-011   7.96087344984204      -0.233076916219128     
  6.642835337450693E-013  1.281753624214287E-012   7.89871571335496     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.37819308067613        5.59187825153547        1.43731172710664     
  2.095014841057982E-002   5.31615922556805        5.35882892805218     
   3.45901883080452        1.47663678367782        1.42086822990092     
   7.42289336466871        1.26621592459397        5.38257826451153     
   7.42793901231518        1.60374390763226        1.53983854542984     
   3.64669619133265        1.60052205585350        5.44623989529227     
   7.69943360543394        5.36248728001101        1.59841234362127     
   3.81989575261973        5.62097595694164        5.43289034856790     
   1.53383965474273        3.49046062478905        7.40330604136424     
   5.69110893173358        3.42741951042617        3.35785193668875     
   5.58284238082649        3.44821133882749        7.35860145721925     
   1.75471404980939        3.18715970709864        3.64320732102216     
   1.61094183433804        7.42536672944633        7.36390780843652     
   5.71812737557559        7.44870571343058        3.23742328179511     
   5.65134867811249        7.40738590515203        7.32107592250086     
   1.60542696050916        7.32900328926249        3.34584359704837     
   1.32719592035898        3.41965203400700        1.38377826531061     
   5.61811742651585        3.10415887443452        5.34539628776273     
   5.68942008584207        3.90291281039059        1.46978829466315     
   1.68223696723905        2.95994594484596        5.58178678895458     
   3.68806395101727        4.04408200204596        7.41439902931799     
   7.80044225963275        3.14456600668368        3.51176832153234     
   7.63835768541414        3.13372333975867        7.11113317961987     
   3.61716688736174        3.62174441240137        3.38236631733376     
   5.97671347437713        7.12496115516669        1.37030894609942     
   1.75861772555911        7.42430601027034        5.33393694867702     
   1.36448895446071        7.10606175277081        1.50354206796900     
   5.35060380966782        7.77636296758590        5.21374757039345     
   7.55185440084615        7.47720820625689        6.97958347234306     
   3.65066265778995        7.40954743766219        3.06532441771456     
   3.83128963094766        7.20847718713031      -0.310452591432501     
   7.56944569691104        7.66978637585324        3.29151588814567     
   6.18609252817581        5.34314017219563        6.77000463317820     
   1.60687628822474        5.09636438199808        3.77284160965688     
   5.48319750401276        1.32220476561403        7.59544122953802     
   1.65026993167761        1.20094842948219        3.33219123770000     
   2.04937086437983        1.38244065306296        7.43640510156750     
   5.50875022749243        1.36103287968800        3.00303386955967     
   5.90456858387031        5.50723423608843        3.52327669948053     
   1.37018483211360        5.44948365034436        7.20296158594756     
==================================================
     Total energy (eV)
--------------------------------------------------
  -274.153276089910     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.817365918040194       -1.20921575900687       0.461217308005465     
  -2.10350636846195       0.100681571614017       0.369882555416538     
  0.669012905892573       2.684776368057005E-002  0.908070657460223     
  0.617630913625790        1.08052878959506       0.510650030567022     
  0.700376065952673      -0.473677742207542      -0.686607810049290     
  0.278105924285783      -0.995467485044790      -2.384428988474902E-002
 -0.684407080333361      -0.114504950314584      -0.712996783136837     
  6.516390952145813E-002 -0.156783441796435      -0.553914198876530     
   1.68212558461132      -0.750487392133219       0.351649579086825     
 -0.679705568264436       0.429136802963170        1.26241980938385     
   1.93704971305283        1.47532054666505       -1.19143867295838     
 -0.552631557120955       0.360893207389331       -1.23243280650976     
 -0.127311080641271      -0.489459238089553      -0.404207405693956     
  -2.91462013405286      -0.968245517733991       0.406762975499506     
   2.30691760036863       -1.74703250560343       -1.17943754459468     
   1.63864272766184      -0.975509006394017        2.27273206198595     
   1.00082635073124      -1.491991849290522E-002   1.91278300312296     
 -0.442495646451806      -2.639998771039490E-002 -0.181423071863850     
  4.884562314885421E-002  -1.04434162149427       -1.04629295436538     
  0.250795327425023       0.741277533262360       -1.53313088815833     
 -0.357439809310387       -1.17248224991448      -0.157209390952117     
  -2.52561259639281       0.202957994458891      -0.283356713649716     
  -1.64039846257031      -0.585402602334431       0.355708540437141     
   1.34396222194757      -0.573488691969301      -0.155527859833092     
 -0.311276468867767      -0.110474291686299       -1.50054797695272     
  0.367734661798371      -5.310653928088661E-002  6.146182684569879E-002
  0.226342255828630       0.116691652535286       -1.95916809600725     
  0.327208038546128      -0.599478895224059       0.141314667916737     
  0.961913698779800        1.17454545323911      -0.177552534344478     
  8.516641707945695E-002 -0.348542846979784       0.121545419091481     
  -2.61406399371993      -0.281403664759229      -9.120057639147099E-002
  0.849167811442601      -0.302559075971689       0.552680142076318     
  -2.35317274690320       7.487382063544877E-003   1.74921135955532     
  0.637677136722947        1.99919674429456       -1.22684051059430     
 -0.416668727352035        2.48647828822478       0.712297778224807     
  0.708902658095881        2.06481339760919      -0.461526730052198     
 -0.657479391049507       0.311952855537076       0.575872046791545     
 -0.216445796028806        1.73147067569362       0.324884979143842     
 -3.435446692107311E-002 -0.590197246203185       0.670592486859404     
   1.10922514307157      -0.722668058067663        1.04484199825565     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -3.91360646681793       -28.1055100385255       -11.4650241039105     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.72273520908087        27.2010096617636        15.8902474044658     
**************************************************
     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
--------------------------------------------------
  2.572389405022639E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95090808327086       9.823574884029425E-002 -0.309898573821790     
 -1.406459811943541E-011   7.94847695452031      -0.174773766976292     
  6.589094906233835E-013  1.276170234781058E-012   7.89694488991875     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.54383422870393        5.42155793706596        1.30252650599187     
   7.87125888769531        5.37895977816468        5.08866959921084     
   3.47934277156833        1.49280919948724        1.46206675759336     
   7.29891317134970        1.41591308532036        5.38874351050001     
   7.42822415273862        1.69014643588080        1.38734724973958     
   3.70245487292224        1.60531131579551        5.48451480146649     
   7.88923875047718        5.51156736961754        1.47950081375919     
   3.72929672277063        5.57243791451488        5.50866773602681     
   1.76116741018257        3.43137126388528        7.40764001838915     
   5.72015306559237        3.33868242492244        3.32237421105267     
   5.70486778044662        3.63564276243482        7.32497705896950     
   1.75772620351616        3.26190451223539        3.56917455070292     
   1.67496824482109        7.33500879521323        7.34520934136269     
   5.67989300507563        7.28478419856040        3.27142285239162     
   5.76991863304079        7.34211184304891        7.18731214300299     
   1.63781865163152        7.32290437018005        3.56695603905348     
   2.02817717971104        3.46727989430501        1.64489142003837     
   5.46962500679704        3.20479028046343        5.27589448487524     
   5.59455939948623        3.90031554227959        1.31200276825416     
   1.81034697834027        3.38621061065232        5.43071205587382     
   3.64582967018327        3.68915195565809        7.12659574525848     
   7.62734950924588        3.14173096372211        3.21971555982450     
   7.58336881209201        3.14368722728030        7.27688147124853     
   3.81818942475342        3.37614613511697        3.23916599737873     
   6.00964397348533        7.13711702884807        1.21150913017130     
   2.06265808651963        7.59670263342811        5.43689955680170     
   1.55475521561221        7.14346419511014        1.38997917230859     
   5.55647284799212        7.74477918447766        5.29670105925210     
   7.76193338448585        7.66118958538951        7.05988540212282     
   3.76008697747825        7.19086500246926        3.23066256184766     
   3.58004394050068        7.08415399780955        7.44693529241610     
   7.70878674936841        7.35077204776702        3.44070182344754     
   5.62961072343096        5.55411374517774        6.84296034613546     
   1.63937374050251        5.41500662229293        3.58402079999747     
   5.45675474885245        1.74399721757332      -0.106746020296392     
   1.85287528405501        1.38061907270662        3.48117709159631     
   1.87592681858908        1.37907141009582        7.61073598795768     
   5.49401289933962        1.42905142615711        3.18128198789412     
   5.86861953247672        5.32221157110768        3.71886173086846     
   1.54966078836675        5.42230910500344        7.38642622743797     
==================================================
     Total energy (eV)
--------------------------------------------------
  -275.001060161158     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.417003577971954      -5.449613132545722E-002   1.01357007478274     
 -0.497062577658406      -0.157511306233268       0.610798515395701     
  0.932585251346840      -0.636353232097476       0.594957295328313     
   1.04613658591102       0.475777606666280      -8.615778225742698E-002
  0.550062003627682       -1.55457931280152      -0.829524054830252     
 -0.250011789214912      -0.515677732856781       8.029781579308476E-002
 -0.738361314457331      -0.532491831875040      -0.687501213556392     
 -0.495751289321155      -0.403515349234025       -1.70337677847562     
  -1.17078840537424       -1.29324298912412        1.19119553330613     
  -2.27519906799554        2.09066900661274       0.519190358171194     
  -1.35255102078642       -1.58857677213981      -0.662735037734725     
  0.249037686101877        1.45953644417875       -1.41244899949507     
  0.947962180014633        1.60839453302655       0.692019663547911     
 -0.194572440754952       0.729748797604233      -0.143878496706581     
 -0.810613792653108        2.70318455415696        1.63298874466792     
   2.92183265060155        1.75553737741486       -1.86824773561030     
  -1.59322099340153       0.309549744289241       -1.93454809175824     
   1.34906386781340      -3.933427694643680E-002  0.517888062883687     
  0.881694856646564       0.227703378809088       0.933783994274745     
 -0.693656672495617       8.329741709294305E-002   1.13515502430293     
   1.00444876338027       0.111728064294755       0.661431973299341     
   1.90075949484939       0.758003794773235       0.655780853345195     
   1.18923481578683        1.09658553694974      -0.299684047697530     
  -1.15540235880503       0.479140356986128       0.627213893709864     
 -0.276959006902202      -6.945794347483459E-003  0.875050392915193     
 -0.858043968947162      -0.671780077961747      -0.547867204099355     
  0.128471434946884       0.506015009701411        1.60290831121087     
 -0.412754439485169      -0.198320026407605      -0.719402356209293     
  -2.28506624565781       6.045536862833042E-002 -0.774023256981654     
 -0.306091000751129      -0.121474444335350      -0.232621797688323     
   2.04531321704536       0.687441146465898       0.139295493993305     
  -1.42369779638804       0.434348237095340       0.439123609057166     
   1.56061138950961       -2.03316290560688       1.048488238936493E-002
  1.899525609674886E-002  -1.19590052039407       0.358067726328946     
 -5.002961200999425E-003  -1.55251354411453      -0.773468783702612     
 -6.779251767829605E-002  -1.37435996873604      -8.397708701788854E-002
 -0.142458014251907       0.849726446086880      -0.410287344741699     
  0.652276054271310       -1.37829121342006      -0.231847257898800     
 -3.493571268806560E-002  0.298035954077600      -0.487289857279950     
 -0.751308126274462       -1.41131855633768      -0.409586106561450     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -6.46359397658672       -10.9254758563025       -11.7548395602156     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.59730539519329        14.1591827875895        35.1221456215090     
**************************************************
     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
--------------------------------------------------
  2.572389405022639E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95711973340929       9.388928458853824E-002 -0.313882960619681     
 -1.406772129203880E-011   7.95094324011370      -0.163680346301233     
  6.650406128248698E-013  1.278479909213225E-012   7.89729945748884     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.57214168709604        5.39318651660722        1.29809756538354     
   7.84893679994228        5.37126480800530        5.09877911081378     
   3.49083402633802        1.49059793717557        1.48367585812480     
   7.29541257987718        1.44510054126198        5.40004540264709     
   7.44088167678051        1.68495874462712        1.36481557621697     
   3.71100075546567        1.59674409578875        5.49785559605168     
   7.90741512671122        5.52788035333800        1.46714359600457     
   3.71075174170502        5.56589092622336        5.51086534901349     
   1.79623110816764        3.39658290987313        7.41667427826231     
   5.69848350261431        3.34389735238058        3.33108881773186     
   5.72277118745965        3.65767315659402        7.31626386073512     
   1.75880407851145        3.28384578206965        3.54884046342011     
   1.68740910637855        7.33468956195719        7.35416778034568     
   5.66724470709471        7.26514041926217        3.28416415024015     
   5.78183144067937        7.34175629796955        7.17899040625047     
   1.66532231707219        7.33043430233312        3.59576263360053     
   2.07370083241572        3.48654660958339        1.64604653197685     
   5.51911905012455        3.20321521955935        5.28533907430144     
   5.63019719567551        3.91079627542876        1.34685594859707     
   1.79406416673775        3.47173751175386        5.42736872267961     
   3.62147326942989        3.62397601699103        7.12789728579804     
   7.71611540399753        3.15859428436544        3.20775445091967     
   7.59864757638340        3.18351629930517        7.31867648009366     
   3.81491467606826        3.34455049231951        3.23773199498833     
   5.99699641144028        7.13449917857643        1.20635907679169     
   2.07364206825392        7.59166796054656        5.42843177898021     
   1.60763828603055        7.17310666738020        1.41030842641898     
   5.59725183970401        7.70520295842013        5.31318039503495     
   7.78922842299694        7.71554535755826        7.02687511460085     
   3.71304588912612        7.14410092490770        3.24681885988051     
   3.55034814310063        7.10651875190778        7.43884385587873     
   7.68491867845228        7.31679754658782        3.50462779507660     
   5.59645091245413        5.58041564746020        6.89959293414597     
   1.67394141240218        5.46677119899666        3.51719755409390     
   5.43304479868487        1.74507157879428      -9.458999016586921E-002
   1.89263586697300        1.36071070470352        3.48974832103143     
   1.83436861946504        1.41016878388696        7.63454159290556     
   5.51837574876348        1.35021060673952        3.19774867074017     
   5.87072039651653        5.27396211349100        3.73876354036975     
   1.57255904608989        5.44364587312036        7.43252148192424     
==================================================
     Total energy (eV)
--------------------------------------------------
  -274.830227930848     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.418014630426196       0.321761555525281       0.959505061038349     
 -0.261081335586073      -0.151582419699862       0.557398644852459     
  0.946571412883528      -0.834986643780731       0.447576904586534     
   1.05667504349097       0.349008503984958      -0.296512854697490     
  0.329580578359973       -1.38204476765406      -0.532710379553340     
 -0.123006441320411      -0.415351483882893       1.098429154272080E-003
 -0.758061288246691      -0.499254795630828      -0.688277049319523     
 -0.369508110906687      -0.458504843850014       -1.56669840476651     
  -2.27118891912123      -0.345935618288991        1.13884683817150     
 -0.582560003151562        1.18118764206469       3.299594981510268E-002
  -1.35728941326981       -1.97887761124823       0.170234089532474     
  0.542929968623874       0.675002333639806      -0.603735926753880     
  0.485890057918548        1.91255496435555       0.885065821861849     
 -0.180956246147381       0.682488681783214      -0.153196555078652     
 -0.563153241998999        3.64990781874635        2.27800267550896     
   1.70011836804380        1.86077206866277       -2.52521860526172     
  -1.69907065701352       7.219333933855161E-002  -1.95978365198431     
  0.964887376398669      -0.133608304441387       0.605647075567195     
  0.718374589185096       7.554739528381015E-002  0.449919288731790     
 -0.561514851822845      -9.962683217420173E-002  0.691028184980731     
   1.91570100443371       0.466450732846457       0.464065916475292     
  0.118621239032066       0.692108797595562       0.559951855529894     
   1.08754953677690        1.03708398925538      -0.469703053746369     
 -0.704128122717088       0.458193579688321       0.794518560113113     
 -0.182102492921497       7.326903128382669E-003  0.851401892567954     
 -0.689780889281722      -0.506163845672034       0.237159189752085     
 -0.193185994250192       0.512202589259258        1.18580212209778     
 -0.709174434084689       5.132910690008103E-002  -1.03397075050166     
  -2.51760839160651      -0.248412621992853      -0.478303931957816     
  0.389264299422212      -3.112722734427287E-002 -0.130805092769841     
   2.67860033072864       0.574408086467523       0.143689251245565     
 -0.532721948041705       0.461396287336555       0.159301432421329     
   1.27352864838680       -3.03244088951265      -0.372207285787733     
 -0.113615636434942       -2.07499200962444       0.627557635499383     
  0.304316942577939       -1.32585642794315      -0.944620657812898     
 -0.163939686189233      -0.356167016990429       5.209671293514968E-002
  6.020742108008792E-002  0.546225494016299      -0.459887422658149     
  0.585529032316703      -0.261373934024638      -0.148091172819547     
 -0.217491663760447       0.565589053036082      -0.434333893012919     
 -0.817468882230880       -2.00868749084276      -0.489273611048411     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -8.86592315967927       -5.99708108328553       -10.4781403001931     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.43106243292192        10.5437063931007        36.4830680699231     
**************************************************
     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
--------------------------------------------------
  2.572389405022639E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.96454905415175       8.936966605956541E-002 -0.312518061959194     
 -1.406495286849564E-011   7.95367548468917      -0.150768174598987     
  6.576697525792591E-013  1.271508354996300E-012   7.89783734059985     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.60433474948048        5.36746895629464        1.29991859205499     
   7.82765999431558        5.36251395603203        5.11631958369224     
   3.50638871139287        1.48828674709817        1.50864592168120     
   7.29461107699947        1.47735945313877        5.41753288127740     
   7.45779501864274        1.67289486588277        1.34708631718907     
   3.72003376091235        1.58416210630483        5.51457107020960     
   7.92509215157257        5.54303707569030        1.46038673526332     
   3.69072828980047        5.55806926248628        5.51235309521162     
   1.82546855061118        3.36106464257967        7.43329898899852     
   5.67863273029062        3.35108311286255        3.34266387013804     
   5.73798479437547        3.67482692166562        7.31477922804467     
   1.76116303696641        3.30501286944697        3.52747517114712     
   1.69881496754632        7.33919682074916        7.36868038236596     
   5.65577509136660        7.24753715405118        3.30114676339537     
   5.79372528796928        7.34728458266358        7.17889510052549     
   1.69479147034155        7.34235676960253        3.62139079515713     
   2.09263039388083        3.50789316859197        1.61804738532781     
   5.58221090033510        3.20348708082554        5.31230647778940     
   5.68086929133449        3.92265512617111        1.39429376829186     
   1.76942968429755        3.55160582002902        5.43973529229180     
   3.62481077757078        3.56679093831785        7.13986586337976     
   7.80528473002884        3.18594092541223        3.20760993314163     
   7.63611929538716        3.23489569207653        7.35887161118326     
   3.80398663639519        3.32163524410437        3.25159518600029     
   5.98093310437119        7.13147181933016        1.21826224476557     
   2.08071586434753        7.58030728155368        5.42401090365107     
   1.65609138669460        7.20857778258649        1.44814516955391     
   5.62864965974391        7.66730425449992        5.32038170509376     
   7.78656126462496        7.76842356240238        6.99161193028703     
   3.66884196030584        7.09687044243293        3.26502929525326     
   3.56113447421207        7.13768806666946        7.44004044231322     
   7.65495723091800        7.28808509557247        3.57866679918306     
   5.58200344709581        5.56860130841642        6.95539996203048     
   1.70765274036387        5.48466514899010        3.45939815520446     
   5.41536523443585        1.72615618118651      -9.447727790576610E-002
   1.92968309236764        1.33653061858231        3.49961308903059     
   1.79195161963598        1.44388957849924        7.65346394358916     
   5.54906565478791        1.26284800604933        3.21567612626770     
   5.86822473347154        5.23971132929092        3.75237007557576     
   1.58321295780671        5.44307675560930        7.47526120861414     
==================================================
     Total energy (eV)
--------------------------------------------------
  -274.721803370619     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.337645368499740       0.662668728993721       0.886206217971030     
 -3.142073223304582E-002 -0.154189887052855       0.578541613306420     
  0.810239321789306      -0.996342829237221       0.288919386947210     
   1.16342604376645       0.133694771489522      -0.507472750245893     
  0.225435279680992       -1.15128366011048      -0.260951688477644     
 -7.158985289808051E-002 -0.340267493577362      -8.865579490326254E-002
 -0.656630208788463      -0.470731567589992      -0.636134029248700     
 -0.290906098226402      -0.458573212213169       -1.33759864891387     
  -3.03944378721136       0.731807580171876       0.939033553368959     
  0.464675146602786       0.590927101354693      -0.165869952301169     
  -1.19913890923544       -2.64723683807462       0.896078945451982     
   1.19608895843937       0.387670865838598       6.375126873741879E-002
  0.139693089034870        1.79938935334793        1.11348914279654     
 -1.210818522337958E-003  0.533031783700870      -0.122952767319737     
 -0.652537954548517        3.44840494188845        2.48795450745794     
  0.528191664873080        1.37161247470338       -3.21643023851244     
  -1.58627804730570      -0.231587915576080       -1.66698846907444     
  0.529557864371360      -0.133091651606846       0.527430926235681     
  0.528742381490560      -0.109677092851688      -0.196920141104035     
 -0.316507474271172      -0.389008060874465       0.276278189363476     
   2.36948514374445       0.711620537553517       0.280167998211197     
  -1.34504050527958       0.445618509441333       0.382344562696899     
  0.748432864084186       0.892613415360261      -0.499580453921120     
 -0.365121224427378       0.379053734818502       0.893984621677912     
 -8.766234187976185E-002  2.474992865862261E-003  0.847732642533886     
 -0.465224041522085      -0.340926157398065        1.22654668133918     
 -0.477327012382317       0.525547205423595       0.487470719307611     
 -0.941533368390002       0.176941850962952       -1.14245050217747     
  -1.87548954387443      -0.630708103740715      -6.118934471537986E-002
  0.938952058953047       9.441112252953798E-002 -5.367423341916630E-002
   2.49591596016958       0.471302225265168       9.867042649853480E-002
  0.431461686105129       0.504152940518127      -0.231263878848469     
   1.07114562807710       -2.58036578768033      -0.491661977731538     
 -0.353840142565711       -2.41521452878139       0.828440105294767     
  0.634963294049913      -0.963700891188353       -1.09098848242107     
 -0.286221382605237       0.463631879643779       0.174319486210605     
  0.223806327129939      -0.202925084608051      -0.436226128511352     
  0.381408063037725       0.678577972063074      -0.107293165117898     
 -0.435925958837808       0.917989826643987      -0.448008299711742     
 -0.743325416208606       -1.70793480465977      -0.516896373961049     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -12.8043550324212       -8.96499745332213       -15.7761980043870     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.22032464016639        6.31932721632975        37.2927701303128     
**************************************************
     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
--------------------------------------------------
  2.572389405022639E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.02353431035175      -8.365929526286909E-003 -0.217848469361651     
 -1.409216107827052E-011   7.98945397731156      -9.106285703293863E-002
  6.320853601613350E-013  1.291618756853396E-012   7.91779753363169     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.96067037370088        5.20460701558569        1.41139092325581     
   7.61030166566484        5.23532042306634        5.41997976574432     
   3.76952783246855        1.31095025135839        1.69506904989398     
   7.54069643349502        1.67658196329249        5.47424141952419     
   7.62165939330357        1.38889001667697        1.28220891133490     
   3.80521400717221        1.40584316010370        5.72772851914904     
   7.97178194728968        5.56398455624691        1.37952664301722     
   3.51842741674612        5.41773302577521        5.46289902902893     
   1.79355048604842        3.35409965432620        7.49859118105466     
   5.68863527722369        3.41901070259818        3.45350101004365     
   5.86176124130010        3.40880293302401        7.49797462822764     
   1.80226756022874        3.44870988188457        3.48072152522521     
   1.79541235188662        7.42387944682874        7.62391377789906     
   5.72089775425580        7.16663642435363        3.45943052905030     
   5.76150462531088        7.48143761767032        7.36889482394433     
   1.89114638131359        7.41914427770618        3.58313640526673     
   1.94243746883009        3.30378584591822        1.67509616086044     
   5.82636538132993        3.36957775845007        5.38862631801438     
   5.87270896205605        3.67618465529655        1.42809909053226     
   1.73318305713168        3.54895454328634        5.53760647096654     
   3.73019663198086        3.45290144442055        7.47081012651063     
   7.65263831610620        3.41953958749256        3.35400757631390     
   7.82628026518963        3.58182720497977        7.47817727828164     
   3.75570842978537        3.29829877821970        3.73264247803809     
   5.95353786921745        7.08208902866351        1.51773820000775     
   1.92395161024059        7.27337712912415        5.53199723188458     
   1.61384859517135        7.75242182926114        1.67917472321490     
   5.26095252309131        7.59125631321880        5.43265515066441     
   7.89279644076112        7.48896917500573        7.22017244851207     
   3.74108934695874        6.93327391245705        3.30569335409861     
   3.74184887733575        7.47206435012194        7.64240445206543     
   7.96141759069787        7.29177493871445        3.57225477308741     
   6.06209080174063        5.53117152705599        7.05038347721050     
   1.71363434931498        5.53945279698685        3.40292165614936     
   5.90166394690315        1.47182746727697        7.45802615002614     
   2.07519957440673        1.44415521276338        3.82933956483962     
   1.76906473166488        1.47288283206578        7.63919999342828     
   5.74765046783000        1.50540298756678        3.24608273929793     
   5.49656047588104        5.28990127485581        3.77503088045515     
   1.78602090935731        5.57269886596378        7.62167666399970     
==================================================
     Total energy (eV)
--------------------------------------------------
  -274.615316070933     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.643696044589426       0.806875345664927       0.210221155511361     
   1.32420909469711       0.678783233190524       -1.01891847545646     
 -0.396576307472091       9.608214949579202E-002  0.217444902478175     
   1.07470311691837       -1.18279920612922      -0.947708659394632     
  0.775168838786757       0.152582774246007        1.28503971879545     
 -0.933188208334982       0.909289289693759      -0.480007799249116     
 -0.296178034869268      -0.382718558400916       2.425764062860180E-002
  0.847802537230482      -0.325016626905184       0.103541074183280     
 -0.441548364962424        1.57162803147083       0.930446199286163     
  0.932524222642924      -0.550012075721589      -0.503564573674300     
  -1.15461215607879        1.94919313030483       -2.68242886047370     
 -0.594811000170206      -0.712745352507227        3.21052604314500     
 -0.437898761841935        1.78759089338031       -1.74832394401074     
  0.545856206120615        2.70464767578833       0.386988031757774     
  0.350068173168951       -2.11025997356166       4.674694309487582E-002
  -2.02102660017001        1.05623555723395       0.866308349251201     
  0.113850623044058      -2.373231650089858E-002  -2.21415445074508     
  8.310800766654134E-003 -0.740906057379570        1.30984748314269     
 -0.413753224216829       7.922551239238979E-002   1.62541651908243     
 -0.626521222147842       0.203077342569100      -5.143897034405223E-002
   1.25863396367616      -9.163224369648924E-002 -2.567171992361504E-002
   1.34545886001101       0.183211583334879       6.556737797479331E-002
  0.410873344408310      -0.620150059771412      -0.184509041076018     
 -0.168495020801619       0.326595020243927      -0.421892130919667     
 -3.132234096485994E-002  0.204408861275623      -0.231840064581442     
  0.564003695421314       0.291368217879619       0.624831112661797     
  6.970124438411713E-003 -0.316362040635370      -0.861424673018819     
   1.46132580933925      -0.481948864429503      -0.916295144522318     
  -1.19267327999973       0.382216825450610       1.491600428056171E-002
  0.869003474704416        1.00104278866913      -0.488568358688124     
   1.03696436892243       9.686715089716548E-002  0.578518489853761     
  -1.76794705684283       0.568791019032226       7.219406413462701E-002
  -1.82712776159817      -0.253782276410314        1.63266404675425     
 -0.135198696393953       -2.28623011203330      -0.344468997241955     
 -0.443755765784066      -0.395825906927959       0.431390590477665     
 -0.340320037409789      -0.660525974333171      -0.256537963430852     
 -1.794043764990656E-003 -0.509930159645522      -0.452574930702795     
  8.285125562786519E-002  -1.67179170656543      -0.132877096008104     
  0.644277061284804       0.679290390501346      -0.221485577488135     
  0.212382873796522       -2.41541448372043       0.548303839645319     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -49.5735139142087       -27.5461152267874       -47.3059490971161     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.28185642201015        9.10260947540711        16.0906581915853     
**************************************************
     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
--------------------------------------------------
  2.569669322463881E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.02565425456394      -2.158762392195287E-002 -0.212351263812542     
 -1.409744467396639E-011   7.98944638993268      -8.586737175724631E-002
  6.253854902449130E-013  1.291014447715866E-012   7.91670452010957     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.99347179361894        5.19539977519431        1.42322569095221     
   7.59513805589599        5.22222641144666        5.44226820225237     
   3.79795811099701        1.28295684456038        1.70770005029140     
   7.58534280045691        1.67186902397614        5.45496687063586     
   7.64067895825499        1.35451559911636        1.28902059279885     
   3.80422058177067        1.38641985651764        5.73740055933886     
   7.96327400496808        5.55230789143385        1.36231161249052     
   3.50655291048210        5.39846444347368        5.45262223416734     
   1.77535486398836        3.38246660597852        7.49415048317567     
   5.71231907291551        3.41933648537509        3.45679749404450     
   5.87370604400350        3.36811420064592        7.50670082321258     
   1.79526885699653        3.44025812833567        3.50802515862569     
   1.80703169991052        7.42514884667990        7.63520835704286     
   5.74683359874840        7.18065286078344        3.47013272337709     
   5.75573803513288        7.46908514441707        7.38516692161463     
   1.88759486618797        7.41635949080217        3.57851178490786     
   1.94820154894166        3.24244757108691        1.65956540899210     
   5.81360721614703        3.37632041982664        5.39982635029291     
   5.80842669521742        3.61487579503803        1.45431086239545     
   1.72672173177232        3.48463074598684        5.53320754881784     
   3.69560373630130        3.45076551734575        7.50664481511619     
   7.66516625556662        3.42673595411492        3.37636391954139     
   7.80132066170858        3.54870992073679        7.43565917761806     
   3.74504861416664        3.32680912224561        3.75633423227569     
   5.96772681086837        7.08869322308557        1.51250962503082     
   1.92342613748779        7.24489550775167        5.48711500233530     
   1.57676614417286        7.78726760440855        1.65708117538164     
   5.24615589678336        7.60078034909488        5.45267445351080     
   7.92340584017529        7.41452461900868        7.28443208262642     
   3.72585780943503        6.99085942369864        3.26767889859615     
   3.68327901821284        7.48752763452864        7.71005098870670     
   7.96641832863036        7.30565425257078        3.50155277753340     
   6.07409653277847        5.50515154206531        7.07067004981240     
   1.69550636757270        5.58126334552942        3.40731940775010     
   5.95272806326419        1.52990607938533        7.43985025786083     
   2.04843222448479        1.42763829571820        3.86601915383919     
   1.79399874222846        1.53891618472557        7.60852811759528     
   5.73747427372817        1.52781057894731        3.22085159144356     
   5.48986202768473        5.30554711287749        3.76702452400597     
   1.83969442615580        5.55193298782538        7.65243109777717     
==================================================
     Total energy (eV)
--------------------------------------------------
  -274.195195192198     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.838087057925159       0.880898375272996       0.189680087615326     
   1.32032918572262       0.761969070930617       -1.14928779389936     
 -0.585151533802944       0.262522909211705       0.224802235568670     
  0.917468808543180       -1.08324210932648      -0.902821431210624     
  0.762685989471133       0.102672603758377        1.28896426990424     
  -1.05165741673191        1.14183346522409      -0.475276389536018     
 -0.213664308605296      -0.261714512512866       6.925078902032343E-002
  0.977318626065774      -0.331726697588156       0.108619058998492     
 -7.656096748313077E-002   1.71225386672282        1.23080986414736     
  0.265080434309229      -0.382499386036540      -0.179869930029734     
  -1.67471474013068        3.70267959487933       -2.52003246229954     
 -0.365118416462804      -0.766041251030922        1.71480857250046     
  -1.01667547794839        1.57522833072154       -1.63451115875985     
  0.125088590621616        2.55229181580871       0.165858382039119     
  0.395413119172092       -1.51948210187995       0.105448208194061     
  -1.94841684273568        1.67431569726368       0.395679410876148     
 -0.149097319128797       0.285372155428441      -0.984540042014764     
  0.161368437396728      -0.834466385097620        1.20469827414227     
 -9.314071105165181E-002  0.141150737837408        1.19266192744763     
 -0.690347117843680       0.551556548934506       4.966792924075276E-002
   1.62802106380425      -9.921886754446710E-002 -0.230768875416740     
   1.17661724815386       0.171968161388742       1.693130602380811E-002
  0.768461888052839      -0.458289018470038       9.423305539163132E-003
  0.153554803847002       0.287011991279871      -0.468003512097227     
 -9.734393398434070E-002  0.200516324406657      -5.650695833721997E-002
  0.492300851747391       0.290698976217530        1.22883365004663     
  0.272180313756211      -0.379745613506078      -0.492906223722645     
   1.65316594767267      -0.746337308673043      -0.997659011210823     
  -1.57825182441606       0.499761256337071      -0.321805902572194     
   1.35141279212700       0.903881830386374      -0.407123075961509     
   2.22758931614450       0.196953139409022       0.225976394901506     
  -2.05299235580640       0.629820137800132       0.336082853075249     
  -2.05325219111098      -9.999975202767863E-002   1.78226163386441     
 -0.119004561398641       -3.40281798002490      -0.486697068791450     
 -0.530235725902585       -2.70802610571248       0.346303505120497     
 -0.270388555222904      -0.241849976484391      -0.330136013680187     
 -0.250091330311297       -1.63551910305039      -0.557040256368384     
  0.261915420010038       -1.95106368339877       9.207317358630604E-002
  0.665882723321025       0.532611733440411      -0.221994121065740     
  6.488597493214966E-002  -2.15595613637906       0.431308052100971     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -41.1756921142965       -13.8663000449299       -46.9529027513527     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.92806323992396        10.6297333766879        16.6053451145864     
**************************************************
     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
--------------------------------------------------
  2.569669322463881E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.82518538242745      -0.152604379864961      -0.213344264216746     
 -1.348917803419942E-011   8.03427624876469      -0.102110799384740     
  1.754483147441917E-012 -1.400509014866860E-012   8.01612510981597     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.20203890378168        5.57250420730306        1.06145392679215     
  0.145800998311632        5.78035098127535        5.20668048215379     
   3.99460359546733        1.45516417503246        1.15260141754318     
  0.306356357852241        1.67788727868739        5.39005433519711     
  7.473825788492633E-002   1.66046240012342        1.34744043654269     
   4.00993966683877        1.47583031144107        5.09946252854454     
  0.351060967343477        5.80360583554389        1.32434112040326     
   4.12254627404076        5.33540173108888        5.11965241164093     
   2.05249338923155        3.61106156638042        7.16773280519154     
   6.03862141135795        3.63571466823552        3.09835877303116     
   5.88825338385124        3.56291450292515        7.14641025708903     
   2.07023259601669        3.84471390673884        3.22544814825245     
   2.11494851089101        7.67803198130412        7.12439144358339     
   6.09230878167048        7.73878744180939        3.04966473873229     
   5.82324325753340        7.48065648670641        7.04179430048687     
   2.19489861783285        7.74402236183910        3.20507535868044     
   1.98883354378562        3.94158432468791        1.08796150121600     
   5.99717076038759        3.61022213910238        5.11314163459553     
   5.75147618660658        3.43694569178187        1.13686002714428     
   2.17037222808351        3.59837903780751        5.14369056271824     
   3.92538825877639        3.85878392383061        7.28595613594063     
  0.118809377231796        3.82178930543048        3.28835272621083     
   7.76995027259950        3.34651844694569        6.98974403927099     
   4.01831396790225        3.69467972141602        3.23775976046637     
   6.10086758962759        7.77368916075861       0.861014705607804     
   2.16231247802025        7.64469394290173        5.24800809578313     
   2.19065228901743        7.56071348496602        1.11424646155795     
   6.00344862596254        7.17567964211425        4.99723183705577     
  8.025282064029584E-003  0.268945473014270        7.29591125260830     
   4.11334803261897        7.67382320002063        3.08105925315191     
   3.94709461220451        7.08240084103712        6.99948600762010     
  0.267753124799366       2.467862981622468E-002   3.24815785671196     
   6.26168938406504        5.55946308224200        7.38526146133093     
   2.04610160332634        5.75558413928908        3.21809906099423     
   5.45891367179137        1.49353651728614        6.97557630276348     
   2.09383424902180        1.76212385697532        2.82383387563310     
   2.15210860185483        1.64245265534233        7.37788282233412     
   5.95580708811372        1.76062926930698        3.14221924258508     
   5.93484375212231        5.76340961330826        3.24773315838276     
   1.62108825715075        5.78004239883421        7.22181612563713     
==================================================
     Total energy (eV)
--------------------------------------------------
  -275.243028616344     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.474701842517895       2.139648567865561E-002  0.780410454399882     
 -0.331808495728596      -0.262409412471397       0.268635523989632     
  0.146093844421079       0.658800806776020       0.270113211311590     
 -0.788686914967878       0.303559633046854      -0.374874408958949     
  0.319476376487464       0.552260516999011      -0.556224694306032     
  0.321767670666229       0.648493544770715      -0.445291900495877     
 -0.560772245275777       0.108339395298910      -0.527083221232487     
  9.282448061724070E-002  0.813349995642331      -0.251396278129953     
  -1.66459467594744        1.59112198379092        1.06992316059941     
  -1.39967901712620        1.22795740286603       0.329275091683747     
  0.753121991277021      -0.545800380431049      -0.319371265190278     
  0.638504013587794       -3.00991118654813       -1.95375306732621     
  -2.00658128034166      -0.219203262354939        1.92824006892431     
 -0.616361961852882       -1.26864476364966       0.154567167558098     
   3.17774246475760        1.71116420498687       -1.49434008395754     
 -0.595562221362756       0.799730927201499       -1.42892667926287     
  5.195013655285098E-002 -0.103286351843087        1.18865500582616     
 -0.239109429314481       0.326898724832607       9.095509061141320E-002
  0.464803763508808       0.194403182184814      -0.197844736957831     
 -0.222293048045647      -0.445169531312963       0.751666076193400     
  0.826071598865589       0.295123749697963      -0.654792069321411     
  0.132273392295579       0.190430302730532      -0.156803943168989     
   1.36329835550858      -0.497958102242604       0.156705864857821     
  0.373937952140699       0.155157005590677      -0.236966841524502     
 -0.684483500909713      -2.082342823420024E-002   2.19814188437705     
 -0.390721082220902       0.589398589364887       -1.70309827254077     
  0.120281009626359       8.210869247876451E-002  0.245514922460228     
 -9.219260134333533E-002   1.63436893658010        1.76412517595948     
  0.357046260422490       -1.45535929480992      -0.284461211543950     
  0.383135719834118       0.303814218092102      -0.129512213654002     
  0.347237157966236       0.124622474420008       0.359953751032138     
  -1.20203955466111      -0.833844299273277       0.473664739302034     
 -0.387469440360558      -0.185683819405886      -0.330083134334004     
 -8.893881560430345E-002  0.558430366604974       0.554021248012994     
 -0.122159676615507      -8.386835514639386E-002  8.332579393698923E-002
  0.492256752348924       0.180702054640975        1.07763741435730     
  0.727712601758868       0.198573447238808      -0.436186979791455     
  1.588767753888156E-002  -1.82000446961546       0.214501987573543     
  0.611400034231953       -1.73249558899638       -1.76442735011771     
  0.148348214535731      -0.784940483768642      -0.718132107851339     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -22.4820054600044       -69.3680973060726       -52.3706140852674     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   11.9484032287993        9.62438932183645        22.3118523603890     
**************************************************
     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
--------------------------------------------------
  2.569669322463881E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.83653946160983      -0.139533228564172      -0.208803071383794     
 -1.350108054431653E-011   8.03983788838513      -9.010818924658423E-002
  1.752558281906706E-012 -1.387600577487740E-012   8.02327495350989     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.20403026976085        5.57635180163714        1.06066167217892     
  0.145996032954078        5.79273230150740        5.23941686929801     
   3.99863334580592        1.47665310384768        1.17176196896821     
  0.282506117993816        1.68267196340845        5.38873904058705     
  9.248558253665656E-002   1.66895453192532        1.36147594100863     
   4.05158956078845        1.49265389991900        5.12745186071731     
  0.339730033910997        5.81920023137304        1.34546244602016     
   4.10171758073024        5.34491570496958        5.13084923625691     
   2.05609977655756        3.64584838662867        7.19539481089599     
   6.05921744723261        3.66215884304790        3.10176836694831     
   5.90804721922156        3.56123291314672        7.16916361578687     
   2.07024583669075        3.83901200045116        3.23127911534261     
   2.12268560922864        7.68191862248708        7.12534537029438     
   6.09446944905925        7.76293546196969        3.05850262446185     
   5.83690115449769        7.48859157938292        7.06218089340086     
   2.17557781587918        7.75468255042909        3.21465012351510     
   1.95522393127845        3.96027815426179        1.09515374257842     
   5.99446031292063        3.61954679020055        5.12225323287575     
   5.76698152891937        3.41169582502697        1.16122309132163     
   2.16300566211724        3.60333730784055        5.17718484094994     
   4.00596828905269        3.89658660584070        7.30219925938787     
  0.144486616587392        3.86881275531148        3.33407542131918     
   7.83048281719043        3.30193612431724        6.98900459152711     
   4.08273263222409        3.71480582511776        3.21323760579318     
   6.15467930571076        7.77566278912672       0.878671755318688     
   2.19683066909847        7.67472922078959        5.25086080983698     
   2.15160742821060        7.50062963247655        1.11524792995815     
   5.98072491666186        7.18981744503696        5.02136449935504     
   7.80776539582677       0.102737268988176        7.11673255108959     
   4.13380366945112        7.64464382371107        3.09776370497429     
   3.94943463905117        7.08265694211267        6.97238126567049     
  0.291287920859880       1.445385998365798E-002   3.20728296429574     
   6.26037787825478        5.60613329658979        7.39251163804563     
   2.08204425051522        5.73420572561038        3.27595748808356     
   5.47662898696352        1.49352742264820        7.03499886625427     
   2.07028164281931        1.80992595137256        2.86116138953599     
   2.13902993272915        1.64203726511684        7.35128419212653     
   5.94000486292073        1.73805541179364        3.16312251138826     
   5.96371924868180        5.75041688130981        3.32883119775366     
   1.64338252556246        5.74926081185023        7.26406195878950     
==================================================
     Total energy (eV)
--------------------------------------------------
  -275.246836408216     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.493872280779484       0.121400445245263       0.892017035240966     
 -0.395558267028431      -0.322916226187023       0.215126966531378     
  0.145261372444572       0.531922184831608       0.264403721392463     
 -0.634980421387967       0.294626680313525      -0.218507270745568     
  0.129596062302257       0.495449005839461      -0.772531424827866     
  0.215724271020651       0.550901376279314      -0.503482626259800     
 -0.589920448326611       0.146125234920719      -0.449564420764830     
  0.210321739373113       0.772255680539673      -0.380953354309416     
  -1.08499447386914        1.15394536605381       0.772597509955785     
  -1.29318720529564       0.686529061140525       0.672706555936493     
   1.39393904959256      -0.321862753287820      -0.460097116446445     
   1.18435315705015       -2.83820677408712       -1.62977933800723     
  -2.05654443065028      -0.445498529380473        2.14786746861343     
 -0.419505037884090       -1.67315952646753       0.202149471288778     
   2.86755039456697        1.87585244983017       -1.37897900332653     
  0.420839240768218       0.348240366099896       -1.38495156496333     
  0.268694646688786      -0.317595060515593        1.21979743661123     
 -0.148786873682762       0.184869009074823       0.277129690868601     
  0.674060016285979       0.317967220425835      -0.373772426624361     
 -3.592160659512756E-002 -0.389133712311714       0.516084439152669     
 -0.373807890963560       9.186525961466012E-002 -0.616358060508998     
 -0.362322876715281       5.108000234254125E-002 -0.161698483715425     
  0.514463544325054      -0.172919181227512       0.240205725084567     
 -0.492322280521394       8.327467441553900E-002 -0.206607501361607     
 -0.897403032381271      -5.951566726334538E-002   2.34484010715401     
 -0.565196560654666       0.613011781455850       -1.71556598426959     
  0.400164150936898       0.511141861570106       0.349898784777603     
  8.408754321450564E-002   1.79646145085993        1.70437858787012     
  0.620751831696048       -1.28805878227232      -0.645008193635589     
 -0.183315525458271       0.458998918759676      -0.273076151442499     
  0.585180745232866       0.241625162475790       0.646516340602841     
  -1.75656209673652      -0.801418998173374       0.644477371677602     
 -0.153018428761227      -0.835821978935844      -0.254128438245839     
 -0.108991865981854        1.24712408096966       0.480658438886015     
 -0.231656198679529       1.128839652564869E-002 -8.472663555797988E-002
  0.647436767809803      -0.247223200943135       0.934113109982897     
  0.824665362238190       0.345715623126468      -0.227753741675791     
  0.207512886321907       -1.10859358516204       0.230791901073922     
  0.708427461659334       -1.54822898086062       -2.01291762301503     
  0.174213972445992      -0.556898020815159       -1.00250557606383     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -32.4021110847240       -78.2427333236523       -58.5339212880178     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   8.14607780203918        9.51157896138101        22.2681813288578     
**************************************************
     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
--------------------------------------------------
  2.569669322463881E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.78126379024560       1.689373386285294E-002  0.155201654886078     
 -1.272235753246412E-011   7.91723603230537       6.192449252801007E-002
  1.691925322646765E-012 -1.411482078810039E-012   7.99972353225017     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.89557686867271        5.81957078288907        1.74381618957780     
  0.319212855666571        5.66664572763766        5.72260268030388     
   4.37985896091164        1.89030310191331        1.30824360510663     
  5.091267646403182E-002   1.70401513758583        5.60012888164755     
  0.314263699989694        1.84878942255946        1.94198578738991     
   4.13948702072574        1.72937830707949        5.91973375410598     
  0.297736699983297        6.09247445810843        1.84892767471519     
   4.19862480318133        5.57666564644673        6.06258605663413     
   2.10279302769067        3.85301016395445        7.78639263380076     
   6.07933868525881        4.00496215372776        3.88589049401154     
   6.12380021836808        3.91817699710984        7.98496360493722     
   2.15168064818003        3.93663277355507        3.69682314544182     
   2.11064473183365        7.76364012044307        7.91919426718187     
   6.00676348622855        7.91120393945774        3.93525773007194     
   5.94267670633227        7.78447842415464        7.95752807015585     
   2.20781704371756        7.84747110705995        3.82045234672574     
   2.29079707668729        3.66941833727047        1.74060561676215     
   6.02431124329972        3.78448138808373        5.76621642056872     
   5.89807981714477        3.65834840175126        1.86199009938365     
   2.21517896775287        4.08087176438968        5.77821633253912     
   4.24258272134814        4.04660077956054        7.99487328166688     
  0.203431111273008        3.62805701300175        3.80609340685050     
  0.117844898775995        3.74590606994920        7.80400434111981     
   4.03787313199930        4.14578248284979        3.89155885636581     
   6.03317704380298        7.85395949581483        1.92391120484245     
   1.87012051423948        7.71071755832593        5.87450261460969     
   2.36902881675607        7.89093906799847        1.89186828863370     
   6.14492431524975        7.88733449318524        5.94586030511205     
  0.101555679428301        7.70848020661653        8.01238759206255     
   4.13496746800911        7.50336114070576        3.98133780963232     
   4.01405667583014        7.86222157770148        7.75623987402442     
  0.259457008002127       0.342324823945963        3.47685104251912     
   6.30360224746872        5.86525899812038        7.77555598550546     
   2.01261833989491        5.80401059237003        3.57352268594852     
   6.06321975905143        1.99645005711856        7.59497994727500     
   2.32286488773889        1.93039308298869        4.17087696488225     
   2.22744952082934        1.85663012528168        7.92406704461314     
   5.78428224496943        2.00026843854049        3.86471292543650     
   6.34292344842464        5.86187316615344        3.91730907291449     
   2.04677050596934        5.84626434706421        7.84381387964682     
==================================================
     Total energy (eV)
--------------------------------------------------
  -275.235191665790     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.713106779639876      -8.326343018383309E-002  0.770689841063104     
 -0.284439774252169       0.650904764899237       0.461064237105938     
  -1.75671279532480      -3.362663828111425E-002   2.32565139061289     
  0.760094024338730       0.664013813487390       0.685391512338733     
 -3.677721592395906E-002   1.67143544610983       -2.30632225035566     
 -0.378389481609161       0.608851336452234       -1.05025787392424     
 -0.879345494035526      -0.286441294645519      -0.412842080773782     
 -0.175805332673886       0.886702049014895      -0.931679616460244     
  0.302309602164846      -0.588212089913221       0.145795938774731     
  -1.82566805709512       -2.58718899191797      -0.968636930833324     
  -1.16984489407300       0.228808075840023       -1.58304217611147     
  0.914892563844027       -2.78655624472262        1.78637183241215     
  -1.76050463918879        1.77271676879612       -1.68559083863142     
  0.117184745145805      -0.404019003092354      -0.374702511111279     
   2.76304583216812       0.437752934033289       -1.07190087845569     
  0.376647855372449       0.559613980124507        1.86050712959668     
 -0.419155864327959       0.403850906300338        1.00776397336413     
  1.302643438552139E-002  0.731531365950453        1.43213967049128     
   1.03094973658188       0.997201942764693       0.965488402875683     
 -0.187004528286665      -0.138744020544939       3.083435806418034E-002
  -2.66027552025891       7.387820269166537E-002 -0.821993161542410     
  0.158128108943183       0.217034218938357      -0.436476046840585     
   4.07262647374444      -0.176201806383899      -0.184272221582029     
   1.52221401642627       0.631754014389854      -0.221363597673674     
 -0.647868864291482      -6.001134460079163E-002  0.422070701587439     
  0.262629054146772      -7.988409340458218E-002 -0.219057739474241     
  1.517570047293938E-002 -3.815558940018588E-002 -0.537409800171309     
 -0.225050402615062      -0.389985059093467      -0.522491460185618     
   1.17575121998958       0.965650462649733       0.121073472682268     
 -0.547427566529030       0.142738551598679       0.357240668065126     
  0.741497328811083      -0.693325037711311      -0.254697193449198     
 -0.459982809356787       -2.22838317258082        1.70621017541843     
 -0.939620417427218      -0.466407842136381       0.377513742838340     
 -0.765526001913460        1.82830421505577      -0.114669529121479     
 -0.531166639600601       -1.56058467940875       0.611529158820238     
 -4.311268984667135E-002 -0.453138441581408      -0.952433868358535     
 -1.426175664569849E-002  7.008216641006598E-002 -0.837684342562034     
 -3.657807878700822E-003  -1.10124568952091      -9.650626889891323E-003
  0.492892294952554        1.49814891370133      -0.141348423295369     
  0.281597149463365      -0.879461053031532       0.581684544339180     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   32.8491792397753       -2.11088841720748       -19.5144621967941     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.439391892070390       -15.4832579740140       -12.8840290087250     
**************************************************
     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
--------------------------------------------------
  2.569669322463881E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.79395559746535       1.156915907115383E-002  0.156838071672122     
 -1.271901538658249E-011   7.91382354116041       5.494005582112358E-002
  1.689293559906848E-012 -1.405768221284375E-012   7.99750177789664     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.89471345857082        5.83171665464008        1.74110076891294     
  0.325204868843125        5.64094550744317        5.69748080741909     
   4.38657956741677        1.90260461694777        1.30422564905766     
  6.828321272536787E-002   1.70277923763141        5.59883815965380     
  0.326037290305235        1.85203849470159        1.93143214900661     
   4.14714595838752        1.72341431846821        5.90076417466970     
  0.296800586771737        6.11626101031143        1.85253876452307     
   4.19150519362444        5.59333306952787        6.03586615325349     
   2.11089672589744        3.85315319289287        7.79570323196854     
   6.07308783423004        4.01636335475809        3.87523415818458     
   6.11080513983269        3.91417258289968        7.96607067972786     
   2.17036169733637        3.91868805734697        3.71812131804927     
   2.10288561704825        7.75212221207906        7.92498876643829     
   6.03434756547613        7.88248876833777        3.91942420139516     
   5.95117348167648        7.77928745987110        7.97511638994395     
   2.19437548818875        7.83819316678663        3.83262587380579     
   2.26046941711458        3.70106708960468        1.70500444583381     
   6.04585433507701        3.79015205980278        5.80657694940482     
   5.90633965097364        3.61270344462591        1.92404057986769     
   2.22319213860928        4.07713172111150        5.75357474218643     
   4.22818826197081        4.06816915239778        7.95819900036100     
  0.241710303118767        3.60631189209698        3.82879159016507     
  0.165527613271952        3.70768302428421        7.81273302061830     
   4.05161753433549        4.09808891637083        3.89024759588385     
   6.04585634533402        7.82105262517853        1.93737927167644     
   1.84967644989911        7.67228517999984        5.86990283644432     
   2.32861078165942        7.85468718933847        1.90666017366118     
   6.17141566013309        7.89054948049518        5.89786668013295     
  0.148951632371432        7.72675064141299        8.04629894388428     
   4.12684993586428        7.54301026621440        3.97264220133752     
   4.05688902268316        7.83815373538382        7.80562241855977     
  0.219193125167160       0.328693174837478        3.47104014916238     
   6.29884882013121        5.76534252696645        7.76201187520611     
   1.99552299985012        5.81782334327654        3.58674381823133     
   6.07191026373538        2.01403717917411        7.56989379903724     
   2.34885178952653        1.93116699639178        4.20616182735246     
   2.25119608189252        1.84458366728831        7.89742457513871     
   5.80527061900544        1.97796135340698        3.85477623706047     
   6.37337405021885        5.90093648499654        3.93792083092357     
   2.02288016963936        5.85140229705100        7.81956280927187     
==================================================
     Total energy (eV)
--------------------------------------------------
  -275.489622537491     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.614397745128835      -0.113504477194611       0.759173378484844     
 -0.365938180414987       0.552008351239704       0.536424436980871     
  -1.74744041956948      -0.158993098916583        2.28437384191663     
  0.621345340503496       0.756302850496717       0.701587684705093     
 -9.596008702933627E-002   1.68390876546176       -2.11735942232013     
 -0.178511955999904       0.525180452521483      -0.900927135783246     
 -0.807380507963239      -0.590801856851831      -0.329184877100376     
 -0.120526248432629       0.813219693483487      -0.871676953045878     
  0.132009889434590      -0.583506908027482      -0.614412925460817     
 -0.994997265330123       -2.79721975704728      -0.123987014060866     
  0.579673864620926      -0.889960776023450      -0.686568175392727     
  0.503593888209528       -2.17099691907980        1.34721477835465     
 -0.881135386793558        1.92153375415430       -1.80367291704417     
 -0.489368422744491       0.325232494429884      -0.100119255864720     
   3.55072053304995      -0.116476352450784       -1.76875268349537     
  0.314638579324652       0.661348782981708        1.82000964576396     
 -0.147715125151375       0.274981420970961        1.76769039638983     
 -3.864235158929866E-002  0.754061861204027       0.718487213376573     
   1.06498870816556        1.38803504938205      -0.636505898096171     
 -8.576182869977209E-002 -9.204084761886434E-002  0.353115726203768     
  -2.30399867864817      -1.190729592607612E-002 -0.426815622328563     
 -0.544782261169009       0.388780327055172      -0.464255882427863     
   1.98448813659951      -6.220198065067632E-002 -6.215582622451944E-002
   1.55704079295610       0.898259273120228      -0.212304424795455     
 -0.659397192191610      -9.502429148984294E-002  0.142950310644703     
  0.396838921790622       8.082354611063655E-002 -0.187153768157911     
  0.125724780528951       0.141093080129516      -0.730701172120300     
 -0.299719630025438      -0.498887065460576       0.196446289571976     
  9.622824590413201E-002  0.867176956093812      -1.431248183653982E-002
 -0.319241729728808      -0.129822141592136       0.401304705773721     
 -0.243190839096914      -0.668559080291225      -0.439788077452052     
  0.131839756518044       -2.03267114979247        1.66942567955684     
 -0.659942626599433        1.94668693563507       0.436492611235220     
 -0.540281630885381        1.21613394409539      -8.338291488673899E-002
 -0.671626431835096       -2.12401196992749       0.808579381386147     
 -0.266904999995814      -0.709534193101001       -1.16867026465105     
  8.440617585881219E-002  0.240553533870967      -0.725112158479824     
  2.649049367212943E-002 -0.883285175632405       0.160909995091712     
  0.321329530657064       0.558607987575808      -0.215166253525101     
  0.356574039975730       -1.26660277014690       0.584719946499181     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   22.0989088525946       -3.38580977087917       -25.0526581538855     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.79088371922660       -14.3602182623836       -11.3925293129684     
**************************************************
     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
--------------------------------------------------
  2.576253605717493E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.04225152598602       2.191675906184569E-002 -6.669823856543704E-002
 -1.285398608590554E-011   7.94242569612613      -0.138912229104416     
  1.864884689306852E-012 -1.431923547323931E-012   7.84953467250965     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.03921325929329        6.00376999634241        1.75849514060216     
  0.182044930033402        5.61641557007966        5.68910455783982     
   3.99581821473805        1.99921562994843        1.99619078408714     
  0.381182661574363        1.78373988613660        5.69429029401640     
  0.381105254705615        2.30680219106035        1.67188632414262     
   4.35275375851590        1.88155598575946        5.39654862645540     
  6.985201529586167E-002   6.15743398053409        1.79460419516424     
   4.31704095361090        5.89239480268022        5.41511771642461     
   2.32161879528666        3.90573302021062        7.58276222828874     
   6.32162696669080        3.76676519757154        3.54460283575907     
   6.30250457020762        3.86794359989353        7.53210497869432     
   2.27200521377138        3.85385759519856        3.69698393326544     
   2.26748531277017        7.87070067355649        7.53675432574548     
   6.22409155128355        7.84620807852113        3.57239139432498     
   6.20575093010187        7.87300953431119        7.43973470476377     
   2.15694088543240        7.81897711183672        3.52553324438048     
   2.18428465588760        3.81675507101322        1.82554771547632     
   5.90175641602423        3.70126388495286        5.54191711565082     
   6.67448351563907        3.66120805292520        1.43526378858110     
   2.62053406534894        3.77296804011295        5.69594805096426     
   4.25831815838631        4.34454984985573       6.711332111842110E-002
  0.306187058778901        3.62916887065657        3.86176760718528     
  0.233760971482482        3.82136299390607        7.40069564107093     
   4.26665564632539        3.88261569564078        3.37470112473640     
   6.12551261326578        7.87160115178676        1.48375375595883     
   1.93583107668564        7.74977148698515        5.64900382831919     
   2.49503448992620        7.83697199543787        1.60304600624049     
   6.40332956303293        7.81848846148892        5.49067512832146     
  0.109304865615736       0.262345399406485        7.76525635609393     
   4.21369400752532        7.69301877978746        3.58367618964960     
   4.30325810822936        7.56030588483132        7.35111122257569     
  0.276945228190516       0.257531922859194        3.43884631356084     
   6.76423702507274        6.02758791897967        7.40854314541767     
   2.03586091142271        5.76952696981636        3.58534718782181     
   5.91660489170374        1.79196034199528        7.36679064603534     
   2.45916474490680        1.91471875720609        3.85381564678135     
   2.56044673767201        1.90136265932646        7.67706933553717     
   5.88498487517332        1.84092368180588        3.52497885725169     
   6.48404278690770        5.63239981915554        3.63672202994321     
   1.97810680318498        5.87629985162847        7.62531351126360     
==================================================
     Total energy (eV)
--------------------------------------------------
  -275.163435723272     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.498056356324563      -0.523233371953476      -0.468569454778417     
  0.735531983147551       0.623045510721674      -0.508196976076920     
   1.01023174985955      -0.850779031416400       -2.14074510894322     
 -0.260028372492622      -6.125118405800853E-002  6.974811300198774E-002
  0.506362093099142       -2.64839364291581      -9.700031136185448E-002
 -0.479285824478484      -0.303976923979926        1.41681109043239     
  0.411906651597045      -0.296195533611493      -0.930180657781703     
 -0.153171319328901      -0.543374762516275       0.572099294200598     
  0.410621213616392       0.512008590808951        1.10880520220557     
 -0.850049126113559      -0.748289123429099       0.568873965058307     
  -1.86893586363602       0.248386580431958       -2.46625239834488     
 -2.239354018287712E-002  0.177856166209912        1.24316077707922     
 -0.387491145157252      -0.547921553658039      -0.609959500962576     
  0.593875508683206       0.236043865363313       -1.69527978295652     
  0.935507814007762       0.670905881442615       0.484862117194593     
  0.737937591150268       0.218218692637398        2.12439690191209     
 -0.259870077327099       0.221307414833849       -1.82574656402446     
  0.810123060997035        1.12253558725014       0.138863401634176     
  -1.16582080214108        1.32524198765027        3.23604943092490     
 -0.266818761766425       0.682647238740383      -0.807644460771738     
  0.740942645267824      -0.921343212588153      -0.837038510190845     
 -0.454453614827127      -0.208961133394650       0.481549652706326     
  0.859076457308113      -0.987744368392328      -0.794936421772034     
  0.341710562407159        1.20977143978502       0.373635943734707     
 -0.317931568084047      -0.529473742718800       0.994914470297443     
  0.316084925929303      -2.551930920937357E-002  -1.13380096196567     
 -0.564303556829729       0.427109700884350      -0.302150401553489     
  1.277224159142104E-002 -0.256094254154475      -0.432048503268873     
   1.41230811403826       0.512645932578442       0.481724499335640     
  0.406133320524337      -0.334576640731036       0.791513474311058     
  -1.22358798646131      -0.537806906698693      -0.391446587288213     
  -1.46315845378813      -0.357491281017011       0.327494492320891     
  -1.02376050724225       -2.24448740856919       0.699330346390048     
 -4.829312119539420E-002   1.62117276463159       0.141328386768610     
 -8.571718646094502E-002   1.95091609342189       0.430356483173745     
 -0.541349853753623       -1.22345701904387      -0.205201545404813     
 -0.272122072013398       0.852426543190117      -0.138202318136180     
   1.08961257352613       1.838223411568630E-002  0.109766000176418     
 -5.963919103619239E-002   2.14934309428698      -0.181105167669785     
 -6.365639847674120E-002 -0.632729636272821       0.172254517554812     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -43.7858347652889       -32.8645960925997        5.25813229010722     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -10.9688996370646        15.0628927868016        6.35048104985979     
**************************************************
     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
--------------------------------------------------
  2.576253605717493E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.04174902169322       2.015918797605219E-002 -8.750456904653038E-002
 -1.285326901840657E-011   7.94141224763940      -0.142496437713305     
  1.863393844677539E-012 -1.438482818474542E-012   7.84049711709414     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.05794593151036        5.98394569465950        1.74791026460598     
  0.176909064588766        5.64257784768014        5.70017079406604     
   3.97993051130695        1.98844499001055        2.01501629620825     
  0.392860447441215        1.76082576219378        5.69441018383768     
  0.367610869308456        2.28860172476526        1.67520312448940     
   4.34633963651022        1.89212722372080        5.39477598220993     
  5.597972088842316E-002   6.14795495683546        1.78666366107736     
   4.32569326200173        5.86512900594462        5.40156806624856     
   2.34424045073082        3.92335561115139        7.56390524022483     
   6.31112031015804        3.76802839580758        3.53183673718862     
   6.29570919903337        3.87114388884250        7.53240750225935     
   2.27559957639877        3.86773618462346        3.68881378275110     
   2.27660780695254        7.86668398839283        7.52365997318803     
   6.23504219685362        7.85263079665919        3.53077584836221     
   6.18864185942969        7.88236035873963        7.41182152402707     
   2.14541945756739        7.84371344196228        3.49005329454179     
   2.15733148497554        3.85583921298550        1.76145235664312     
   5.92295340195738        3.70842176834300        5.51918051201331     
   6.66743318858422        3.64822750138131        1.41206127772910     
   2.65032334539465        3.79923625575049        5.67185124384180     
   4.33842258970735        4.35946348743506       3.639548316100384E-002
  0.290422990247750        3.66132960610341        3.85819636924055     
  0.218811045883960        3.81774827897548        7.42599049578703     
   4.22828838616738        3.87588847912601        3.37598224885822     
   6.16370439377628        7.82229135208287        1.50251110436765     
   1.97259769030438        7.76368255178683        5.62972495587732     
   2.48732436531100        7.79283852576100        1.60010251656437     
   6.41454947509425        7.79456665681122        5.48110480890190     
  0.124774748855186       0.276871619752587        7.80775083247049     
   4.23911388802466        7.64840928968381        3.56926422792430     
   4.28562513271746        7.58284936735259        7.37974046991800     
  0.281426755008294       0.250745184289146        3.39310561835424     
   6.67789621840642        6.02525344810839        7.36999309532611     
   2.02163325687495        5.77596065122105        3.51409939709596     
   5.95406293489512        1.86241080258534        7.33996229162689     
   2.39166044159779        1.89363805921814        3.87293353730341     
   2.53826369676547        1.90166271598131        7.68415157964679     
   5.90538893142983        1.87641929788132        3.50457721192866     
   6.48262400673872        5.63303921670153        3.64242447719571     
   2.05246560546910        5.88960182270515        7.59196211499972     
==================================================
     Total energy (eV)
--------------------------------------------------
  -275.386401998334     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.402552510108828      -0.424547831631135      -0.400730654527239     
  0.645702904518641       0.486843747344964      -0.489641926357807     
  0.815991438522613      -0.883821801817886       -2.18261647907502     
 -0.374370732786776       0.143971170519130       9.397481114884113E-002
  0.706659127336968       -2.41378748364861      -5.220856500606009E-002
 -0.358195626418824      -0.317002785796492        1.28405003538649     
  0.492980494867908      -0.404294742045773      -0.921219922139262     
 -7.829544642735144E-002 -0.366067860214868       0.622587196106110     
  0.196317939570140       0.326544650568206        1.18883478098483     
 -0.535470111851658      -0.345849761312088       0.599096652505679     
  -1.86406231032073       0.298951986052621       -3.52615828013839     
 -0.636406628185320       9.014882266067395E-002  0.439584718615048     
 -0.439748781649254      -0.225155386930918      -0.523115970041660     
  0.538772201566155       0.193958272298297       -1.15613536167807     
   1.22660530191027       0.986436280534002       0.799813851099478     
   1.20580860653729      -0.351560309414677        2.52129504182109     
 -0.112889335611956      -1.113695459093612E-002 -0.806511247548944     
  0.593824767914828        1.06460132402574       0.107542514801367     
  -1.04622475700502        1.29390974140097        4.11058358507842     
 -0.304588779770790       0.572570268104714      -0.813614867046276     
  0.165098986286552      -0.998478749398682      -0.813569066500480     
 -0.220336125859238      -0.309404302189126       0.545926198524536     
   1.12470418422606      -0.701857250041355      -0.925958681266715     
  0.610780957810074        1.14591470598593       0.286146528357392     
 -0.488677851161825      -0.271901596356018       0.318780697697961     
  0.122815655024497      -4.969758023158410E-002  -1.15987575282122     
 -0.444432406145979       0.609471313616490      -0.462758000315812     
 -8.011692590156716E-002 -3.249968804983383E-002 -0.460124017843791     
   1.26648548601193       0.187026678500035       0.185437152810938     
  0.147603281909724       1.128704107513554E-004  0.800011268762523     
  -1.09229680800512      -0.413334995912545      -0.536955270715587     
  -1.69140882641471      -0.288425475416333       0.452981548732628     
 -0.500073017846214       -2.33258794234549       0.702341262995681     
 -1.272037876132456E-003   1.65023387745908       0.345180921409059     
 -0.115261382495665        1.16200302722043       0.488404034509210     
 -0.159573419665907      -0.723609180607819      -0.321114042190520     
 -0.162925690851359       0.567370624866042      -0.178326346624127     
  0.860672032284363      -0.522061229679695       7.821834456786621E-002
 -0.129833429423347        2.11956834780418      -0.310380656674383     
 -0.289221074088838      -0.516468972811677       6.600515754486309E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -45.2300159563317       -34.3428172809411        9.52627056990631     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -11.9682151138717        15.0957919460215        7.20839089723587     
**************************************************
     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
--------------------------------------------------
  2.576253605717493E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93697010554264       0.104220165540741      -8.946689115546722E-002
 -1.268074914214827E-011   7.86786774204864      -0.212127022578254     
  2.917515711833561E-012 -1.738925602845852E-012   7.97224593139767     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.47086357365338        5.89901951376583        2.46388299542122     
  0.499946861395456        5.66219152001586        6.17679269309557     
   4.29761874577717        1.69564581850383        2.49280310646803     
  0.292786516908107        1.89436004630984        6.52102684220494     
  0.259508885407407        1.56391643016981        2.79444774481702     
   4.53872851759513        1.72306073200364        6.41714218588469     
  0.436743132668119        5.42975294482180        2.46135477181885     
   4.24342337678114        5.74752720480088        6.59159732005784     
   2.53876871863625        3.75073521314223       0.338026731295811     
   6.38036948928672        3.62207869195910        4.39795532796701     
   6.34587049121871        3.82769356906886       0.253005721658596     
   2.46357759037982        3.67276359220070        4.34589733500862     
   2.45575902269571        7.78536749090115       0.269667547747158     
   6.31518274001305        7.65526765358602        4.18501749638716     
   6.47298213392901        7.67510865037114       0.165434514503503     
   2.43808400322430        7.54616528938477        4.15980445028831     
   2.37894317006292        3.50332845276862        2.27144139571036     
   6.02451615683989        3.68486207659766        6.26696980625791     
   6.42523884999771        3.58724255565094        2.36235237735026     
   2.55668683309270        4.22817483649863        6.22306344578426     
   4.36773632467742        4.13371805288833       0.681316799188305     
  0.414290200957641        3.45190602271413        4.44015425079414     
  0.353168652533265        3.49036326281324       0.370328934239695     
   4.33892478631235        3.81988018961946        4.24350437322068     
   6.36531735714509        7.45502172052657        2.31177139967569     
   2.37856489668365        7.49036144802372        6.34121449464819     
   2.44714515063906       0.166363540108195        2.50608932606653     
   6.31022426962798        7.81553416037293        6.23021494677701     
  0.414745570596802       0.284163425392133       0.717638203973338     
   4.32415292663560        7.62163131433738        4.23852846565943     
   4.29084412282101        7.23195102243429       0.376310371958033     
  0.393093481057339        7.49826903873175        4.50156272185756     
   7.02995092815238        5.56820842014006       0.211351682171702     
   2.30025424698576        5.63789037391100        3.81930111156492     
   5.92581901467077        1.89278180704458       0.480117420709998     
   2.50584239039446        1.69050221530679        4.75111555052599     
   2.83299746307357        1.87568398439098       0.364975874245322     
   6.48872275044657        1.64670184220078        4.38497137983615     
   6.56544612506431        5.61028597115910        4.34384547456940     
   2.16330786355379        5.68045965181502       0.562174358034425     
==================================================
     Total energy (eV)
--------------------------------------------------
  -274.866372590895     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.389940084355069       -1.64508138919158      -0.501861599717907     
 -2.858289187353774E-002  0.172030771213833       0.501795575053207     
  0.633425297754140        1.06965336075954      -0.408295958533211     
  0.762786390819115       -1.16181630528563      -8.916194706816835E-002
  0.856554341025536       0.398767360971053       -1.22240889126759     
  -1.04217469980517      -0.213415369403261      -0.303875582809398     
 -0.839860234165308      -0.277433592894795      -0.957231150287958     
   1.01236322065577       6.975029110339319E-004  -1.18453466358722     
  -2.44991430981639        1.30289903659781        1.22167702079927     
  -1.08450711870519        2.07775333479532       -2.75882053730239     
  4.535368686479237E-002  -1.95886726392801        2.38569300647187     
 -0.402637760862550      -0.149324497959566       -1.16329326314976     
  -1.92767006226394       -1.31948802166719        1.17695516778627     
   1.22896477675113       -2.49250418925733        2.08017464279210     
 -0.620271784181494       0.344756686324486        1.35099459285136     
  -1.94688750406951        1.55513237205403        2.41900234890646     
 -0.531887720689040      -0.450308292103807        1.16940096786510     
  0.410795783682701       5.104998398625260E-002   1.84618380719671     
  0.276903589701438       0.459535005234174       3.448938558846018E-002
 -0.744473633424125       -1.36654734570431        1.01672135614017     
   1.47654251362804       0.222342449638825       -1.08615395447284     
  0.569016025485360       0.410655230944377       0.719911780341214     
   1.13768068801429      -0.974174533385653      -0.572820958985489     
   1.12060063455569      -0.313272657380542      -0.198223298229598     
  0.334448751820892       0.330307569949694       -2.22653011780036     
  7.851225025346337E-002 -0.269772191474036      -0.607269130020362     
 -0.295686895695791      -0.385113417459063      -0.956478963279077     
  1.734059139257013E-002 -0.297974315652431       0.826220534795741     
  0.133494704347922      -0.240478443981548       -1.12624951515718     
   1.49966100938509       6.068604209640405E-002  0.195543845926958     
   2.24335030558196       0.764762766721629       0.179470347198445     
  0.264711993539193       0.507195840576009      -0.795004524342083     
  -1.20146034166339        3.48790753966475      -0.505604507935146     
  0.716401468381401      -0.105013924997927        1.07787405929196     
  0.219934486522100       -1.37302521434813      -0.392337663249846     
 -0.116463679263865       0.551921626664986      -7.436394798877406E-003
  0.245553872461596       -1.34153125981057       -1.18648421647745     
 -0.987527770793789        1.48673376234290       0.400779382583556     
 -0.496696289633059       0.279243693164599       3.585084690975622E-002
 -0.177670644243784       0.805835603374857      -0.389159633192373     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -16.3804964953786       -13.6247131382167       -35.9004361178914     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.308192220951561        28.6947527909169        10.1921044366981     
**************************************************
     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
--------------------------------------------------
  2.576253605717493E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.91507681097087       9.966874465769177E-002 -8.924076141718155E-002
 -1.270754573750963E-011   7.88605134134102      -0.199896438940707     
  2.926273665025180E-012 -1.735918512025762E-012   7.97490196009089     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.46637426150298        5.89639009241475        2.47748190414729     
  0.480594678886883        5.68701869393345        6.21574603897975     
   4.30066814371792        1.67895505465204        2.49295318929071     
  0.280746781302684        1.91010654424001        6.53200992343304     
  0.280784927393947        1.58532832535619        2.78270482388424     
   4.54668601593308        1.69461296792210        6.40061736746592     
  0.451654590578312        5.42934359824710        2.47852590866593     
   4.23885474129612        5.76747291344372        6.60740208048384     
   2.52608898210277        3.76378436697652       0.354187921095286     
   6.35865014312463        3.62576334790791        4.41330927034304     
   6.34829772200431        3.81810268448279       0.256782021302763     
   2.44767921016494        3.68214274732666        4.34637023392853     
   2.45342225066521        7.80074660079534       0.306333173458756     
   6.30721255127165        7.66340473001062        4.21574545746493     
   6.44915064642987        7.68403569921921       0.193569175650586     
   2.40616004751007        7.56345656822170        4.17552324652447     
   2.36702594537991        3.56329311932402        2.28051523503608     
   5.98174747689425        3.65953072482041        6.33485692760555     
   6.42825208751486        3.54405185032779        2.35137311742514     
   2.54214589528061        4.23854602140028        6.19853155217207     
   4.40043941106074        4.14611676130388       0.678757596820653     
  0.393565036029020        3.51506809127466        4.48640822066277     
  0.369211875824433        3.49304267454107       0.364229419641735     
   4.35219043726023        3.87261874769666        4.29274446844626     
   6.38704044309133        7.46220741530146        2.29333835212483     
   2.40739590013433        7.51062047811508        6.37531937186573     
   2.44394035542389       0.150457732485505        2.51223195879644     
   6.36904618625318        7.85863292985948        6.30230359943170     
  0.409571700256810       0.286865681386498       0.730496034697700     
   4.31877187322264        7.64696807157733        4.20028250891329     
   4.28974907245382        7.23591264694008       0.343398734860571     
  0.388675039457481        7.53004416190635        4.50541864955000     
   7.02101195896504        5.53553176420810       0.242461805132733     
   2.30703952592884        5.61748252075440        3.86589702427420     
   5.83310355733425        1.84768424222761       0.470506359276468     
   2.47321093851500        1.70794790933132        4.80665255500894     
   2.82070827272512        1.82643632871440       0.396059628873869     
   6.43082018494346        1.65783073626186        4.43727658311521     
   6.56594900732333        5.61754881877890        4.39157318555836     
   2.14192978847911        5.68854775989167       0.619124257634206     
==================================================
     Total energy (eV)
--------------------------------------------------
  -275.094467890904     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.363092615849739       -1.53987814184066      -0.468980535429963     
  0.194392449011429       0.163684150174578       0.375499159990074     
  0.665182250501423        1.13679971474415      -0.310197582320997     
  0.881095698003648       -1.23804866266997      -0.187090440342502     
  0.516490177877245       0.352871033167281      -0.841240071027160     
  -1.29585263266669      -0.187523671550316      -0.257343347683016     
 -0.919512779489555      -0.158569115378879      -0.820359171583444     
  0.872968983129013      -0.473049942003111       -1.51668880364882     
  -1.74529593748489       0.723504101564776       0.828995287930888     
  -1.28428901990644        2.04653065309935       -2.17271423466100     
 -0.510044341771512       -2.43081083312942        2.83302836922342     
 -1.684446461384671E-002 -0.179511114712158      -0.748073705314821     
  -1.97573860268937       -1.52664950921648       0.858858604912973     
   1.24682834211185       -2.13616624513358        1.31901255276447     
 -0.760515640832181       0.335322561288501        1.99599568729592     
  -1.24774952173911        1.27523328356501        2.63928270772762     
 -0.425040785045327      -0.811769787432249        1.21784160522118     
  0.667497983103313       0.193035441378483       0.581972383270414     
  0.299337122618633       0.512413996061894       0.399655078150164     
 -0.733324084413645       -1.21297926050502        1.50776588927939     
  0.657156617501177       0.126785289445203       -1.04197348019911     
  0.812807034640614       7.159098994673462E-002  0.523298364264024     
   1.30358375061920       -1.13439783618891      -0.498540044481731     
  0.724024055095828      -0.481415108431767      -0.412259287005829     
  9.373883789611151E-002  0.360819031066080       -1.35149809957569     
 -9.551823248448249E-002 -0.321816258333718      -0.722672101722240     
 -0.313063540264390      -0.268206259021461      -0.816782086101720     
 -0.114124131894081      -0.467286753343402      -0.251010490273584     
  0.512661900624925      -0.217066988844108       -1.11385370503177     
   1.03910460517340       7.428097527470569E-002  0.341979635146461     
   1.98936951011422       0.941494865150613       0.696325634758898     
  0.444097179126626       0.420090536200608      -0.653437005369436     
  -1.06174648939933        3.94777894911104      -0.538596961147391     
  0.556611556648502       0.604397663226945       0.846708017250854     
  0.700949220806805       -1.03960396683047      -0.207155242774620     
 -0.122971428843694       0.427470785685183      -0.416467597234292     
  0.163353929435115      -0.263590214996124       -1.05177924989153     
 -0.739538373830603        1.14134465943749       0.107410508063416     
 -0.619725064324885       0.365042320690733      -8.099681724595698E-002
  3.854208433936594E-003  0.860267539063727      -0.590212919357286     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -19.3516776365178       -21.1760588581352       -34.7375182148109     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.02619992518633        27.1338012868672        12.6496313664732     
**************************************************
     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
--------------------------------------------------
  2.576253605717493E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.92361435232875       0.108203499666214      -4.493137778981280E-002
 -1.133958112687881E-011   7.87045031895620      -7.241859659681528E-002
  2.961309371659191E-012 -1.289936607978685E-012   7.72176349328307     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.95887180174680        4.86776038647479        2.86341756767376     
  0.756264374823028        5.09198511761022        6.99001996524625     
   4.66745356821354        1.21421618542289        3.08845336384859     
  0.826265423182471        1.44800180180524        6.90688032929571     
  0.856105905827550        1.47317130758063        3.05833922067957     
   4.60951130964930        1.25383360030454        6.77209484869721     
  0.912058885298174        5.47053047507439        3.00043055819961     
   4.81135725134985        5.04091332454355        6.69654272572024     
   2.84323558743075        3.31897784986299        1.04233289701651     
   6.79320234945311        3.35174965477294        4.84539821614824     
   6.72243261139394        3.22031050643864        1.00881012236900     
   2.85565092802561        3.33739284203198        4.88290292578360     
   2.82571003625686        7.26176139847395        1.20253724096214     
   6.78599970902538        7.29405285232487        4.84868419592908     
   6.73821788258826        7.40319176238988       0.914585036279636     
   2.89877597411324        7.16820468617822        5.09513048668074     
   2.82851598850750        2.93124210262302        3.01524153164194     
   6.90953754338815        3.66550453895675        6.76487216259300     
   6.56306463737225        3.01062268635855        2.94619421155560     
   2.84129109301603        3.60791618786507        6.93156230222664     
   4.83178367639112        3.26221133715422       0.939077009164009     
  0.809438681929756        3.37476610153422        4.62334878970350     
  0.671567269450753        3.48185407810643        1.30512832718923     
   4.81025706587766        3.22731405775058        5.19454954783552     
   7.11988121892421        7.54768272390043        2.75928966203390     
   2.79712871001873        7.09775602188961        6.93274297339218     
   2.81301963788285        7.48452897573083        3.02250418886830     
   6.45672407629302        7.08970418816794        6.71568926015879     
  0.625889937835590        7.27491255537854       0.581307867303681     
   5.01800386886225        7.25261956828138        4.63826882037696     
   4.80046296491406        7.75807018731993        1.05709796647422     
  0.831857400303108        7.09925149731390        5.09873837771177     
   6.55724655322277        5.50222987177240        1.15075748413746     
   3.16342244961024        5.22202181803527        4.38879030242981     
   7.08525269966865        1.38757951796980        1.02001013774432     
   2.57988816539826        1.39218798431997        5.07571815982260     
   2.39836046107792        1.42665673139536       0.854425971474566     
   6.93474228341447        1.28286466308588        5.17820356676619     
   6.92525263349548        5.21132362383976        4.45846583556685     
   3.08792228341678        5.24931151312443        1.60516323277800     
==================================================
     Total energy (eV)
--------------------------------------------------
  -274.518651864011     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.181131967830587        1.15427272842755       0.735320419530308     
  0.225432337210953        1.33379964711003      -0.352683869871913     
  0.482485390552656       0.662108863682156       0.157812917725563     
 -0.245958527641359      -0.489213380911676      -0.896218761913944     
 -8.457857527059412E-002 -0.458950533756597      -0.124823478385198     
  0.261986147964149       0.123204727908752       0.382815997577464     
  0.113470506018256      -0.428696391576665       2.325251782018902E-002
  0.345932995794799        1.41313602997891       0.866364549781506     
 -0.975110608639105      -0.101058261785801        2.93576638317729     
  0.396645494488081       -1.23598587766062      -6.422517968030275E-002
  0.943588535499008        2.48617664384693      -1.791379405570985E-002
 -0.967860231291988       0.252264272993978       0.393071472469841     
 -0.196550627998915       0.407377479212389       -3.26728784453413     
   3.67943267573279       -1.18538682030833      -0.712615671927992     
 -0.755641996396994       -1.66354129477920       0.355374081018332     
 -0.911241255593262       0.333854805050961       -3.96463843703609     
   1.04235874778444       5.764678787234400E-003  -1.18119623161286     
 -3.915225721590822E-002 -0.697934485385996       0.497073594167775     
 -0.430041456815546      -0.593958674576450       0.381098916415981     
 -0.881389533750326       0.392851816615718       -2.03296699409080     
  -1.17499128072208      -0.654675368932804      -0.583862764188920     
  0.985564215779313       0.253098936553777       0.833609999754246     
   1.66244024485077       0.449303067778910      -0.488676578378809     
  5.639946905150907E-002 -0.724828231923802      -0.889812248137652     
 -0.226713230297722      -0.218474684286985        2.17215671497488     
  0.874306048649134      -0.753195313173868        1.20778013804872     
 -0.784678301121097       0.100666738256321        1.72581107986796     
 -0.458541978420510      -0.258057945630703       0.289333895342458     
   2.31695574138202       -1.46235950642799       0.530435416356175     
  -4.03634287185584       3.403645965215251E-002 -0.206341414521747     
 -0.444176638357823      -0.409920631133899       0.205177188818860     
  0.758200752659988      -0.498241844336190       6.798965527697673E-002
  9.786651506267721E-002 -0.884166967657534      -0.364114042907281     
 -0.828906648889370       0.983959544230535        1.92779370328539     
 -0.418104079360661       0.685708244285453       -1.09860733654218     
  0.653050543895175       -1.38010935095963        1.02477569801342     
   1.10181970858655       -1.13544290345997       0.634939217196222     
 -0.557411618957885        1.75803616657596       8.456538003387628E-003
 -0.892918713053469        1.56861508313829       0.618088880658746     
 -0.864144364914146       0.841770553860022       -1.71394865194277     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   39.6727169204588        32.4468962943414        61.7804506172216     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.34414180159476        13.2508628827713        10.0722316476586     
**************************************************
     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
--------------------------------------------------
  2.592323386780262E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.92569686303648       0.100588627997807      -1.881287439455728E-002
 -1.135695932772073E-011   7.88030488252823      -6.042467827373876E-002
  2.943231840259700E-012 -1.248072787685984E-012   7.72101591956600     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.95606421536139        4.87303498805039        2.89486738610086     
  0.746666039935006        5.10940114359648        6.98407768586003     
   4.67797962534356        1.19927918584495        3.09988328319539     
  0.836550691347676        1.43089899709577        6.89987469588779     
  0.845543375297706        1.48299681225251        3.05110396038846     
   4.64101792455783        1.24687878538835        6.79419092151201     
  0.913563458778718        5.48274949407953        3.02985919369402     
   4.81785053709602        5.05392558498193        6.70692353901055     
   2.85095052746167        3.30494142647191        1.05567680914001     
   6.79370476456041        3.34058568659787        4.85144367069124     
   6.74270489828189        3.22091585835265        1.04267922401988     
   2.87901649612612        3.31300960868622        4.90189121563783     
   2.85065195173422        7.27421453906043        1.23147074318744     
   6.79487214617370        7.28797404405002        4.89537192077054     
   6.73946229411233        7.38484227961338       0.948261269986299     
   2.91431674635191        7.18550167251089        5.13744622486082     
   2.85215914219009        2.89761398193707        3.03186085390098     
   6.84198552890276        3.70238646100035        6.83289421399918     
   6.57001007419219        3.03480874365597        2.96305580747963     
   2.79536483609095        3.60181707282008        6.91065923808341     
   4.76372485538384        3.25516861924826        1.01290383713617     
  0.859598569734881        3.35867158864765        4.58662603261507     
  0.735039754632984        3.48361629486466        1.33263253110003     
   4.81313626768762        3.21650968987603        5.23885522528715     
   7.09582570211519        7.56301442669431        2.78825974515826     
   2.80788591641915        7.09898361565315        6.97106971665947     
   2.81237892681839        7.52349440737884        3.01517630300333     
   6.46077125893470        7.03362084561092        6.73472271578713     
  0.634710995100815        7.24243764389695       0.558443267173935     
   4.94304550082124        7.24017636721535        4.65601986413431     
   4.79401105698824        7.74489237887863        1.16191358278432     
  0.851644913685726        7.09559270430794        5.09772644103119     
   6.62306219059323        5.52628823386692        1.14511093342967     
   3.17789396871742        5.21031717799117        4.40506674921995     
   7.10135078322571        1.35795956451979        1.04465191999306     
   2.59017265738142        1.40971342958332        5.09522267725442     
   2.40028291718077        1.43159745679119       0.865127269210017     
   6.94372261114266        1.28584054309649        5.22825788267474     
   6.89523437978684        5.21546750693007        4.48179605006479     
   3.14941558209584        5.28761833625695        1.64075869657194     
==================================================
     Total energy (eV)
--------------------------------------------------
  -274.597230492229     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.551420541966076        1.19712163181280       0.744633164673325     
  0.161681857274594        1.09334187477935      -0.301106947156303     
  0.581674683403815       0.820991159632534       0.421242114577668     
 -0.225444885310393      -0.410149155341552      -0.751591240595723     
  5.760610012613163E-002 -0.567482845207228      -0.146289221432484     
  0.281083548014751       8.948656045683998E-002  0.470448121230737     
  0.247314976295826      -0.452104248158657      -0.101482420804060     
  5.463341135265568E-002   1.26929861672294       0.846296569022182     
  -1.36668428692791       0.517120343592914        2.62389260433641     
  0.782879548537065       -1.07438680724763        1.02821798935250     
  0.366624750187667        1.90345156315059       8.066201962966052E-002
  -1.12420155638860       0.931631375251824       0.112744088945003     
 -0.415572026564236      -6.844276108400279E-003  -3.74492534624245     
   1.91698010349557      -0.949119229818599       -1.26722908856892     
 -0.476837395493741       -1.08252261569435       0.156136375145531     
 -0.932583875574854       0.163266420063762       -4.12069081958145     
   1.10521929268114       0.135193216587308       -1.24634535016767     
  0.393299707255451      -0.965107898643828      -4.119992736507688E-002
 -0.339764301162685      -0.603801962987546       2.950802321494993E-002
 -0.701133967705911       0.319643609050490       -1.16185568514569     
  0.354075985496101      -0.868055889694631      -0.786339453898355     
  9.306512680287039E-002  0.545431747465730        1.09579130688896     
   1.12451980837869       0.444390477695024      -0.634894455418229     
  0.253027457766590      -0.777833011884102      -0.983211612676879     
 -4.013529786259462E-002 -0.209427888986408        2.30772263278491     
  0.915771067297223      -0.695555626568073        1.01863049897836     
  -1.02208036068185       0.186544408257727        2.58199187895058     
 -0.532523524262267      -1.133466453325418E-002  0.575629585505342     
   1.97938744825458       -1.12457057779818       0.696164088421101     
  -1.58132580872113       0.249284361147054       0.238422445875337     
 -4.901437016380479E-002 -0.447682556279691      -0.501073947881045     
  0.272604662638024      -0.403579733650120       8.198288044937685E-002
 -0.248991889817105       -1.81900799514347       0.102031472582602     
  -1.05462716637103        1.05269736011235        2.04752088058098     
 -0.441504356289780        1.49868476339584       -1.28214282643475     
  0.679667624665141       -2.09750557394847        1.05209967080862     
   1.20447587684224      -0.991917027589684       0.451239538671560     
 -0.691552080602230        1.21136707641396      -0.185990165056138     
 -0.617299260111344        1.61624044413149       0.595896602987896     
  -1.51514403235093       0.313914404505089       -2.10476907261051     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   27.2485772775761        25.8089187428695        61.5444127663932     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.48150221064419        14.6596137786429        7.19605600931402     
**************************************************
     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
--------------------------------------------------
  2.592323386780262E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.86527846716698      -4.581245001930923E-002  0.200181874786236     
 -1.133227591846420E-011   7.90616961107832       0.140151160444220     
  2.916072247764165E-012 -1.122034945103904E-012   7.94276076757756     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.67705279010154        5.22846287573837        3.46327142181995     
   1.10590625759242        5.06469006175317        7.19360256015474     
   4.97595180640500        1.20813692840477        3.31669219426701     
   1.25350513128169        1.13139920790951        7.14231638270476     
   1.15656580944894        1.05250757281308        3.09675049636761     
   5.29270268607122        1.15671177029587        7.52959761846230     
  0.961087765171102        5.01761737072945        3.17310934409324     
   4.67972618148657        5.07090003741629        7.33993870578864     
   3.05167344879109        3.14937208175063        1.34727599967516     
   6.83696747364506        3.07281655072513        5.44362391287320     
   6.98203833533185        3.19508989448921        1.55003476042694     
   3.04392170132217        3.12397511023318        5.08600700358107     
   3.02473480306425        7.13270153880755        1.30265517326992     
   7.01484719286137        6.95244287255665        5.50621164616779     
   6.89831316462402        7.01307443698822        1.40307715307964     
   2.95734966773879        7.16604750356244        5.26323691177361     
   3.41296312856120        3.24342340682565        3.24757000003629     
   7.03124468559405        2.90159530363740        7.57549023093250     
   6.54712041375199        3.47702379712161        3.46892863063973     
   2.54480544963788        3.00400602104372        6.94316245427545     
   5.00264616849990        3.13730079639736        1.31517681208742     
   1.03665829233037        3.09608617429606        4.70741207726248     
   1.15942485936232        3.00462284477131        1.50528324626495     
   4.91312305497430        2.84572455617785        5.59056280204102     
   7.26047132772938        7.04429623466908        3.47540620164254     
   3.27144699396462        7.07502273395426        7.35757958313859     
   2.64823238447263        6.90876843536031        3.30189562994315     
   6.59301314408968        6.82606040930804        7.47420994339248     
  0.957005748966718        7.21478520515309        1.05158094993174     
   4.92366938628651        7.23466724458926        5.08679316230359     
   4.98094120457563        7.00703433487442        1.72253445931986     
   1.04146737080704        6.79989651688537        5.47735818031137     
   7.10875434473449        5.05103347222317        1.29778587985366     
   3.25183775678016        5.15524287415962        5.32489467568070     
   6.84418643415907        1.11341201099291        1.66916539408621     
   2.78932376233079        1.19068514981303        5.12137795354845     
   2.97046634995435        1.25797794210316        1.15158147317434     
   6.83901923308571        1.14178659024293        5.41530101443130     
   6.80351215727656        5.15629383739771        5.49030833999233     
   2.99929341048582        5.18118355358190        1.46792475572623     
==================================================
     Total energy (eV)
--------------------------------------------------
  -275.351885492004     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.78730743219553       0.653063510697916      -0.708870215165926     
 -0.381377256475048      -0.278544664217725       0.280371912508858     
  0.618968129906307      -0.247346229602684       0.246909736082524     
 -0.999895350715553      -9.078420184163835E-002 -1.706066526543954E-002
  -1.00133243705691      -4.938373765239019E-002 -2.745953616216708E-002
 -0.796223299765743      -0.150064088408304      -0.509233675959836     
 -0.184838391130300       0.643281329291061       0.205507545198187     
   1.14028330632810      -0.187237712925506      -3.217439019444589E-002
  0.236103230993155       0.814997082384463      -0.973409230915640     
   1.55156987535070       0.838331841315734      -0.805167310819459     
 -0.623089446331340       -1.99422806695875      -0.393709907311827     
  -1.74931383706525      -0.141929923898424        2.30294182822620     
 -0.801941080187580      -6.531389591473490E-002   1.71976712320546     
  -2.12218243926488        3.07984617327146       -1.46555273365374     
  0.960414242426524       4.542074488651431E-002   2.77330263559472     
   1.56952072575657       -1.22031456794256       0.349842371614998     
 -0.446566640993623      -0.496159614811941      -0.657568806004296     
  0.876522362865047       0.164702629378648       -1.83568984947453     
  0.535421769793640      -0.821489465794210       0.521690311060395     
  0.892090889056402        1.50509059329033        1.97299648178646     
  0.217924745483895       0.202275947249066       -1.03592312627143     
 -0.422771492754325       0.541408923601644       0.445632179864814     
  -1.72590862343992       0.629009232396015       0.137152911882663     
 -0.156925839207854       0.577081663506972       0.346367571240380     
 -9.263511895368533E-002 -0.357975370704185       0.670644980453892     
 -3.096329636690187E-002  0.523761081428656       -1.39992865184531     
  0.238594344835983       0.852199757297602       0.299385729519987     
 -1.210437862061838E-002  0.703834633743725       -1.46593871925674     
   1.24453610500931      -0.103653059836869      -0.548753728471564     
  0.195623028248176      -0.160183202275077       0.133232560282812     
 -0.671264999810913       0.431545241231221      -0.153902814150401     
  8.945495663960028E-002  0.444414553559384       0.464945948176408     
  0.114896841113092       0.894248412322404       0.101274172474923     
 -0.746261490803965      -0.686264121520837       0.528562505060369     
  2.792473734294300E-002  0.478167966516719      -0.339267767550035     
 -0.221335225297590      -0.611579881523875      -0.639855473813222     
  0.673305112733834       -2.22440372725974       1.942477362805508E-002
  0.860013822206839      -0.640097396541122      -5.042423667784843E-002
 -0.333811098580487       -3.12583393303575       0.270436073811355     
 -0.317188105076916      -0.368129351490249      -0.732436298565786     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -12.9321610462690        4.11609913708505       -19.7692062160511     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.92824015283139       -13.6512215561077       -23.2645473606558     
**************************************************
     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
--------------------------------------------------
  2.592323386780262E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.85898181986660      -4.301436549228516E-002  0.196331447317615     
 -1.130552608281517E-011   7.89702789441144       0.132604511482655     
  2.914370179316370E-012 -1.124535467823784E-012   7.94048251495107     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.69619503971914        5.23398123462009        3.45006059917535     
   1.12399425581293        5.04944362905802        7.20212975873477     
   4.96725170996645        1.20969068732797        3.32686788574997     
   1.27409505600784        1.13797330740931        7.14048266119400     
   1.18121343873462        1.02229831829214        3.10567545257007     
   5.25512984469201        1.17433948974948        7.53187218422146     
  0.947936348027200        4.98434847271967        3.15559053043544     
   4.68585958904224        5.06851167052272        7.34810882302863     
   3.05666801578627        3.15476012364710        1.34059345892812     
   6.83317417740985        3.06180709877902        5.44276715104374     
   6.98379580304968        3.16796946715204        1.53950371543879     
   3.05360981436347        3.10957720102670        5.08846023672560     
   3.00983590470264        7.12309484183085        1.29228192927486     
   7.02100850662375        6.94688274281742        5.47871795952755     
   6.89324846498913        7.01019142660105        1.37957632735453     
   2.95383616215389        7.14822067741752        5.27103529526118     
   3.35288957206689        3.24445166434972        3.20630320026301     
   7.07047737501172        2.92345901295104        7.51219540961427     
   6.54252590411811        3.53489691201260        3.46349303274922     
   2.55807899355553        2.97535077356637        6.93596038017118     
   5.04841700685085        3.13043617486765        1.28925158509095     
   1.01866278103802        3.06417405238410        4.74972960528529     
   1.16749337680900        3.00280425779277        1.52370647316821     
   4.94572189007297        2.85418909618854        5.53825805649573     
   7.25065526357854        7.01764511547646        3.38914903861111     
   3.28462198154378        7.09424109000573        7.28883120724098     
   2.63955102967797        6.90650272283948        3.26287327031376     
   6.60362519429784        6.81379206878243        7.49576386916536     
  0.996455543491776        7.19425210884384        1.09651616955136     
   5.00427412242101        7.23524587873858        5.06265445690606     
   5.04573898697971        6.92204670556931        1.72845355885577     
   1.00014078931050        6.79915254685755        5.57078367954647     
   7.07319929532305        5.07597790617787        1.27545674688472     
   3.28041572291117        5.12790079488641        5.32286523771143     
   6.83341148608718        1.13181073932349        1.70645829393698     
   2.80661888008865        1.18792782100620        5.15512797124952     
   2.97177797302518        1.29022017235197        1.15968614378350     
   6.90868577356810        1.12296753206276        5.37077855133046     
   6.76275041376301        5.09558288258954        5.50586193193876     
   3.03136130664581        5.15330435866652        1.43364508101914     
==================================================
     Total energy (eV)
--------------------------------------------------
  -275.220843905907     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.62637141961105       0.390116670066481      -0.504710133875507     
 -0.559646126500787      -0.415242112161474       0.353937300978296     
  0.642487855582409      -0.265596624841856       0.221022389365155     
  -1.31227315833845      -0.370971053825291       2.625104619157637E-002
  -1.20039278637142       0.152198784020740      -1.992268207625264E-002
 -0.524262905454688      -0.174190139118822      -0.654195472206275     
 -0.147813865802237       0.614183556873322       0.276043800151335     
   1.32743722722789      -9.106576815028010E-002 -8.339465717990839E-002
  0.413700766710966       0.745686921431703       -1.11190130548148     
   2.19234246763382        1.01049450846904       -1.02718922016072     
 -0.480239638726984      -0.854838146727329      -0.489053301421388     
  -1.77975081876239       0.294059366762066        1.56810886279134     
 -0.120300286254733      -0.285822693296653       0.990251366836002     
  -3.04511107689324        2.05418058590790       -1.30476440978620     
   1.82710264849734       0.125867852260545        3.34476922520805     
   1.66753291694973       -1.18661115942155       0.118704310444026     
 -0.152272206782484      -0.473140608878813       0.277942875773156     
  0.697598507330132      -0.110608254151251       -1.08235740361128     
  0.732607740333939       -1.20477927489577       0.167642058077686     
   1.20163430372225        1.76098218838522        2.08535614312016     
 -0.591090921102891       0.116487301868750      -0.981176978303671     
 -0.219117720525726       0.709843293893964       0.284568038391140     
  -1.80976583791091       0.604804603608794       3.063254941872023E-002
 -0.726370212109047       0.235689166184849       0.528902966532914     
  0.162617604462527      -0.480354194396095        1.73229988920380     
  7.151634087623937E-002  0.496313031663308      -0.150986709294468     
  0.272072218361263       0.776003410934765       0.690842017660429     
 -0.100820770871346       0.853161536086399       -2.81118475123012     
  0.955621293973082       4.716702989069652E-002 -0.850800059288008     
 -0.325014287848103      -0.223204235355295       0.136111296304178     
  -2.01864158942460       0.843941429645284      -0.336810761810358     
   1.06270003976066       0.518056078830481      -6.317820277929254E-002
  0.393187124390267      -0.186098230738698       0.151940641604140     
 -0.961877348212944      -9.183241014962450E-002  0.483637131007922     
  8.586646031087454E-002  0.410229948978856      -0.645718782853807     
 -0.116038106221037       -1.34560642823484      -0.845593343486610     
  0.781736192204740       -2.89850773318429      -1.673532498077076E-002
  0.652463584924083      -0.511412273357814       2.021404910008866E-002
 -0.144381474033655       -1.80256897554525       0.353096543220477     
 -0.427291911693848       0.217755465251231      -0.853830176502854     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.97365539183326       -3.81520712058059       -22.8263785227833     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.91074904834959       -13.0285883093583       -19.2281656097463     
**************************************************
     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
--------------------------------------------------
  2.592323386780262E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93025089799798       4.045436285554464E-002  0.227740292312272     
 -1.126226581578604E-011   7.84245424883332       5.840151609223856E-002
  2.815024084962093E-012 -1.119636976528576E-012   7.92931775186549     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.35306098743638        5.02584184460342        3.48615165866731     
   1.48130350576265        5.02240931337075        7.48950484808484     
   5.46844907210382        1.02747894800571        3.65175363691236     
   1.74792724834453        1.00923218669293        7.57782983557234     
   1.56080974267114        1.00950868374456        3.52762910448072     
   5.70004434486629       0.902600438980465        7.63532046306929     
   1.39971304117023        5.01533903596153        3.30099778221819     
   5.22821836854243        4.92378134839902        7.61783297157322     
   3.49926427539207        2.96959466507315        1.60735802576089     
   7.39818992237598        2.90708843173757        5.45960681807132     
   7.40682167545901        3.01933628909684        1.56363956970105     
   3.40795674968496        2.99194861703669        5.59930522564418     
   3.56428667444681        6.90248370545906        1.60682112557243     
   7.38045262873016        6.95289064460893        5.61209759966764     
   7.57514477564373        6.94096974149429        1.75600444355597     
   3.36497663757348        6.77862388579528        5.57801266706289     
   3.74126832033610        2.50888440991863        3.53775922986335     
   7.82997438341309        2.58904903934037        7.61723981223216     
   6.99266372108033        3.27715179725057        3.58382807991861     
   3.50688084254098        3.08272954977145        7.49624975498554     
   5.54402036149056        3.11744165808645        1.37955905359415     
   1.51418679539577        3.18356017171831        5.43314759430022     
   1.46828860081862        2.99174420267625        1.87256623351947     
   5.39402620550989        2.39353688535562        5.77114677271292     
   7.13053924029694        6.25881502511811        3.79972025248007     
   3.29747203577913        6.53437942061864        7.67517238408340     
   3.51514551006946        7.08635014281589        3.47888806018438     
   7.63443132589450        7.24492485237292        7.54268184622705     
   1.50135428082277        6.97822144696422        1.81225676393510     
   5.34100592308974        7.19344741155417        5.59398530588127     
   5.72492387302361        6.73869744137259        1.59546883443910     
   1.35815785597885        6.59208589859123        5.14238029236318     
   7.83629462504146        4.92073274599211        1.37311417401594     
   3.81270921104803        4.79617613710380        5.65988540205464     
   7.50813774998094        1.15715395758463        1.93720707814894     
   3.16606225354582       0.822248138922361        5.68530691046960     
   3.66272114863141        1.02597847853703        1.19769272478891     
   7.68957441055799        1.11921889673580        5.11391897205227     
   7.16633345577451        4.80139539267159        5.79330199076553     
   3.43426644103429        4.88546612106399        1.87690376136339     
==================================================
     Total energy (eV)
--------------------------------------------------
  -274.847255922523     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.09071627308712       -1.14876522226233       0.720689844553375     
 -9.878571854839807E-002 -0.941732545792999       -1.53906968104361     
  0.611705067755722      -0.522648373093650       2.477207426801219E-002
 -0.758834430851198       2.869335040008798E-002  9.934459985911796E-002
   1.29014597567080       8.971982764236892E-002 -0.655074343053909     
 -0.373665026137546       0.502766872812737      -0.173511476447775     
 -0.383701990683986      -0.880611233770621       0.782640745292878     
   1.20765812218637      -5.113420200689097E-002 -0.394267898773052     
 -0.266203360795579      -0.719538973880716      -0.330512863321057     
 -0.508733266312448        2.42993517421443        2.40976494728677     
   2.32092774479264      -0.259868568834121        1.29957069956748     
   1.24822529673960       -3.72187525388437       -1.65351505354292     
 -0.294933465476322       7.148774335189609E-002  0.472037748255413     
 -0.478792367889026       -2.07219321824456      -0.439395506693995     
 -0.897378984739038      -0.440257860120537      -0.556479648652496     
  0.557073202232027       0.592882428935516      -0.573534445849424     
  -1.24787258248831        1.54133017315961       0.331628726069280     
 -0.864756011905400       0.607275242677334      -0.205847688310699     
  0.341356375750309      -0.282097241186336      -0.818539580576855     
 -0.891021102158852       0.405362785475990        1.42065096391474     
  -1.06138293878103       0.102426413276521      -0.424411607883715     
 -4.727226314380450E-002  0.308200791447111      -0.747168873314451     
  0.733351278665343      -0.790233851295328      -0.402920734550965     
  0.455125095861228        1.22153356778180      -0.453136948515724     
   2.22112061032492        2.75685290501480       -1.50195226675442     
  0.384064972241971       0.655777944530068       -1.32344580464104     
  0.504383628733134      -0.157036666259817        1.40627823712288     
  0.542855917411131       9.860844278348518E-002  0.967684184719423     
   1.57790857782395       0.462777723102937      -0.235698662833675     
  0.715541968164546      -0.351400971339388       0.831145613031041     
  -2.89114874820703      -2.428746097416514E-002 -0.774945685263150     
   1.03632305106312       6.903094434531337E-002  0.734742870022947     
  -1.62667661371282       0.779022254542307       0.690626561002766     
 -0.113810081573487        2.15324300885391       -1.30051166294723     
 -0.559580156281075       -1.60339299025058       0.410856258221783     
 -0.537904421380517        1.02899932177388      -0.185236853798123     
  0.235824838084645      -0.192122118427695       0.483650429470645     
 -0.779876150188118       -2.59344603790499       0.624473641949205     
 -0.342632441068132       0.795971163328814        1.17683225841049     
  0.135592766988154       4.798356617125920E-002 -0.195442719149861     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   2.72788442917098        5.57873976142219       -14.0206283814964     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.70617125502359       -1.60088338382139       -11.7137563009229     
**************************************************
     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
--------------------------------------------------
  2.592323386780262E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.92960606022553       2.835564966659638E-002  0.243395662926880     
 -1.127260599744077E-011   7.85141480905770       6.185129806663476E-002
  2.819944244878186E-012 -1.115269788666593E-012   7.93211239338016     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.37085782913884        5.04219148890255        3.49567721503172     
   1.47410998965477        5.00653555824861        7.49480657266297     
   5.45851046914986        1.03142240207551        3.67313091711423     
   1.77452466348856        1.03137029223511        7.58758874901366     
   1.57924085867911       0.983605063263700        3.51677907146721     
   5.70920299431233       0.878690342376911        7.64051419418028     
   1.38144581367321        4.99005571044847        3.30168459016597     
   5.25702905867225        4.92167272182989        7.61192835514075     
   3.48149690830120        2.94737455754474        1.61354824961322     
   7.41349517709909        2.90268352228882        5.50254440067459     
   7.40127226348473        3.00309154939312        1.57212547727517     
   3.40085787620070        2.99875134210643        5.62872830971504     
   3.56215649132878        6.89282253504594        1.64252512840974     
   7.39960542021021        6.97732781046708        5.63048383862661     
   7.56495168480198        6.95070411913351        1.77427224974259     
   3.38618332727213        6.78302528129746        5.59165124322374     
   3.76043389127498        2.49497754581991        3.61647133633548     
   7.80352750661983        2.59201059524684        7.63955065680732     
   6.96137032836869        3.28724097517848        3.65246909616471     
   3.48824830703855        3.12797395220688        7.51877882076278     
   5.56449913219970        3.13792429017732        1.44859408501257     
   1.52802361426626        3.16860128676944        5.42268036370489     
   1.48250282230455        2.98160518424445        1.84677455612097     
   5.46815628637373        2.40183959578711        5.69816075784597     
   7.12035219477706        6.27528888125696        3.83281696614702     
   3.30216704520182        6.51258625506723        7.68673897069008     
   3.58072151662267        7.02668845621391        3.51195004358573     
   7.64035079891722        7.23951189842883        7.55272134701174     
   1.56373447479217        7.00743272209497        1.86240768716443     
   5.36978098500334        7.18679325705922        5.65735980288851     
   5.70096024083363        6.75118726223980        1.62021736929828     
   1.35956197018724        6.60499184621126        5.17172948417105     
   7.82193257126910        4.93953819641703        1.37600783732418     
   3.85054732272453        4.82053148642403        5.61650909433765     
   7.57532651338424        1.17127855721924        1.90923476328888     
   3.13869493214572       0.872253369363758        5.67433252814179     
   3.66855390886136        1.02306165148960        1.22716673750062     
   7.68417243354538        1.03485191127920        5.19741943164254     
   7.17496170636426        4.80236011102350        5.80182382065097     
   3.42655079345292        4.82828692021755        1.93426869885625     
==================================================
     Total energy (eV)
--------------------------------------------------
  -275.156572662159     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.39687619511740       -1.29643468565805       0.606473623972666     
  7.957608806224413E-002 -0.644987018061748       -1.49827941822200     
  0.787457410163919      -0.797580329245970      -7.498506341371913E-002
 -0.951725473871794      -0.240547949588709       0.187840803094685     
   1.02832923531209       0.133049783922459      -0.290235369587910     
 -0.471321024150037       0.501610388379920      -0.244618093864844     
 -0.394145565782155      -0.493321664751173       0.821066993867853     
   1.01784841048505       0.135480866320482      -0.233952220656992     
  0.183790118713657      -0.483748057331486       0.343153750398460     
 -0.635876820854277        1.74502568569090        1.93898711349941     
   2.65288655385154       0.345701704446871        1.54678586688400     
   1.67431158026339       -3.40964287527111       -2.37844873100537     
 -0.120307601025125      -0.134423055818081      -0.145440073907376     
 -0.529568201018745       -2.62778984400247       9.605117619725985E-002
  0.133702872501893      -0.452093461171931      -0.593761243870885     
  0.415325371323704       0.931913475231347      -0.469465504324920     
  -1.71106459449777        1.70793902141551      -0.533859809906526     
 -0.657619270781937       0.479584044191360      -0.517548224275400     
  0.910491583548752      -0.638631125467417       -1.15619216570470     
 -0.653450525241641       0.312087253857523        1.56640216704458     
  -1.50267086436635       4.156592923620656E-002 -0.600045238116195     
 -0.188305686909037       0.450337475319839      -0.573456447366747     
  0.493416431860969      -0.662517934650313      -0.310745458110946     
 -0.223555992306663       0.986255629841603       0.595332124761044     
   2.44760812868084        3.02898172666726       -1.36011097998877     
  0.298983155176427       0.688665040825104       -1.20067373593733     
  0.417314893504424       0.130119866655364        1.73205209176362     
  0.439141816756634      -5.370728296304327E-002  0.786584856620235     
  0.650622423098764       0.244917301506808      -0.290366435282828     
  0.351427906369577      -0.165146065978351       0.769351938366897     
  -2.77922688508127       3.492035290016239E-002 -0.865379842856052     
   1.37068195912866      -0.103236254722313       0.484162550915246     
  -1.70825792765819       0.442810198494999       0.938418672329830     
 -0.294533880941131        1.59831734063084      -0.945051759946325     
 -0.869533117339027       -1.91323321948586       0.535044941993580     
 -0.182352675741816       0.303248111065862      -6.319741989139771E-002
  0.258354864521661      -0.480217133678727       0.417595422323910     
 -0.355029622077106      -0.857830013797306       5.846684023295994E-002
 -0.162037709939769       0.470040455504955        1.26229442120749     
  0.177606278757612       0.742638640149003      -0.334505844114974     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   7.35986866533222       -10.9292420271176       -16.0375453203705     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.50197166191882       -1.86366735156331       -12.5902952418966     
**************************************************
     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
--------------------------------------------------
  2.611569041113401E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.77326708153997      -8.273003796047504E-002 -4.518111864401195E-002
 -1.149647465562382E-011   7.84875373769406      -0.169554168259149     
  2.951195207585065E-012 -1.506163671153895E-012   7.89875410040997     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.70613639389158        4.60492884222717        3.59422247736495     
   1.84008285041393        4.58311619749531        7.46131759890535     
   5.78002417964192       0.678439338546429        3.74426788844629     
   1.91252428644092       0.737198179205127        7.76258005728785     
   1.87264446398287       0.800260062068310        3.81537306947306     
   5.94385983533031       0.811380497430853        7.49028892621754     
   2.03650451720042        4.77241357794214        3.42915067625655     
   5.69171896630011        4.49595210415136        7.35527957318654     
   3.99453576539972        2.64573668849850        1.56174679197931     
   7.73142149453543        2.62609578031416        5.63598539714547     
  2.231306685355421E-002   2.61910500384043        1.80256896598881     
   3.83809075247898        2.68383310922788        5.54521113451627     
   3.82318039464178        6.49725979278668        1.56688138637064     
   7.69294348929742        6.55572927398372        5.38938627079073     
   7.59934178178774        6.57048232051853        1.47247702388084     
   3.77369271214652        6.74339640968390        5.53506064975582     
   3.60360670084783        2.84739054203012        3.47338117603976     
   7.30142520182653        2.62002255840971        7.55838984878312     
  0.135252797779887        2.85478481986317        3.61802072796992     
   4.02532200420098        2.21061648283974        7.50133293728079     
   5.87126368490333        2.18143191689830        1.76465207096605     
   1.91814315750669        2.39455194781572        5.74077113440168     
   1.76903009245729        2.73660079309662        1.56208413609758     
   5.74727925024481        2.65405656704196        5.43295975878948     
   7.34000506801500        6.38111196361639        3.51264129383695     
   3.49823651734774        6.70305269751238        7.36609943629092     
   4.28830474170051        6.36193774117525        3.46295764500642     
  0.260187676286392        6.50714764031014        7.40801167172755     
   1.85184329539075        6.14917490220737        1.52005853604100     
   5.68406969658037        6.47710803117417        5.82376581806325     
   5.75056053900192        6.83853784352094        1.17572436385242     
   1.83256084320280        6.59458969778095        5.38546869736355     
   7.24646157399157        4.26977825236489        1.45921375207348     
   3.51835427107947        4.61182721040957        5.52840474020337     
  0.247820512373786       0.705869059811252        1.50821351157577     
   3.98279441907482       0.663349083110561        5.18971863425733     
   3.51972594076555       0.629786314028905        1.98906553328901     
   7.34260289978472       0.693086901390564        5.57482816857804     
  0.160979481790792        4.60949681976644        5.46396003218779     
   3.75823141828024        4.57885122223806        1.29664330026229     
==================================================
     Total energy (eV)
--------------------------------------------------
  -274.934785377794     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.782987267661645       -1.35372186496702       7.737192978379544E-002
 -5.476138102752251E-002  0.429936721095240      -3.152503685312747E-002
 -9.961047731985555E-002 -0.363622189574424       -1.33613579393374     
  0.506062511237162      -0.467522838323684      -0.414693359127100     
  0.111609093170473       1.754845893057596E-002 -0.684199173381583     
  -1.08312386473414       -1.89563025896203       0.582217586671497     
 -0.648093859364638      -0.751327640496276       0.974391922615689     
  0.145896540926889       0.753925143066031       0.379274022234194     
  -1.84336396571784       -1.61174854631577       0.977628829901335     
 -0.153147569535500       0.140161952610256      -0.942146619626980     
  -4.14916135144949      -7.364393596404904E-002  -2.43172492058652     
 -0.754230906146031      -0.959990174085342      -0.543791388632932     
  0.438844175379432        2.20583729828206       -1.42966625336793     
 -0.946522743457671      -0.695241786921400        2.16520389302847     
   1.26515086860724       -1.92668339283187      -0.549958737665873     
  0.752717000861646       -2.97985478135124       -1.55745328466751     
  0.598023793765445       0.272293223735780       0.623330870265605     
   1.94880045962730       0.472591325497133      -0.385519838293865     
  0.237096206203338      -0.635504519557493        1.70451265235902     
 -0.356805923520646       0.980846637360792       0.623382715903703     
  -1.06607087779596      -0.404099920788694       0.466871843609372     
 -0.349549867230315      -0.137948956016358       0.584695017219702     
   4.23027067891915       0.866886788015352       -1.26252713335824     
  0.144481518943696        1.04412901987777      -0.508649815002018     
  0.637572657495325       0.849785784514866       -1.25248732793415     
 -0.113184231153546       0.235818033550105        2.20124515443121     
  -1.48116621229506       0.573435089893357      -3.036872636277010E-002
 -0.776400725906014       0.534946176653586       0.385978026997619     
 -0.982311358984596       0.964696832589144       0.920433377975948     
  0.996846587715114      -0.273416296061626      -0.245593280170099     
 -0.223923579567328      -0.415699552693806       0.336821819746950     
  0.150988486595882        1.10444452849559       -1.44304152205085     
  6.764233204296273E-002   3.42168747559427       0.501887731859091     
  0.667992526333845       0.758961302480611       0.506919901658238     
 -0.250825084095616      -0.629206190063413        1.08516106287035     
 -0.689286822462110        1.04935628083991       0.755917264382252     
  0.213843265534143      -0.192642255882982      -0.460382424587635     
   1.52699955888107      -0.657907705149521      -0.446926539284914     
 -0.432647895942888       0.403335335893415       0.293560298483786     
   1.02910086283700      -0.655927184406784      -0.187932484374134     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   63.5943152772201        39.3845448944212        12.6692715138369     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.05904090315011        6.83863761905389       -5.70795715995090     
**************************************************
     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
--------------------------------------------------
  2.611569041113401E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.77245035831977      -7.403197795185648E-002 -3.252240550541858E-002
 -1.150135131866300E-011   7.84881526942434      -0.176957544368403     
  2.948973752852804E-012 -1.495324375621154E-012   7.90421817728316     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.70407123978669        4.59895565770785        3.61279432534249     
   1.86972073871781        4.57128625751455        7.46012026550271     
   5.77668654068548       0.665910473695242        3.72674983248703     
   1.91448506624962       0.735897847964509        7.77022652975491     
   1.86479497725522       0.785666603282214        3.84037616227262     
   5.95026165387835       0.816216733420360        7.51047303499739     
   2.04195725629932        4.79359928585643        3.42493761991548     
   5.71329592931094        4.50459662497782        7.35045908124844     
   4.00268912374951        2.62609545405128        1.54684004152549     
   7.72848040351690        2.63939653363283        5.65618954570528     
  5.207999815619099E-002   2.61697131499953        1.78321755572701     
   3.82113130520430        2.67792314026791        5.55321118447841     
   3.83149333806235        6.52937585704568        1.57670317325060     
   7.68094702051510        6.54689699034071        5.40961228968682     
   7.57559558877206        6.56619709825165        1.47175816088759     
   3.76070636448307        6.73669923426917        5.55044369951558     
   3.62579273953978        2.84061279353417        3.56454858806957     
   7.34818569263358        2.63293895718825        7.58176685884266     
  0.188055988463287        2.87443625788164        3.60803985285442     
   3.94570319701336        2.24958161260666        7.46665150250905     
   5.90929483156514        2.20665635051457        1.80782995089079     
   1.89743658018186        2.40643917479598        5.80920950516360     
   1.79842943232944        2.70544538432799        1.54462762371111     
   5.71486328820329        2.67896984915036        5.38859514741358     
   7.32490670444778        6.37540444444426        3.51399372490859     
   3.46924769341324        6.63119230513527        7.39160620684121     
   4.30004081038838        6.35694877146182        3.54421461599288     
  0.200961854119963        6.44557765492276        7.41592158016084     
   1.81798224785925        6.12711588582067        1.53702626736269     
   5.66664080478666        6.48191329003387        5.80339161971818     
   5.71638403568439        6.83888286158565        1.20066396766429     
   1.82026733833007        6.63773925473022        5.34938154546668     
   7.14682669189113        4.27822047206952        1.46860382107138     
   3.56215875325515        4.59948494540691        5.56446284777139     
  0.250255966308389       0.699456725184742        1.48030736498020     
   3.98773779803369       0.676831200815736        5.23769717113726     
   3.54219876902072       0.642671959698992        2.01468522149168     
   7.32500774253993       0.670170017612227        5.55828441896558     
  0.163743310268460        4.64796895176414        5.52007302218295     
   3.81383716038957        4.53949227160475        1.26358097498653     
==================================================
     Total energy (eV)
--------------------------------------------------
  -275.260382884921     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.774077394221165       -1.44661568786281      -7.739701597074108E-002
 -0.184624652810842       0.397429278654540       0.112490635691541     
 -0.231458516959102      -0.325712088636111      -0.992822998035325     
  0.497963718325737      -0.558667411473702      -0.508772395048498     
  9.029528786020609E-002  0.254785734763346      -0.648240349159180     
  -1.09066750937639       -1.43978549619990       0.462958591366381     
 -0.448001802872566      -0.911813554534915        1.03282302021581     
  9.497440601317642E-002  0.699947502799368       0.349675700006016     
  -1.59244347897346       -1.06253305485501        1.80963750917389     
 -0.396669496582673       0.190534109162665       -1.43638643825536     
  -4.48252242337861       0.714685431476209       -2.04361554160467     
 -0.666238040610738      -0.750251385594519      -0.617596690522942     
 -0.444020166528345       0.716504026092113      -0.953657131895583     
  -1.20182460282844      -0.390307686872001        1.84442156577942     
   1.26960737968535       -1.98573578686821      -0.287459527832135     
   1.01340202308203       -2.99324102585391       -1.22622993296279     
  0.295845420912459       0.194381716944170      -0.375741626385043     
   1.39441946485424       0.165503630157779      -0.430335525040882     
  0.283068942342447      -0.614249914521859        1.63230457015555     
  0.296766870897194       0.504758180818116       0.984826580168622     
  -1.92618535589690      -0.557638273790763       0.171315094081363     
 -0.233686472440112      -0.270160142477219       0.320613607138762     
   4.35280383286897       0.894795845419833       -1.16295500285442     
  0.780071896404731       0.884807121468172      -0.137112165944326     
  0.816472060535984       0.905874057326143      -0.940130873640276     
 -5.513681288154821E-002  0.614518057027759        1.62847291892837     
  -1.74552438822825       0.899683342531737      -0.574062100815018     
 -0.596609717740843       0.706241774581131       0.122251086889186     
  -1.14463398847693        1.02847738500888       0.651251246638920     
  0.906409851847434      -0.283698685749218       1.398628622895255E-002
  0.678488470952320      -0.175704916639344       9.389598423676788E-002
  0.432444181272812       0.985104393488053       -1.24197142334548     
  0.705280863026885        2.83204219322435       0.623054707377385     
  0.349289406363569       0.829820365091804       0.484161313102487     
 -0.374788621685181      -0.653520856473724        1.18087814010713     
 -0.697848102629913       0.804648951177250       0.653754595099899     
  0.228640643251214      -5.519758121052500E-002 -0.541430973414218     
   1.51864565827342       0.110507421967436      -0.180893641881662     
 -0.409240487475343      -0.647414452247285       5.241991702382655E-002
   1.14446284572400      -0.212173530243477       0.148450990135231     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   59.8826071537795        17.0152756407173        11.6943719602044     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.61146166606032        7.00137333562592       -6.59939397825059     
**************************************************
     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
--------------------------------------------------
  2.611569041113401E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.78656087151534      -4.651395780693174E-002 -9.455593894250956E-003
 -1.150728844334304E-011   7.85667948679613      -0.202357691379246     
  2.966001272446094E-012 -1.510269915687855E-012   7.92119866947488     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.72187920618592        4.56034168049050        3.65353773298113     
   1.98060843515614        4.53106029458030        7.45636703062483     
   5.77757470767379       0.609490421632241        3.62976841779041     
   1.93789088711648       0.723830528806448        7.77281506646545     
   1.84839387615938       0.747124823731088        3.89698813710771     
   5.95533738421227       0.809242053043303        7.56828475563146     
   2.06351433235732        4.84163189384366        3.43246851632633     
   5.80678905145754        4.55692638708175        7.33382892219311     
   4.00110762691857        2.53685918490285        1.51813121872842     
   7.72944077651972        2.68490125719359        5.66125132824330     
  8.393910362168563E-002   2.62913214000031        1.68043137749219     
   3.76058193412540        2.64497395505038        5.56735924176746     
   3.84537020856431        6.66675400145371        1.57105018406000     
   7.63611626168976        6.50767616367256        5.48943445080503     
   7.53299403717832        6.50194343992892        1.43552654062171     
   3.74407134086568        6.66042848320398        5.57450646740011     
   3.69876744456700        2.84933249220884        3.74175210507312     
   7.63914381296935        2.69111910207497        7.62860985590408     
  0.408679311128507        2.86682655798092        3.71225109103127     
   3.75879838785619        2.41260284235630        7.48042539402806     
   5.89976715825835        2.26088534729327        1.93808417470763     
   1.78050083622725        2.43183094643304        6.04254230093991     
   2.18356567862462        2.71425840051632        1.41716744608506     
   5.76205946656032        2.83877340252423        5.21233317127799     
   7.38528906080008        6.46574910153538        3.40785283321960     
   3.42063733493520        6.47480071177562        7.58925964080094     
   4.13336293635333        6.45416148740744        3.69922561664065     
   7.71666867688189        6.29323950863758        7.49243486760968     
   1.67285763050664        6.17827854083889        1.66028350306242     
   5.71296136328568        6.47170285146204        5.73373956350401     
   5.63660592202374        6.86021170297571        1.25056109491679     
   1.81909495066601        6.86674554297048        5.11860540000126     
   6.95181567527900        4.60917448407592        1.54993293172636     
   3.75164229733905        4.65096282416028        5.74629288516954     
  0.181593845232926       0.631584163720479        1.52836477682810     
   3.95888356280500       0.757342990361153        5.48403923862354     
   3.64809763537769       0.652525933531138        2.03706074449654     
   7.44138064998106       0.628731296139314        5.47580994220339     
  0.136604148821464        4.69627126064286        5.69489262621485     
   4.13473373376959        4.47817084921748        1.17883123488633     
==================================================
     Total energy (eV)
--------------------------------------------------
  -274.771764024605     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.141786922704844       0.324989154612478      -0.880424803860944     
 -0.236774327041882       9.463117865425222E-002   1.04092765727648     
 -0.110584058981147      -0.219142919024978       0.723302988622116     
 -0.157714738091594      -0.562849600770808      -0.157799265347581     
 -0.189724136365270        1.04011357277040       -1.35584162393079     
 -0.357766535166616      -0.574576888434295      -0.174662978931679     
 -0.286084517046343       -1.11656460911289        1.08510135593067     
 -0.377895895605014       0.233207484491231       0.387512716056000     
  0.388264726903796        1.68296359014864        1.64395318859617     
 -0.359271753556508      -0.719016953951775       -1.71948280558999     
  -1.19387667863995        1.16208600505333       0.769346140582444     
  0.491476515401683        1.00763307254104       0.695169173546944     
  -2.86930328911722       -2.85729637274569      -0.247076454879662     
  0.449849997945968        1.30506345517605      -0.847459069598878     
   1.11530725895766       -1.32810200448191        1.77225170062343     
  0.826890569710553      -0.763645213068159       0.498314772791764     
 -0.571985603181238       0.147468980948352       -2.46491187687518     
 -0.848358932203742      -0.316627260692458       0.326096385870055     
 -0.508891218626153      -0.441270175989132      -0.951811058530460     
   1.98390326948128      -0.488299010278666        1.01175299085570     
 -7.721464471796385E-002  0.238360451201047      -0.765973014629776     
   1.25712350637611      -2.760978816112518E-002  -1.15645461547531     
  -3.13199444533726       0.560355285900720       0.311009553383010     
  0.350309414628038      -0.646440080840399        1.51748389601002     
  0.150844071235016       0.371198333223177        1.03351367476800     
  0.282673919148855        1.57145916655239      -0.602464442228507     
 -0.394228826958700      -1.911425034118700E-002  -2.38729127974691     
  0.476750390984809       0.868077310812294       -1.17487849762838     
  0.490030889904464       0.778085524899342      -0.541531522212497     
 -0.587214558320190       3.916360193396897E-002  0.635831822645521     
   1.90208308577455       0.941006271619611      -0.630856116159686     
  0.274617057474731       -1.26190115054786        1.40322822990953     
   1.99372596175439      -0.336482535543507       0.191261736412867     
 -0.561276353691560       6.081711173642002E-002 -0.211849308935840     
  0.222518775482275       0.473019357395223       0.348633931110900     
  0.142606986601831       -1.22168254276572      -0.153149342402315     
 -0.450946029564303      -0.432555016493068       1.256937413712244E-002
  0.317978460682719       0.603590329146928       0.643277844991633     
  0.230318274505286       -1.09316361106628      -0.586743197276987     
 -0.216137509210221       0.928030403674723       0.963871418715998     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   25.4743182148210        21.7158268485063        16.3011113336545     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.316724506453985       -3.67169988834260       -6.25138220256935     
**************************************************
     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
--------------------------------------------------
  2.611569041113401E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.79195223508455      -3.873848264296035E-002 -9.415698233808563E-003
 -1.148733521649588E-011   7.85850436863257      -0.206749820312028     
  2.982166642045831E-012 -1.493018057902888E-012   7.92547763468173     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.72876421483063        4.54914467416624        3.65382626151877     
   2.00992417387195        4.52237189779607        7.46262421046172     
   5.77736779556333       0.593781986472906        3.59948269931359     
   1.94868820750542       0.720012250662304        7.76839024536612     
   1.84443352730437       0.744688904933409        3.90201130627485     
   5.95520880548584       0.804525346642761        7.57855495596975     
   2.06795282115333        4.84828251553583        3.44206774129045     
   5.83325017649450        4.57192525065952        7.33170413558738     
   4.00115617318207        2.51664891343305        1.52049832258109     
   7.72710203416099        2.69427197589573        5.64412206402174     
  8.031348299295554E-002   2.63922613359690        1.65572831650096     
   3.74778018316193        2.63601809999126        5.57356114688634     
   3.83803518653186        6.69067969839960        1.56333590138751     
   7.62704889638043        6.50362842403746        5.50611550937009     
   7.52860255455946        6.47633773823817        1.42987940321174     
   3.74437873828338        6.63021795356352        5.58430822098945     
   3.69704699028763        2.85404944896938        3.70301529087013     
   7.70582998319197        2.70272832116594        7.64394932189580     
  0.466411270281009        2.85375215571035        3.73020847498631     
   3.76619619240327        2.43618516459327        7.53041531676128     
   5.88782612852552        2.27503122920969        1.94447069572986     
   1.77744364163770        2.43843909383621        6.07313498184099     
   2.22724962067723        2.74235360099676        1.38415656451130     
   5.80623503815331        2.87407340506398        5.19837540153895     
   7.41512139744840        6.51496741248858        3.39182597844310     
   3.41793449141690        6.47840433839612        7.63616129950271     
   4.05103852274041        6.49539572703834        3.67455467258930     
   7.65803193358157        6.30437377394804        7.50254002071445     
   1.65383258254533        6.22177771236397        1.68365281959083     
   5.73311498558897        6.47160160792016        5.72392176756851     
   5.65265469944558        6.88243311077560        1.24922575633633     
   1.82882473387077        6.90167485224875        5.07682425370049     
   6.96209921843400        4.71148623075300        1.57864464242044     
   3.78698888870906        4.67744933312417        5.79640746117613     
  0.160340232640608       0.620304268117317        1.56606713882004     
   3.95074442300610       0.742286200189585        5.55304593779634     
   3.66317123141568       0.657630864572253        2.03607312451079     
   7.49992013997161       0.641791899207902        5.46219140356595     
  0.129924438513287        4.66024924137610        5.72154286293332     
   4.22213460938049        4.48712099418251        1.18542863655114     
==================================================
     Total energy (eV)
--------------------------------------------------
  -274.007569470468     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.121858577536083       0.718809754319079       -1.05702939077844     
 -0.282528886716748       5.352348387382504E-002   1.07734268519262     
  3.420310414775384E-002 -0.159287421685947       0.973320131555009     
 -0.342172670411175      -0.460441731674555      -7.854428407094836E-002
 -0.167863738947351        1.23256180148098       -1.67909413570934     
 -0.227254873755051      -0.479451771015857      -0.241603760815779     
 -0.297601234786353       -1.00126700259872       0.929897395889636     
 -0.506786067152342      -1.930398451671873E-002  0.435246309157189     
   1.19147472238532        2.45197288457278        1.99145977831929     
  0.163188981634650       -1.11033396807887       -1.09797794326615     
 -0.806224745652875       0.559962231577904        1.31728023416322     
  0.750981601861594        1.10728442970998       0.360938577758877     
  -2.22686612795349       -3.44479155261569       3.293579493175176E-002
   1.28215218534200        1.37301091930504       -1.30673629704039     
   1.53004874959388       0.374328854338055        2.22862875772855     
  0.692643777551408       0.157976704085350       0.249821703052159     
 -0.406464390422797       6.386298556043023E-002  -1.13559656186098     
  -1.22994202477645      -0.272020501238132       7.295774709226564E-002
 -0.780774158503757      -0.242421412496348       -1.25037037643958     
   2.05928079783307      -0.589562512810660      -0.505436715567221     
  0.514308077644674       0.312235954980509      -0.771509420832151     
   1.48247439248526       1.424142139446433E-002  -1.35156950778112     
  -4.38426067766727       0.676730742245540       0.506347967950597     
 -0.319505420525895       -1.00617753739936        1.58225512080789     
 -6.468033785520651E-002  0.182074147669674        1.24896354145993     
  0.207463833627523        1.51262847658914       -1.34352082417348     
  9.689670384623991E-002 -0.246450753092056       -1.87759023569496     
  0.787549252323941       0.849030814438251       -1.41614210708274     
  0.817371932813515       0.445389808896856      -0.690299302799921     
  -1.10093252069433       5.666497189369003E-002  0.470462809944036     
   1.00920914139796        1.10649892722735      -0.537933102762341     
  3.914119823189326E-002  -2.09577598245060        2.20022530833424     
   1.58278262911780       -2.10558764069655      -2.448194850089569E-002
 -0.615477289062685      -0.673918773496219      -0.512926582518845     
  0.369843656917476       0.935828245542767       8.312423044847786E-002
  0.295844785176835      -0.949215208870138      -0.179816947926090     
 -0.618482904006816      -0.107485165713179       0.106114551675125     
 -0.119655930813808       0.368351824175502       0.711254084954230     
  0.323876013399549      -0.160396145830675      -0.638966517985077     
 -0.615807979985898       0.570833325436296        1.11354520148015     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   33.5002535710878        34.9194899014848        16.3003531385988     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.21835926677131       -4.18578031724542       -4.57721116460218     
**************************************************
     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
--------------------------------------------------
  2.611569041113401E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.79843981452724      -3.016255503573368E-002 -8.307315051409213E-003
 -1.144050427088155E-011   7.86155059502698      -0.209945017413455     
  3.026588315747643E-012 -1.440114323246532E-012   7.93066648713890     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.73340804975952        4.54257123089744        3.65333070258051     
   2.04031800569796        4.51587858272241        7.47450166444859     
   5.77903099524613       0.579354784947223        3.57418749132191     
   1.95801231432822       0.716128154822639        7.76533411403285     
   1.84051930739061       0.745577904422182        3.90098803071891     
   5.95731423023752       0.800744775987824        7.58988450360712     
   2.07348088055575        4.85256624291773        3.45577308106626     
   5.86011950784999        4.58832031357040        7.33213360128002     
   4.00542087350287        2.50371075355727        1.53094504922153     
   7.72679298517235        2.70279182438191        5.62691359688113     
  7.543002560257953E-002   2.65071230862519        1.63525158302457     
   3.73762923202864        2.63133467685221        5.58499025655844     
   3.82746568049553        6.70565057119993        1.55690171603686     
   7.62231312401592        6.50451399629029        5.51955255230412     
   7.52894264665717        6.45289829461538        1.43082764802825     
   3.74797366405229        6.60197810300334        5.59683394882063     
   3.68647619473194        2.86008898968864        3.64200648277117     
   7.75533678342065        2.70494363403174        7.66184768642485     
  0.514950882189835        2.84424967544108        3.73124926957077     
   3.80274020257737        2.44267395296681        7.57724640104470     
   5.88545727036625        2.29817881804413        1.94295122805054     
   1.80084611977515        2.44724524123875        6.08638850586756     
   2.21016672512760        2.78416523596847        1.36062588177803     
   5.85028588887163        2.89378643830226        5.20982117716021     
   7.44765917502251        6.57788580705907        3.39246368403113     
   3.42064569623521        6.51016252372537        7.67098666504003     
   3.97027706642069        6.53989302339821        3.62961517725169     
   7.61659370710740        6.32391002197732        7.49434618128726     
   1.65156171382341        6.27377581581751        1.70063245789254     
   5.74380975350896        6.47466859218495        5.71794622611701     
   5.67507179300645        6.91910959339940        1.24302604308123     
   1.83274791662207        6.90576630462279        5.06728985745431     
   6.99373510689261        4.78175103696515        1.61054316392156     
   3.81119898292548        4.69539051824668        5.84101706963899     
  0.145147976029827       0.618844023892870        1.60248844100962     
   3.94426717396116       0.714549842688426        5.61983237831677     
   3.67062156694497       0.672216862983076        2.03408670326009     
   7.56550498538880       0.667248241058671        5.46060157939813     
  0.125420879123712        4.61674534043763        5.74382306664247     
   4.30095469327635        4.50291022540347        1.21038432444623     
==================================================
     Total energy (eV)
--------------------------------------------------
  -273.680862581721     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.325891990111555       0.801345180505256       -1.08112098734772     
 -0.416577668172470       0.103946373568726        1.06194653333652     
  0.126221616555354      -4.859318439642663E-002   1.09922728747276     
 -0.467754383212521      -0.315460699626974      -3.455070951925310E-002
 -5.404017813217853E-002   1.08275683040449       -1.74608703261337     
 -0.117201970682868      -0.383627567791421      -0.306904501258562     
 -0.375743310634819      -0.885259284700419       0.643409972967935     
 -0.634146415006210      -0.264868466026618       0.482041959978106     
  0.533552850399378        3.21689075863302        2.14200125967195     
   1.22879197634659       -1.54291481336059      -0.749288291035452     
 -0.515095566531673      -6.571512524661423E-002   1.92212451053814     
   1.02506447704299       0.907523465441857       2.562870409099895E-002
  -1.10790454409425       -3.99050703643239       0.111297870062070     
   1.44692177332758        1.54852622948662       -1.61721259504207     
   2.16124617231388        2.85734462121047        2.06467352792619     
  0.598621070241345       0.966047845072767      -0.332554249322785     
 -0.105732441804560      -4.741555471076276E-002  3.143690554107880E-002
  -1.42468033069736      -0.170197260121181      -0.458760428489611     
  -1.12748328229368      -6.390625794904485E-002  -1.18028706394354     
   1.95491454253357      -0.633046249783414       -1.41335776123425     
  0.882930662188601       0.281096900691383      -0.681146043815106     
   1.27001561114013       7.300795418835060E-002  -1.34281822260152     
  -3.76298142969183       0.586334800496093       0.536446114320907     
  -1.18427136251729       -1.05630752790951        1.35704843892258     
 -0.236908723014098      -0.107601469189553        1.34161195424686     
 -1.252218816997418E-002   1.39006783930213       -1.74775355105013     
  0.450427244756046      -0.408724026945633       -1.05121407796251     
   1.15946980418609       0.835508224079710       -1.26432184083019     
   1.05350409151659       0.103594220035753      -0.699774609249320     
 -0.551050751375904      -6.984672769508644E-003  0.106358604658719     
 -9.491525971173427E-002   1.02295526716442      -0.257631166313408     
 -0.687828695074404       -2.42553607909391        2.51016538079987     
  0.958249847866901       -4.10785817821715      -1.834677683489233E-003
 -0.544425519327719      -0.992018287680919      -0.902752866240751     
  0.438481925349482        1.18568274931568      -9.825811775229203E-002
  0.341910544944238      -0.834764943859609      -8.310219965750879E-002
 -0.887377467613827       0.256938155770216       0.262239426447564     
 -0.502503987838314       0.408154636288594       0.736602356135558     
  0.370294331337554       0.444889787480938      -0.511414033817891     
 -0.863093223603889       0.279524861829028        1.13179383360986     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   33.1421629571076        45.3842869649217        7.08543257731530     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.36485968385748       -3.34435381896084       0.105972108576994     
**************************************************
     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
--------------------------------------------------
  2.748606717547239E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.80466127179080      -2.209254303347869E-002 -7.915241987164335E-003
 -1.142425583021565E-011   7.86689612603447      -0.212654649857839     
  3.048875596305083E-012 -1.415202574931599E-012   7.93616424310512     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.73428853457735        4.53809796397392        3.65074218628500     
   2.07145548572723        4.51140663619326        7.48814151563800     
   5.78155995379050       0.565888941448156        3.55325640464357     
   1.96636364575690       0.712361055605649        7.76274808184336     
   1.83502934798343       0.748108893625444        3.89643560615358     
   5.95952697290906       0.794981111075544        7.60030880436307     
   2.07955795441964        4.85399798347687        3.47303380393774     
   5.88755260415571        4.60570885370049        7.33250147718013     
   4.01174591779788        2.49740916295733        1.54842316895689     
   7.73180936049513        2.70788079498499        5.60568176242746     
  6.865027213646134E-002   2.66062260768797        1.61958636391887     
   3.73019436633861        2.62825723833249        5.59836757952898     
   3.81221783155710        6.71257092989601        1.55268234204809     
   7.62013004881968        6.51142248108554        5.52891541301199     
   7.53451313563894        6.43932245093985        1.43531347322404     
   3.75341849411061        6.57793750474381        5.60875060558606     
   3.67242550479863        2.86609455356178        3.57523319991905     
   7.78987530722552        2.70207572787039        7.67181813152440     
  0.544896310171304        2.83681489893198        3.70945034513813     
   3.86817259431394        2.44154496104141        7.61355039243298     
   5.89834070057345        2.32320562741729        1.93369089667847     
   1.84170135584210        2.46058685109336        6.08060920730475     
   2.14012200124814        2.83809949656364        1.34322176924155     
   5.87921466785017        2.89662966381507        5.24495100050842     
   7.47785135175902        6.64287173321769        3.41201288059801     
   3.42705882971466        6.56083302513992        7.67989231800123     
   3.89620558139916        6.57757142603191        3.57151141210154     
   7.58921277600599        6.35926238230287        7.47470092146192     
   1.66401224972607        6.32748579144543        1.70455404028819     
   5.74198922871997        6.47786381011538        5.71264309201557     
   5.69773329765181        6.97489072190308        1.23049597260730     
   1.82831741993364        6.87672367996797        5.09649764455532     
   7.03798570833292        4.78654149690495        1.64052233558118     
   3.82395049249201        4.69395378706506        5.87348771907193     
  0.139470307873593       0.631666685877795        1.63584335558556     
   3.94432777615676       0.679419575988725        5.68164788002831     
   3.66640046209277       0.692403417378683        2.03137840255926     
   7.62601262966252       0.699470723608836        5.46906522139861     
  0.124586350846167        4.58584707752894        5.75748845386775     
   4.36457152997835        4.52091052156663        1.25122932208666     
==================================================
     Total energy (eV)
--------------------------------------------------
  -273.960502362592     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.417254632412052       0.744026571258965      -0.942661891809947     
 -0.632476809700215       0.233393970859490        1.00003833134928     
  0.169680330483863       6.255420132639446E-002   1.13136959882753     
 -0.617819430266371      -0.167534330683599      -1.706777646879598E-002
  3.973534889949781E-002  0.527245972652048       -1.46077290029546     
 -3.378119513275231E-002 -0.335172107841347      -0.391766568099183     
 -0.542184280211461      -0.786136378893721       0.380483672626284     
 -0.704702302889382      -0.405983098416140       0.558030328024360     
 -0.861119183213375        3.90335611819142        2.07917299873957     
   2.03490008133012       -1.86539997746702      -0.541010715061526     
 -0.315333227751871      -0.299402622663980        2.15928026475025     
   1.56791161803523       0.533770413470010      -0.238736688384136     
 -0.267791274702349       -3.80175132628200       0.175839353836664     
   1.91366617185515        1.40813116640922       -1.94699979478006     
   2.62556030897803        4.10414155879834        1.81418243958995     
  0.252612092783919        1.71907293490183      -0.774426665546827     
  0.198842394957492      -1.911955014756058E-002  0.531226751054813     
  -1.46708273275457      -0.132791445416917      -0.913253282865986     
  -1.38523179216203       7.007820807186056E-002 -0.832253675962184     
   1.66991948243463      -0.658399725594303       -1.32345545915743     
  0.841564266556193       0.152693006681378      -0.516312451545492     
  0.580964949869141       0.107895360044402       -1.18972809075182     
  -2.00313777463497       0.271582205185846       0.479332889700371     
  -1.70664914378312      -0.935633821198968        1.01620089784372     
 -0.358608535040581      -0.463174938181926        1.07605646299030     
 -1.232205189014997E-002  0.949271127885748       -1.95312932715748     
  0.777273072664291      -0.559130113938179      -0.193409053139074     
   1.23497078579541       0.807363161082910      -0.597252968854462     
   1.05436670009124      -0.212256149173808      -0.574029128762495     
 -0.574065006377066      -2.617554858940374E-002 -8.285873259960269E-002
 -0.844221421103713       0.683689935935642       1.870976017066478E-002
 -0.659611515401410       -2.05326764284346        2.25497757141972     
  0.596892179736328       -4.65680741469883      -3.658377920539017E-002
 -0.461425526915413       -1.37848503320883       -1.08852413286020     
  0.469364093771609        1.19297399053944      -0.243960706336661     
  0.256749685954417      -0.355440793520482      -0.193692235373659     
 -0.892538465812896       0.247852364796095      -2.562039371855398E-002
 -0.756311604517303      -2.942300220424842E-002  0.781698466232546     
  0.369246324953661        1.34850574091307      -0.497359204692345     
  -1.14282939475197       7.307851304779550E-002   1.11820955481014     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   28.3712880924406        41.4203510240376       -3.08169295389012     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.667443381096742       -1.42732348396044       0.122631277350501     
**************************************************
     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
--------------------------------------------------
  2.748606717547239E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.84478294331298       6.055137937702916E-003 -1.391018361327552E-002
 -1.149953461941541E-011   7.88697451836285      -0.243206024326053     
  3.041952723031171E-012 -1.421099335463740E-012   7.96433672972520     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.74155067867223        4.53555836359915        3.60051189186562     
   2.18504018040090        4.49410194065496        7.55561531016059     
   5.80982853690623       0.515040098632507        3.49326553970381     
   1.99320749320726       0.695570848363820        7.76120933788416     
   1.80852810587859       0.758895331997747        3.85888391654577     
   5.99281549014102       0.763109685773662        7.61911993660622     
   2.09445727931105        4.83105542532294        3.55616942173773     
   5.99242591710922        4.65996071702237        7.33020587312774     
   4.01899862668614        2.57455722871663        1.64088128755087     
   7.81306708269232        2.68766666386117        5.51395484945032     
  2.543428798067061E-002   2.69609595837980        1.58138235916778     
   3.76974753237641        2.60506137598262        5.62702393759623     
   3.75236822966400        6.65118182870894        1.51837154555101     
   7.66235489701752        6.58150898958297        5.50162597313262     
   7.63896310534683        6.48341031702568        1.46970083928198     
   3.78506794239585        6.52378951313334        5.61685469630627     
   3.65123173058436        2.91089360787670        3.49125659370666     
   7.74482662865853        2.65812484221195        7.54576529185017     
  0.441327576952537        2.81577096854818        3.53014959894637     
   4.31235567884955        2.36930738921006        7.63072520788135     
   5.99054298320758        2.41825954020922        1.86100111829781     
   1.94687246464638        2.50746394800775        5.91019493749629     
   1.79412257189566        3.05579902506122        1.35621209760203     
   5.79203408463573        2.82933506268984        5.47732500240759     
   7.58781706330277        6.79137850207831        3.54147512669494     
   3.48045458817691        6.78223519221912        7.45974514074270     
   3.74649307913031        6.64991312823959        3.42704200273724     
   7.73798202665784        6.58541961955351        7.44728692016786     
   1.81089788307566        6.46175064636308        1.59731658891898     
   5.67774306980178        6.46844854267059        5.62828064733228     
   5.70773823914297        7.14978653230848        1.22345990979216     
   1.77537687085458        6.58995112654221        5.47702426876093     
   7.38768831751204        4.40047523158481        1.71982995266292     
   3.82799769678769        4.49122265419056        5.80428966551699     
  0.174382872224222       0.765112730355574        1.72734667480468     
   3.98754597334235       0.586891948368675        5.88891206518726     
   3.51728138249677       0.727023490750874        1.96035390990480     
   7.74778830892378       0.781708916648399        5.58386851862561     
  0.194216132945736        4.67297692629671        5.69799657805689     
   4.42847071834291        4.65725851698722        1.54129622069478     
==================================================
     Total energy (eV)
--------------------------------------------------
  -274.659023491691     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.288258412047775      -1.019982124662825E-002 -2.983303595417650E-002
  -1.08550486516644       0.985782909439909      -0.190661009850597     
 -0.202371199636041       0.922965152646818       0.951175073309450     
 -0.892784207436947       0.287863679304696      -3.937036223367901E-002
  0.109064537032026      -0.707096787688340      -0.543932223871349     
  0.419091578855807      -0.195631337247369      -0.628217737528009     
  -1.20047659764169      -0.606502446302621      -3.341887986472491E-003
 -0.359519135234873      -0.675694157881080       0.871375534466143     
 -0.680821255402271        2.08166749898736      -0.918749063584989     
 -6.135163041254006E-002  0.780018300128482       0.493929189866079     
 -0.748826436590782       -2.99414799079757       0.390731000304539     
   3.46597842068676       -1.69142884538314      -0.361882314750031     
   1.58080255341228      -0.123459555068647       -1.33509693490332     
   1.23750613442509       0.644610917223808      -0.109424517147607     
   1.08828081945451        1.53178783888493       0.430664357152538     
 -0.938006051202392        1.20100792825529       -1.80932185877286     
  7.655622748398440E-002 -0.126077708914757        1.78730619098073     
 -0.679727099340433       6.640840372645598E-002  0.130767292296635     
 -0.655742404201505      -0.220134283929995        1.26671429513796     
  -1.53254165360647        1.20352156578651       0.596822560518187     
  -1.92505018975473       -1.11282849041733       0.631887110528770     
  -1.21584901950047      -0.215779823528109      -3.257352694428391E-002
   3.66249118702195      -0.262395287486521       8.497642715239415E-002
  0.638812082429138      -0.166602992817712      -0.768465230638897     
 -2.394195585435500E-002  -1.11676203475348       -1.02724947551081     
  0.544113858379189       -1.31045815459960        2.29615210523393     
  0.903013600819837      -0.433836382721251        1.42811133326875     
  6.217738077190826E-002  0.149359057157782       0.723689711576486     
 -0.593223554054839      -0.993738320907339       8.451667996523954E-002
   1.55544884427832      -0.386931276456798      -0.219275138472998     
 -8.784564946402108E-002  -1.61739046664466       0.751846153725386     
  0.544312789694271       0.598821854951454      -0.549944091233956     
 -0.551977542141969        5.46355266001149      -0.489128211207323     
 -0.112989044112896        2.21521748545360      -0.535629494192709     
  0.394755767642946       -1.15239402584994      -0.215224048655434     
 -0.358245318296756       0.107279368312771       -1.22715854669658     
 -0.438291307913876      -0.699589483001835      -0.581200967863836     
 -0.475537469948117      -0.746196391960652       3.293174508204491E-002
 -0.588449485483559       -1.21683284800250      -0.584299032272135     
  -1.16758400351299       0.545652788846993      -0.752677749224354     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   14.4793727250345        12.5090966666859       -33.5729969358076     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.63232128200226        13.7750855585002       -13.5924138607872     
**************************************************
     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
--------------------------------------------------
  2.748606717547239E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93903866098220      -3.838236304659805E-003 -3.659944306724030E-002
 -1.121208512512563E-011   7.92150386138397      -0.230958207404724     
  3.303213435941389E-012 -1.628591000081166E-012   7.94891945941677     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.88929340507518        4.50899255873763        3.50234521640674     
   2.24242331065184        4.63905951115804        7.57549771415757     
   5.79489824737870       0.458429554977927        3.56887142075422     
   1.89937543856959       0.620107509205092        7.67042603451113     
   1.84689668729601       0.708743483974764        3.61088727932543     
   6.05110377423229       0.591386262591986        7.55817479392211     
   1.92113201995385        4.55935386173113        3.73702121278907     
   6.16162751189935        4.61437423675703        7.39347684718242     
   3.88610852815137        2.75502967397102        1.72490620456058     
   7.92783066908156        2.57516779813028        5.47582515167777     
   7.81591722894742        2.63350745775797        1.58749845310914     
   4.14463420787067        2.48765597672632        5.63222174716023     
   3.85025945293175        6.57903214341318        1.55510253752326     
  3.042609948734191E-002   6.59819914647807        5.46695863588952     
  1.586454098680325E-002   6.77839510391393        1.53984785467276     
   3.92902491893571        6.59790271488884        5.48690879513484     
   3.77306349688702        2.51360591913476        3.57420338486106     
   7.64127695247916        2.61060752659254        7.63535445095222     
   7.78080430335839        2.53582302612297        3.48035448468808     
   4.07145808114982        3.08317286437872        7.62264505407532     
   5.88720006009520        2.24146046695144        1.84126565348410     
   2.07673306214229        2.28782816595415        5.71915736559234     
   1.69901366159492        2.85683477819799        1.58596964460443     
   5.98765852313906        2.55314631320422        5.28748328855293     
   7.92292825210034        6.68358858603691        3.48290845790683     
   4.29263768209981        6.36180361447535        7.38389399579900     
   3.71608224091182        6.59835098183118        3.38796870889524     
   7.81342098484374        6.83789573554035        7.35422482498524     
   1.95448247401849        6.10655394118261        1.55533130627275     
   5.93689615857272        6.34657690501672        5.34118470614295     
   6.02117150886194        6.52326503346197        1.65297002351508     
   1.90744791174754        6.60852791678586        5.70796455718582     
   7.49760853627666        4.39287238566051        1.38274012859869     
   3.90244579546683        4.52773514748749        5.47366269702673     
  0.331985662446687       0.726235981784642        1.69445664043824     
   4.00783934432899       0.550171568942079        5.67700315954226     
   3.63368500767280       0.564350390629335        1.63863178631469     
   7.73019776056118       0.663686046517979        5.54632955394817     
   7.82688145926512        4.57405101102789        5.30138862943863     
   4.03667710212091        4.71459749361604        1.82096165410359     
==================================================
     Total energy (eV)
--------------------------------------------------
  -274.505415509866     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.210636150828844       0.381752967563248       0.298594146917036     
 -0.411117946428912      -0.381100513923303      -0.607089528220824     
  0.292919967112671       0.204283997151299       0.615250563847337     
  0.214598132455404       0.519669060312256      -0.525520677333218     
  0.509480116269268       9.922519229276592E-003  0.647307541542893     
 -0.678556743220474       6.172326285537435E-003  9.257455659130011E-002
  0.373342490323465       0.109797854941376      -0.340708074793045     
 -0.987366004624154       0.578728006515345      -0.485598204970204     
  0.563550991742268       -1.73240577775314       -2.05360716395141     
  0.530753797092813       0.153947306569512        1.00598681498320     
 -0.981462027113289      -0.840352830359057      -0.219451236428262     
  -3.11996865473313        2.74288002422081       0.107565289693345     
   1.64364169141836      -0.401253527112332       -2.04063055632528     
  -2.17608927124910       0.200405659216005      -0.719688561432295     
 -0.502533527900234       -3.27715384522244      -0.555551027312833     
   1.09190291525504       -2.25351706835096      -0.396076108684770     
 -0.268958602736483      -0.316794383586375        1.21036669477243     
  0.272080005522690      -0.793641973454794       -2.42302293189911     
  0.994043385998019       0.169277196344638        1.80693901548912     
  0.452543759799078       -1.57755174602152       0.372262843416981     
  -1.22410331401195       2.733079695993522E-002 -0.647733856684976     
 -0.666113362949392       0.634061517728958       3.432682325491401E-002
   3.49795666182593       0.660358580021387      -0.159272044109020     
 -9.314244028525132E-002  0.229063094178588       0.283520861682214     
  0.637816829683862      -0.240124032187627      -0.252999357874606     
 -0.852492015576948       0.785435413670106        1.69382090903960     
 -0.198291505246375       0.913949470983649        2.57198838298711     
  0.285893960863984      -0.397766702406918        1.44046498333138     
  -1.09034325174359        1.17355726773371      -0.495564182170477     
 -6.802483460070345E-002  0.614758355544279      -0.328108524208200     
  -1.03830184370789        1.04168425882556      -0.318057736255214     
   1.29437857076458      -8.731476557457672E-002  8.567495272718968E-002
  5.953544919333664E-002   3.04531968841750        1.05525991929494     
 -0.426730111034123       0.332499295382596      -0.709488554041660     
 -9.238219649595331E-002 -0.690544538399370      -0.291839798691804     
  0.511186392769585      -4.037414085495096E-002  0.336268327319382     
 -0.118445713043608       0.852753874705921      -0.533097990555678     
  0.209389305254586      -0.649361024133355       0.232506879759880     
  0.887690324413821      -7.542959245543714E-002  0.553833882090520     
  0.463458010317005       -1.63177383480963      -0.340750472293664     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -23.6763580031547       -5.11778714354815       -21.3349863466115     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.62599278572464        19.7603492549178        5.19389534683270     
**************************************************
     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
--------------------------------------------------
  2.748606717547239E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94508142266985      -1.403425192795909E-002 -4.010165654422489E-002
 -1.121340929111336E-011   7.92687974678333      -0.216991919369751     
  3.300085994127789E-012 -1.627979155911364E-012   7.93955128291894     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.91485636881735        4.50540540267782        3.50359742892588     
   2.23287896837110        4.64822589684899        7.56815683899877     
   5.78899506896010       0.452169091636906        3.59170385119201     
   1.89038490004958       0.609256404533457        7.65082270453942     
   1.86175748648470       0.712251964254046        3.59088006365112     
   6.04018362355659       0.564474832228159        7.54991062716930     
   1.89663572211060        4.52988050237008        3.75265821195645     
   6.16217871233437        4.61202471677864        7.39963896463694     
   3.87518826290781        2.72900038367749        1.71497208205368     
   7.93847000192513        2.55436870709495        5.48392767941543     
   7.81330857019309        2.62561377435139        1.60572954387329     
   4.15294239392848        2.49742337755742        5.63461036386536     
   3.87720156371547        6.59097666726346        1.57023199093048     
  3.945748591573345E-002   6.58746985519823        5.47145387613584     
  2.411183967066096E-002   6.79405559450275        1.54288886894897     
   3.96816901892539        6.59336477785683        5.48429973912337     
   3.77177457506881        2.44733210618409        3.57264358333943     
   7.68700600740734        2.57375181402460        7.58426674964652     
   7.81036985635583        2.49065479985988        3.51893329571818     
   4.03043976964644        3.09694841605055        7.56989914240131     
   5.85630885154838        2.23795461833510        1.78433189532010     
   2.07343391464913        2.29155319981694        5.74445161686812     
   1.62448495364941        2.83441664515128        1.60910874000988     
   5.96124850723653        2.55068371420821        5.26916273428712     
  4.532039869836425E-002   6.70430887182797        3.52382347760823     
   4.35126988696938        6.33678434257601        7.34050875724485     
   3.67192874927613        6.62059966814304        3.38469553180331     
   7.79721551502225        6.80193758836875        7.36259028872606     
   1.95480640517464        6.13495926281344        1.57746452088221     
   5.91706815227989        6.37816208111618        5.33178652958849     
   6.04861046712168        6.51454323185286        1.68823212370962     
   1.93028595858547        6.66977921166101        5.68891819908899     
   7.44357007122137        4.35602936340005        1.35023529469740     
   3.91143909156592        4.47554508701529        5.44786645530686     
  0.328168960049061       0.743361442145259        1.67329842746204     
   4.03304016861350       0.553548326393824        5.67464945499142     
   3.68767611125595       0.539992174278993        1.60859945858939     
   7.74925382863938       0.644754583453937        5.51459686484514     
   7.83555202845748        4.59001080824449        5.31459608766028     
   4.05282610561340        4.72389255616631        1.85103886100000     
==================================================
     Total energy (eV)
--------------------------------------------------
  -274.101434751810     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  1.826475949339782E-002  0.296086234209672       0.218423101003071     
 -0.383916617322979      -0.298433914941438      -0.491567271217716     
  0.333255232406158       0.333272751387450       0.424390457739366     
  0.220209662792080       0.603628840734843      -0.548056661475345     
  0.471433810267703      -0.129507020774748       0.784919758166655     
 -0.562883701043977       0.121246579259708       0.105969129924196     
  0.639477590455027       0.258479289798101      -0.403770065673458     
  -1.06571512561310       0.359549611296855      -0.720529049053352     
  0.741404989028027       -1.12976736521138       -1.85691708791418     
  0.374584980800951       0.187401237796961        1.37120439419594     
  -2.78679845452072       -1.41176400567771      -0.719775062052280     
  -3.57030197661715        2.31366942672040      -3.792389822082841E-002
   1.54878955251257       -1.02433026890481       -2.31741297734935     
  -1.92380942533611       0.742217860916942      -0.661261941845078     
 -0.518361823708659       -3.22123910991127      -0.317794916561758     
  0.386843123131408       -1.89363671586209      -0.803687231418168     
 -0.289006933339711      -0.178857134454409        1.01401970196505     
  0.118171432669042      -0.601345478041644       -1.53581738737104     
  0.690836055369706       0.357212689349199       0.759600401257897     
  0.610643103280488       -1.57764658853978       0.901232997841166     
 -0.917910973865260      -0.118615894534164      -0.312089095843158     
 -0.653584465342939       0.608677703873156      -0.137863717795797     
   5.51159997904278        1.09136962017644      -0.144342648873978     
  0.749474621751474       0.194937493327174       0.281751641117243     
  0.404524232251858      -0.357671832067267      -0.176472513035708     
 -0.903867473365103       0.773377763337376        2.20710105923160     
 -0.241670818021122       0.911159691699811        3.04319205428295     
  0.403347271330547      -0.347979732774495        1.20037813878301     
  -1.09187941757858        1.05047587854798      -0.762161211775972     
  0.570626030523114       0.419066188235534      -0.605575127925781     
  -1.00722656557192        1.06863911271729      -0.337476309626945     
   1.05309237449120      -0.300364748264164       0.224013696259294     
  0.352494019097661        3.29964609527584        1.40193031520225     
 -0.504113471763554        1.08719650987703      -0.835002949455537     
 -0.115343507762788       -1.20181902057798      -0.248842436028901     
  0.454802253323119      -0.466981139010694       0.391656069011069     
 -0.308591105866951        1.35424189893020      -0.723456915405430     
  7.330291642956448E-002 -0.534176923615140       0.327080203525115     
  0.812755178854372      -0.559115717956629       0.489358702331979     
  0.301799251157612       -2.07542210665353      -0.447916109614516     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -15.4657285703752       -2.66459333351226       -15.4931019224868     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.09279343233027        17.6641083200502        3.47119089682143     
**************************************************
     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
--------------------------------------------------
  2.748606717547239E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95158604490739      -2.560169330334398E-002 -4.287280920335408E-002
 -1.121339754319576E-011   7.93414300828614      -0.202397006564382     
  3.296162027782541E-012 -1.632213450881558E-012   7.92826951108325     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.94145979692512        4.50346120878475        3.50590579552953     
   2.22372957126629        4.65893377014116        7.55817118857807     
   5.78550491157647       0.445660160741284        3.61449059971950     
   1.88473159860400       0.598062031009833        7.62834092276594     
   1.87851037936579       0.714914430359412        3.57237167435044     
   6.02848650265062       0.538702527859670        7.54094965573603     
   1.87395645745118        4.50221455493399        3.76722056107893     
   6.16201913954890        4.61061832568687        7.40249463100703     
   3.86781792183106        2.70086403118765        1.70168064226726     
  9.848784496203080E-004   2.55832989923155        5.53903606064593     
   7.80608841534383        2.61375806681426        1.62357376854717     
   4.15270414879054        2.51258678508840        5.63729215434244     
   3.90614529264799        6.60259272538223        1.58021953778766     
  4.208984421349102E-002   6.58108198539674        5.47371660858195     
  3.042263052545400E-002   6.80369032994333        1.54374972667940     
   4.01000396027565        6.58492292624775        5.47967081597851     
   3.76833487775578        2.37988833285113        3.58789849896771     
   7.73416630810696        2.52906546694892        7.50800677727296     
   7.85396086946883        2.45070979554861        3.56845440639625     
   3.99933053012250        3.08619805174561        7.52792435176711     
   5.81922327502025        2.22827607040660        1.71723402646228     
   2.05780984965210        2.30341986124778        5.76270855598434     
   1.63177527788636        2.82834273955978        1.63076428139676     
   5.95088149682518        2.55505086529394        5.25801314499744     
  0.110759699209555        6.71800731309208        3.52024928609594     
   4.39293132814579        6.32436513435198        7.32668667562833     
   3.62744860824662        6.65624311916850        3.42772938712655     
   7.78448941109001        6.76142342603296        7.39030756344278     
   1.93786922021834        6.17879653287384        1.58735566444733     
   5.90498373741802        6.41717547786331        5.31251658159753     
   6.06852369427126        6.52771066774433        1.71611868432550     
   1.96942292274792        6.72968634022710        5.67430866340063     
   7.39742208571552        4.36925879896747        1.34034707043780     
   3.91328120851767        4.43507339276537        5.40691981304147     
  0.319752287745996       0.744063619429750        1.65035402306485     
   4.06920520446825       0.561180649050762        5.67401131192684     
   3.73820311589711       0.533165002125187        1.57192765356708     
   7.76620496247201       0.616944463064107        5.48511530034683     
   7.85119122078485        4.60090015794376        5.33050709764417     
   4.06853889230984        4.70181122105491        1.88011101003589     
==================================================
     Total energy (eV)
--------------------------------------------------
  -274.595568064426     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.115353436741297       0.212010633145460       4.551674858693658E-002
 -0.392168980004387      -0.281611005377113      -0.239093403839825     
  0.336389197809425       0.498147270553671       0.196315954207391     
  0.177206765516552       0.692495748793426      -0.368964320363196     
  0.387876900648912      -0.236026851590027       0.795820216257784     
 -0.386821182819424       0.244955626732614       0.216240080574614     
  0.799520861483559       0.343330688001934      -0.618103448956739     
  -1.03666309194607       9.042764402219026E-002 -0.846178225858324     
  0.635423542560581      -0.844406002847126       -1.29319082385527     
  0.155603045310156       0.198105029784627        1.46926502007577     
  -2.48887916958201       -1.08666828417195       -1.03859812027146     
  -3.69270160878988        1.25648957079399      -0.332229062181245     
   1.32777965794942       -1.28903186967703       -1.70348033815747     
  -1.07976315865285        1.35897636087379      -0.447835628072784     
 -0.622359556021223       -3.49470328616592       3.197710786142036E-002
 -0.612655009375464       -1.48700055474193      -0.904034588424893     
 -0.143350643999358       4.708379774763912E-002  0.468468385615820     
 -5.481643567838682E-002 -0.245183465364431      -0.190259452027967     
  0.432891937999128       0.543643666200106      -0.640582867370789     
  0.703305547934543       -1.33633109383995        1.34242338351815     
 -0.197067668139323      -0.119975636420128      -4.862317710267192E-002
 -0.729401170916441       0.574198376583144      -0.248618165084612     
   4.78546604701555        1.15354376937976      -0.143043590601633     
   1.35803675396642       0.203761235089274       0.272712389347696     
  0.172634969722706      -0.406699522254877      -5.634667465321260E-002
  -1.12264149992830       0.670545778491133        1.90208072755668     
 -3.065096509951930E-002  0.688640782288593        2.45745409977641     
  0.450529756683692      -0.389364153320282       0.486412125485919     
 -0.797970585363835       0.747348159387486      -0.780901372160740     
   1.07478162788722       0.122709471618515      -0.794336443778145     
  -1.04492609725924        1.01964446403312      -0.210791702216498     
  0.550062639851426      -0.597104867124457       0.324126428907010     
  0.927638934337260        2.15888582994748        1.70062608181414     
 -0.430017520069112        1.61118609715748      -0.793602942212878     
 -5.445387177290088E-002 -0.703835942467784      -0.185040052888051     
  0.460345039080642      -0.280555825981662       0.586993354750869     
 -0.439628691184738        1.27640728747713      -0.738087462807293     
 -5.070044159406625E-002 -0.434853914306747       0.422477206611745     
  0.698478066513043      -0.961230943116160       0.446196932570831     
  8.568339625008667E-002  -1.51434412160591      -0.546122103220298     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -20.2756888660954       -9.71213662252278       -25.8965586654333     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.215893636834513        18.6881094916672      -0.824878905765763     
**************************************************
     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
--------------------------------------------------
  2.820624954858149E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95692127198648      -3.801101649862126E-002 -4.733599825400691E-002
 -1.122011653936997E-011   7.94231720323357      -0.187462961933824     
  3.288027710447789E-012 -1.643639543479278E-012   7.91606027999002     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.96783192035998        4.50253405775669        3.50707667482890     
   2.21435367283770        4.66859803256506        7.54752155686332     
   5.78175548651431       0.440586241628147        3.63483669054828     
   1.88063897382353       0.588945937849932        7.60403711431171     
   1.89402896184773       0.716841556433504        3.55675383851741     
   6.01443105508487       0.513953056653487        7.52979630803120     
   1.85233243127655        4.47670535789150        3.78120804609758     
   6.15820508664968        4.61016842109223        7.40208722887993     
   3.86353450417000        2.67397919826948        1.68496612710886     
  9.654734903482655E-003   2.54792872160417        5.55575711623564     
   7.79347397044258        2.59914537743559        1.63742651408446     
   4.14122514387153        2.53162318827661        5.63929578311393     
   3.93457578302455        6.60934067249479        1.58739022477413     
  4.209189428641213E-002   6.57858786913573        5.47503705881733     
  3.451141448994349E-002   6.80806461981797        1.54455938374111     
   4.05092982367359        6.57090316601561        5.47257749110500     
   3.76414151113945        2.31150652187847        3.61325013945625     
   7.78386433780146        2.48033878083723        7.42472259467408     
   7.90406251573848        2.41787405603809        3.60976611030047     
   3.97908147163713        3.05416056162351        7.50185548198002     
   5.78388712120755        2.21677722368721        1.64880313757238     
   2.02810318547364        2.32281851836234        5.77721307512298     
   1.71104486952197        2.84367372327096        1.65217096938116     
   5.96292275679969        2.56252849118532        5.25183385572516     
  0.176976371779485        6.72872924326901        3.51072941738665     
   4.42010649163390        6.32869378613726        7.34061892769261     
   3.58309488256961        6.70296570287274        3.50006450706659     
   7.77286511779182        6.71267295706855        7.42745956330015     
   1.91905122264112        6.23551192723902        1.58245632621769     
   5.91255214946807        6.45923876296315        5.27360597837141     
   6.07112410292152        6.55330630584108        1.73778910190169     
   2.00958115069555        6.78402234528199        5.66499203690671     
   7.36986799831677        4.41839031415674        1.35699577199014     
   3.91195569691072        4.41330269395643        5.35227553957728     
  0.309619437718858       0.729687402044656        1.62564548931735     
   4.10940811667766       0.576455732715680        5.67883834744140     
   3.77741254962315       0.541673586046233        1.52178682709049     
   7.78281877571686       0.576518474600643        5.45670963067758     
   7.87153450400191        4.60001757815005        5.35043596704222     
   4.08318335078265        4.65492920837509        1.90533648130912     
==================================================
     Total energy (eV)
--------------------------------------------------
  -275.349104980291     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.181490953365875       0.223602697409007       4.787902599457018E-002
 -0.375498465613230      -0.198431191153429      -0.112134191973117     
  0.352925451667763       0.537452426107968       0.160290447014836     
  0.255460434716535       0.648262240998197      -0.382595003623138     
  0.277755890356792      -0.431704224192436       0.914787742338514     
 -0.331436721052922       0.182497105016403       0.123300143669216     
  0.904211628593704       0.514785326537732      -0.762917481004238     
 -0.972525081745235      -7.159064881817895E-003 -0.893971192260911     
  0.330099736515723      -0.710161972457082      -0.605781736358521     
  0.145160943294088       0.222830384987176        1.06484739148549     
 -0.832044265838458      -0.129356236465819       -1.05815206481095     
  -3.00341304660852       0.280938323594476      -0.912615884580078     
  0.754365937344068       -1.39556381142039      -0.543925614939984     
 -0.654262019418596        1.32123847836282      -0.151744791334670     
 -0.579156860250357       -3.17788562517423       0.640086483048778     
  -1.76568944023709      -0.625114360798721      -0.653034529877143     
  0.176425018817276       0.289849553421304      -9.853283394994800E-002
 -0.235886351248904       4.641800745407734E-002   1.08211986135480     
  0.269540219644195       0.662234870704709       -1.48813159248696     
  0.715142209301030      -0.917125018800218        1.54860074586934     
  0.584439248338735      -5.068576241552801E-003  0.137979860513044     
 -0.399954897702865       0.535502389778130      -0.363607455038674     
   2.43671190456017       0.758857168113707      -0.138294207732302     
  0.738208526293492       0.238898346356847       0.341594244308726     
  0.168960796826091      -0.511988476360770      -0.451582602264584     
 -0.951542872038732       0.425002130020352        1.87813353021338     
  0.324774997891769       0.292549914585562       0.449908403550237     
  0.251871078682496      -0.254174532426331       0.168137111205832     
 -1.397494263205664E-002  0.430669777061969      -0.954168865131622     
   1.40557178381521      -0.153430096184394      -0.770779619776082     
  -1.28295618071309        1.01537827627137      -0.182714529242722     
  0.301243548166199      -0.857227952346172       0.526488231822986     
   1.42323738413065       0.670261605721377        1.72141386422711     
 -0.364742718655751        2.18248009531342      -0.616486523534000     
 -0.189974156517615      -0.361477122226297      -0.278092711617056     
  0.439563145729657      -0.651505281434614       0.783974616647008     
 -0.513518922278339       0.602773577462301      -0.590835439646201     
 -0.124496801876431      -0.506438554546555       0.522155961784322     
  0.623141415436122      -0.731520830373285       0.416189210880115     
 -0.103146795181492      -0.456365168928939      -0.520113956848715     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -31.3860652935247       -30.0274640109748       -24.7959148379825     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.360607703879731        18.6579444344825        1.74822599160163     
**************************************************
     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
--------------------------------------------------
  2.820624954858149E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.84516849498891       0.268678830610407       3.780676014871599E-002
 -9.831431086932419E-012   7.89324044906154      -0.191341748255195     
  3.018605267951449E-012  2.308357461285070E-013   7.79988008970863     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.02193308333656        6.05042138103226        2.99575115345631     
  0.161898526237439        5.90854474713135        7.25262033775658     
   4.20944308700127        2.06538392099863        3.22562059505045     
  0.454009258081519        1.99954258603451        7.13650845699044     
  2.350876935738047E-002   1.98631587393441        3.25398710478167     
   4.46460921248292        1.94336476088415        7.22176118008597     
  0.151206607430604        5.53510675967150        3.14802033967024     
   4.13221474787174        5.74115914891329        7.12748632473512     
   2.11484232081010        3.91974021102240        1.36890886685067     
   6.04206854495173        4.12904635617410        5.19193087300017     
   6.12333515640413        4.08489498199159        1.19010749043045     
   2.08270435957722        3.99212638637894        5.17239116652487     
   2.40812048486862        7.92836865728493        1.08756268415740     
   6.13052257105355        7.86086957721764        4.91293350417114     
   6.28622422120349        8.09357409819465        1.19854919559099     
   2.12657441295559        7.96281886967717        4.81258055036937     
   1.89822263166646        3.45133886307442        3.28498295748197     
   6.07538260370246        3.97939429698176        7.15325789459033     
   5.99350729162282        3.97322801587989        3.18127775852931     
   1.98125629588296        4.25572912768372        7.27863653128445     
   4.16352508554925        4.07006619619420        1.40410759607700     
  0.255521214469840        4.17503410643794        5.36620477838395     
  0.184673643439196        3.53971847630013        1.21395069922089     
   4.04306653437469        4.04866099027263        5.03421585121341     
   5.89275624330125        7.93818288272808        3.06343663970693     
   1.94703743015964        7.76804088034899        6.90774433401175     
   2.58001085915511       0.461025287917603        3.21375078626675     
   6.56272756974193       0.267496529934624        7.17185486893371     
  0.280793373856644       0.161252579311769        1.55184447004331     
   4.16633601545546       0.346429411459097        5.30839279825948     
   4.35607406429406        7.86291732344400       0.834995934588377     
  0.292079525207962        7.55655408555403        4.24718735755393     
   6.29334906814981        6.15394736395474        1.29009305007330     
   2.20452285499501        5.83407973381864        4.54687634192794     
   5.85296968788170        2.14274580883392        1.34014870223607     
   1.94171476440479        2.04166633877638        5.41350360970896     
   2.69818741697377        1.98825385818791        1.02437152969904     
   6.32229173404963        2.19740057527906        5.17347493867071     
   5.67734262745793        5.98594246514988        5.10689034653634     
   1.94592070057597        5.94552341690499        1.55944709467554     
==================================================
     Total energy (eV)
--------------------------------------------------
  -275.113178531647     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.918625367190071      -0.295873884654786       0.530438897356628     
  0.594748437108699       0.145307741700210      -0.327363715935804     
  0.508207813896456        1.16858297731385       0.311208233923438     
 -0.999730880330858      -0.644193731893852       0.445667910832951     
  0.312875598798214      -0.847037169551616       3.681321864606499E-002
 -0.439562213464427      -9.699594178203205E-002  -1.16944522676707     
 -0.275067833401442       0.106811537493172      -0.159408427186059     
 -0.512542038405093       0.690696316152914      -0.224876937845125     
   1.71438343178578      -0.456403222379457      -0.778416221181976     
  0.369171393441675       -1.54425802144423       -1.04205377505211     
 -0.636499419790885       7.953841489511229E-002   3.21757432749322     
   1.78142475426298      -0.666833357832449      -8.349086949653953E-002
  -2.68906384643736       0.777692586042923      -0.178277533395796     
  0.380584171462509        2.35070586050648        1.93800203123055     
 -0.778342748906109      -0.318653498465621       -1.51885749622429     
  0.435844191177867       -1.50806638158953        2.11214136125019     
  0.637266393205845       0.926587124018969      -0.540302975686392     
 -0.278981753662500       0.486684108085411       -1.53695357147203     
  0.788251981867743       0.754013734407252       0.465080176102207     
   1.14712519979807       9.820020178748737E-002  -1.23875004844155     
  -1.36540336357842        1.14037165275578      -0.521560025061376     
  -2.77847960877882       0.117626506046776      -0.237429761455152     
  0.409501456873509       0.398256305952247       0.374659435902069     
  0.345877424786142      -0.811484228690562       0.517926954751640     
 -0.651243542525048       0.403432990179100       0.121239929309915     
  0.352590209463730      -0.739452070481127       0.327420284806996     
 -0.663249455743822       -1.07495163288657       -1.74697905085371     
 -0.405674100509743      -0.304539533289271       -1.00525197700592     
   1.29359104081883       0.424957182140844      -5.892177552660163E-002
 -0.260516514997005      -0.153146334445383       0.451838109108080     
 -0.623379213359134      -0.779555127574605      -0.317095695726746     
 -0.385676061324596        1.15733487985915        1.59889453377575     
  0.212433344452016       -1.87064143515413      -0.445315462758694     
  0.293528146079850        1.69638477695628       0.629482189323922     
  0.837718881630986      -0.179424546048787       0.288525856756266     
  0.605321351592236      -0.661757051346096      -0.333708914795122     
 -0.820614294731716      -0.109858754527211       9.240603455944961E-002
 -3.297002714172594E-004 -0.977381113287512       0.165542783698142     
  0.513513659739453        1.17000625697980       0.213803618412351     
  0.114895814327349      -5.830602872448195E-002 -0.372962966568081     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   23.9534874669517        15.3374417809999        28.1481160421512     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -15.4576725126741        7.78230619012009       -12.5625745735285     
**************************************************
     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
--------------------------------------------------
  2.820624954858149E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.83543739151938       0.263313208498390       4.020561470300181E-002
 -9.828754818437572E-012   7.90333481556101      -0.185073277524658     
  3.024325081745203E-012  2.271232146000536E-013   7.79602613154073     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.00240714484547        6.06249433544920        2.98624924703359     
  0.159704734729112        5.91359895105182        7.24634941227623     
   4.19326636163750        2.09119976904460        3.24430353570714     
  0.431315317615030        2.01612057066914        7.12487712601391     
   7.80756524652780        2.24511853308510        3.26822015807451     
   4.47578399075513        1.94239277900999        7.23996832119224     
  0.140243220521744        5.54745170545910        3.15052355456312     
   4.12309272050810        5.75266072671620        7.12733690356582     
   2.11856166658887        3.91490748923885        1.36253913710620     
   6.03549709429024        4.14816210136886        5.19300667093604     
   6.11554833906915        4.08802886038949        1.20452053646826     
   2.06760493744611        3.97782752828379        5.17364370784157     
   2.38708317070481        7.92382346202043        1.08720170173550     
   6.14034481187576        7.86188245075822        4.91063906824705     
   6.27523636685926        8.08180777204449        1.18351660863714     
   2.10350006505517       7.233096293916494E-002   5.00726371980113     
   1.88720579425791        3.50931176696724        3.28078531071099     
   6.03645575249843        4.00989284828704        7.15964944618324     
   5.97173804836390        3.98150792406173        3.25597004236908     
   1.96535125817504        4.28012084065254        7.26092673800972     
   4.15356235414889        4.06653366661876        1.39944440120712     
  0.217362985669004        4.19398421023107        5.34076794227427     
  0.204706865623634        3.56873917800160        1.24842672940541     
   3.98017705021456        3.99964631216052        5.08357851665362     
   5.86922808497836        7.99100089086342        3.04817314357203     
   1.91825016350072        7.73361592685845        6.89986655801883     
   2.63091305845583       0.408626048564281        3.23797272348037     
   6.56045564856116       0.245901913811044        7.15501619787615     
  0.259178662996404       0.157763486281308        1.51840321450754     
   4.18933856572488       0.307284176659755        5.32339420076044     
   4.31863085747556        7.85697779327224       0.828637060354296     
  0.244709467285207        7.55876002288640        4.19836769894508     
   6.32063768927338        6.19408208830074        1.24365818516911     
   2.26347082926637        5.83154150752220        4.57394866294916     
   5.83218182883908        2.15275999322621        1.33422376239693     
   1.94181271336228        2.07611779087217        5.40111532762266     
   2.72409459052117        2.02070905449076        1.02318256604377     
   6.29863549028308        2.17386485469557        5.15100704293604     
   5.66763678748397        6.06709938959982        5.11826292791854     
   1.93765579163026        5.91769276939040        1.53795328625043     
==================================================
     Total energy (eV)
--------------------------------------------------
  -275.087167288257     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.05318969332668      -0.259277694054345       0.526473199398851     
  0.684745787248378       7.523170929508766E-002 -0.470696682243751     
  0.472000514247774       0.946388709027276       0.316982744690922     
 -0.949760171797816      -0.614626334434513       0.516225715457240     
  0.597725100677797      -0.694570920665775       8.859882462882225E-002
 -0.477722374270257      -0.116139985876286       -1.56123969276170     
 -9.714837430957926E-002 -0.177280192975063      -0.291019868574766     
 -0.583999116879516       0.683711344461665      -0.333950149303574     
   1.71811141265213      -0.339045143072928      -0.808895872956794     
 -7.229817631646797E-002  -1.21230358067909      -0.250139550440246     
 -0.599465421200004       0.167355244938798        2.94511770204116     
   1.36432354691417       0.181998504769183      -1.519996342366060E-002
  -2.67613184326791        1.06379351626790      -0.144179119274666     
 -4.008017126493688E-002   3.18874234400324        1.40579572903835     
  -1.79436911524257       0.414927603228539       -1.40757252361673     
  0.725588931915136       -1.46034680049352        2.15537980244750     
  0.433923894037355       0.449652124180003      -0.464050940300457     
 -8.227021365088540E-002  0.444960788363869       -1.14735658511462     
  0.699627207878599       0.821041362248727       -1.03610809129941     
   1.10126416606876      -0.124198184540010       -1.26501411851047     
  -1.21449064645479        1.27869290687366      -0.368388899917688     
  -2.52283560591284       0.161909056062572      -0.213379218861747     
  8.192627852467034E-002  0.231787384566825       0.151934940718140     
   1.49143122510314      -0.625233564598641       0.485405651575118     
 -0.805111306310543       0.201159230306362       0.319178863076458     
  0.312667031332120      -0.356621310419446       7.368669759572659E-002
 -0.772285727606865       -1.01330917399876       -1.97844423036820     
 -0.272485087574422      -0.193613800757566      -0.946636124714131     
   2.22791433722167       0.619997321011065       9.819328975853914E-002
 -0.537275670036779       0.132670924244431       0.491373241490581     
 -0.317677707831335      -0.794567323637323      -0.214942301721501     
  0.258162023848657        1.40727184316635        1.97411548912351     
  3.705379423566264E-002  -2.24970809087305      -0.147003922896172     
 -0.298371223459253        1.81914582963850       0.655898167222259     
   1.06256598844531      -0.612531212589808       0.525704935870190     
  0.379590003838608       -1.55593756235009      -0.248646922028356     
  -1.29026126794138      -0.795058552560622       0.233921460903156     
  6.642296073792661E-002 -0.551085775291510       0.377096187733262     
  0.483840546633344      -0.916739028309221       0.219320023825967     
  0.154641370641541       0.367433290757450      -0.248230669550552     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   30.8796818765038        12.5298310559240        30.4573496484617     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -16.1767228582963        8.38738726320361       -14.3670613293534     
**************************************************
     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
--------------------------------------------------
  2.820624954858149E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.82501641127939       0.258015060813288       4.066339023638854E-002
 -9.835660713183518E-012   7.91111726933957      -0.176876564963704     
  3.025566468247597E-012  2.262756584006548E-013   7.79375994676770     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.98647345265882        6.07115527387633        2.97991680959782     
  0.159494347340275        5.91709902790063        7.24283961647044     
   4.17624793252487        2.11932790946784        3.26193893745893     
  0.405720587036119        2.02919899249744        7.11505218627872     
   7.74761253753188        2.23392832380685        3.24457733822231     
   4.48499979278252        1.93984159321617        7.25611036207856     
  0.129392163303528        5.55889087103766        3.15531819239266     
   4.11129019090404        5.76478960193797        7.12885770376625     
   2.12818569638817        3.90721378542887        1.35727027668074     
   6.02684579724763        4.16112957413491        5.19596918875529     
   6.10494267996641        4.09068451178035        1.22549930100885     
   2.05575021516542        3.96218661945634        5.17470683233590     
   2.35929861023026        7.92032819959198        1.09007247412862     
   6.14884428526348        7.86972783936462        4.91375820736765     
   6.25802153831914        8.06706733253668        1.16756393889778     
   2.08384175857273       7.100893889716488E-002   5.01771390654258     
   1.88273396919085        3.57194153993546        3.27024602770501     
   5.99693029963905        4.04832779396105        7.14327499880896     
   5.95921549754184        4.00205760676167        3.32229250718060     
   1.97151703226806        4.30637973579361        7.22480636131115     
   4.12824775445221        4.08144370317808        1.38940041771526     
  0.143679045208531        4.21901129607264        5.31780809644422     
  0.221868249907103        3.60159155971389        1.28650601745972     
   3.93534048227581        3.93579679096343        5.14187562549784     
   5.83299740782005        8.04574610611516        3.03503242868306     
   1.89824900990357        7.69114352287221        6.88825582746978     
   2.67544110712025       0.342567877183287        3.23827304857876     
   6.55371578430899       0.229402189403384        7.12731999765440     
  0.269955579367745       0.165673328879058        1.48485004711539     
   4.20668056347341       0.267146874833671        5.34634341183809     
   4.27570014227200        7.83468443981698       0.817248282416815     
  0.200168177897929        7.57380321117184        4.18154557571463     
   6.34783745003054        6.19683895697737        1.19706615008005     
   2.31594455760473        5.85209070009482        4.61116415579999     
   5.82640053436744        2.14864570724700        1.33581391937189     
   1.94623186031694        2.09031239060968        5.38024267456342     
   2.72893122196284        2.04388827248000        1.02524246652981     
   6.27520854100818        2.13571237013263        5.13535460054463     
   5.66046297918828        6.13704893556588        5.13367848433657     
   1.93644726992867        5.89697475263910        1.51687814492983     
==================================================
     Total energy (eV)
--------------------------------------------------
  -275.267817373751     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.09460534581190      -0.198022889797031       0.491972215887296     
  0.830354927229300      -4.418999296174984E-002 -0.660219852092387     
  0.282609152809552       0.596083669473790       0.321774959794776     
 -0.847707693454453      -0.560238631409794       0.522203349555333     
  0.870560934000758      -0.605198167831991       0.124511843680590     
 -0.570176882689646      -9.982163376429908E-002  -1.80967844967260     
  0.133413677792222      -0.260416649163989      -0.410702052587195     
 -0.697455179663585       0.665247792583539      -0.439167551977143     
   1.44593073793012      -4.342658174442229E-002  -1.14047023445549     
 -0.577001321251909      -0.968232444953368       0.459206576830461     
 -0.631162170551712       0.272210020624884        1.97342743082469     
  0.551498596059886        1.26615725637544       4.768208053892790E-002
  -2.52671627308982        1.03592233250990      -7.091308412529139E-002
 -0.582550510411554        4.32798958748181        1.15893480731080     
  -1.78803188154161       0.762700942119244       -1.09759233783921     
   1.09040674247869       -1.48673814049781        1.77343758348405     
  0.263609285424549       2.626131109311172E-002 -0.152771693617630     
  6.408317766311555E-002  0.281320875633641      -0.229895471738041     
  0.539566304343152       0.790728873545399       -2.19155848873951     
  0.874188308079661      -0.416692044017876       -1.09451658404271     
 -0.673942991407185        1.23143576667528      -0.172606531288229     
  -1.05315350576716       7.034910460316972E-002 -0.231354815227373     
 -0.194315508931942       7.713423610562975E-002 -0.107424671116432     
   2.01618359058106      -0.503703476066292       0.391526649483490     
 -0.710533208028646      -0.126383606320386       0.443579092293261     
  0.225041520110862       1.121094005118417E-002  0.175058311020786     
 -0.842794834956400      -0.671367984064569       -1.91030212964598     
 -0.181503480423923      -5.304671498923411E-002 -0.917311416179357     
   1.90566201042852       0.621959407216187       0.146908106851203     
 -0.671183661294760       0.337871434151084       0.404886937887671     
  0.260863136261987      -0.756799006873009      -0.175170714979297     
  0.664466452681694        1.38951823889133        1.99904110312824     
 -0.207086644298750       -2.08201788715518       0.272600836727958     
 -0.707116394647502        1.37148688062450       0.720478741501774     
   1.08546971881427      -0.720184603165231       0.665344407756764     
  4.458454042648016E-002  -1.95509743685264      -7.258331772335204E-002
  -1.51537383049353       -1.10562827119164       0.262056432225997     
  0.146009143045908      -0.274578302925893       0.491399032980087     
  0.427847612759024       -2.71952734773036       0.164785700225991     
  0.158747941388904       0.510701804646255      -0.127446744233038     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   33.3324732509932        15.0525628544603        29.8589313712815     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -16.7789177698046        9.47541001846486       -16.5304969203763     
**************************************************
     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
--------------------------------------------------
  2.820624954858149E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.81375530756310       0.253798568064214       4.394130382625634E-002
 -9.837485139138140E-012   7.91727929165086      -0.167462878357703     
  3.026120005331958E-012  2.262814272975788E-013   7.79300242036052     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.97458652890361        6.07835192648451        2.97491458862349     
  0.162758541714846        5.91911590971413        7.24089800228985     
   4.15971480600121        2.15161500059740        3.28317150496255     
  0.379930254090223        2.03866537088266        7.10766340497830     
   7.68844538516084        2.22141319403367        3.22627722502598     
   4.49166694452283        1.93593758016977        7.27180438867459     
  0.118897863794275        5.57016503635623        3.16076808031026     
   4.09725416249509        5.78040040362050        7.13260430745919     
   2.14222689749046        3.89865159316977        1.35236518030835     
   6.01762641067334        4.17272313843419        5.20365612776591     
   6.09152115343092        4.09542553363661        1.25495080837985     
   2.04656263887813        3.94775828021319        5.17747035144211     
   2.32741435845500        7.91606064475456        1.09495015549615     
   6.15488931653019        7.88615636522150        4.92389557422380     
   6.23579083934195        8.05358811407412        1.15261395808026     
   2.06807055928827        7.98324756386127        4.86755550411114     
   1.87774688082344        3.63517117389056        3.26110312966139     
   5.95996598525822        4.09020514163082        7.11957363900461     
   5.95180435312570        4.03471756872168        3.36453244667413     
   1.99468131601813        4.32777570313818        7.17831125542677     
   4.09303424323419        4.11430935640239        1.37959997829955     
  5.970814776286022E-002   4.24901363241381        5.29392663380231     
  0.231030135099402        3.63302231533703        1.32105367251749     
   3.92110965925004        3.86708210641065        5.20395721884084     
   5.78320421568886        8.09991279817825        3.02281844261381     
   1.88754295717181        7.64892392622418        6.87567045680672     
   2.70528606928251       0.268144634339182        3.22435730017017     
   6.53534179859945       0.215510120255247        7.09309296806775     
  0.308028240759481       0.184520879863224        1.45530741001841     
   4.21453683336348       0.231451976736038        5.37853905860534     
   4.23427286012717        7.79521174386099       0.804172747660747     
  0.166688219100053        7.60428776481262        4.19470164492088     
   6.37394315831113        6.16652899358708        1.15626163625846     
   2.36093617255191        5.89301552680798        4.65906861763395     
   5.83738996080858        2.13465289771764        1.35442997353960     
   1.95258186615529        2.07648297666105        5.35641175558367     
   2.70719338965767        2.05242624796229        1.03813741023074     
   6.25674279545313        2.09442791013034        5.12906197371654     
   5.65531321229400        6.16851017976835        5.15350133666425     
   1.94152318425001        5.88255816477366        1.50020320609242     
==================================================
     Total energy (eV)
--------------------------------------------------
  -275.557487557693     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.12303058903085      -0.137749231349891       0.553626076144051     
  0.970778982710858      -0.154708390010795      -0.855730865676528     
  2.014816274926555E-002  0.104781871259203       0.299297496759823     
 -0.702563383664031      -0.533478605478721       0.512499703697314     
   1.12866638131389      -0.559412663182942       8.701082471743565E-002
 -0.703551147680777      -6.983164005857415E-002  -1.83787155192388     
  0.353082245387588      -0.110343712112251      -0.523820580908514     
 -0.770111804032188       0.667211716443177      -0.599883490604698     
  0.784772565122309       0.387428168924531       -1.41735103944388     
  -1.58568827151454       -1.13301357354727       0.823495758261625     
 -0.683726811335538       0.387029815212110       0.942580937923510     
  0.299695884524860        1.97886204942094       6.751960219350203E-002
  -2.09502889473853       0.908838616030750      -1.113746513628226E-002
  -1.26987791154201        4.52593636108735       0.963635177232986     
  -1.31914120495340       0.645101904712501      -0.733670045730273     
   1.58190680642564       -1.59862013414884        1.19435956717424     
  0.278540076764442      -0.239407407134361       1.584075159185719E-002
  0.181661845175044      -1.445867748545526E-002  0.786949067117051     
  0.320272608654630       0.616890440770881       -2.87954461732925     
  0.567916824967922      -0.715413588480411      -0.465432698540931     
  9.900715214927013E-002  0.963659702909960      -5.917814125040238E-002
   1.20251622896519       2.853119402724630E-002 -0.111421829891997     
 -0.430811679718834      -9.835118166127098E-002 -0.399237917360834     
   1.62030554581524      -0.330166877974741       0.205948253161893     
 -0.472774502340704      -0.523958792151502       0.624824610684145     
  9.666810252651344E-002  0.393393614290118       0.166381512371414     
 -0.945923072882874      -0.147953142164087       -1.33707354205874     
  4.335108949765500E-002  3.496481539250360E-002 -0.624150037030410     
  0.875581329210463       0.460127640542600       0.118980383199499     
 -0.909832673387637       0.586211260883891       0.302675768896596     
  0.724928225184863      -0.590067701146625      -8.865705415819722E-002
   1.20073019681485        1.11895009305334        1.66678934117220     
 -0.501851769630114       -1.12305310670107       0.714947691322178     
 -0.941149673974014       0.878497634726480       0.674343299190073     
  0.897239589285334      -0.790504892507797       0.565404311808530     
 -0.284422678514152       -2.00680280359540       4.501540113143961E-002
  -1.35660444350331       -1.40370592248349       8.978463755053009E-002
  0.178244305729739       0.234461507082997       0.562764226344204     
  0.386448907997310       -3.37552847226826       2.682610130037228E-002
  3.923350201675072E-002  0.736372379024651      -6.970111596742377E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   35.9120429994881        14.7867073578972        28.9718519883793     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -17.2245723772561        11.3702587356741       -17.7624490505779     
**************************************************
     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
--------------------------------------------------
  2.850325702051363E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.90297512937051       3.452215091330325E-002  0.144206569771441     
 -9.654247982598942E-012   7.94864500286320       0.271264878409710     
  2.808697046722079E-012  2.790754890942205E-013   7.91538780164487     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.17056595975738        5.99893326599162        3.53277199735139     
  0.155336309094699        5.95141713041535        7.10282045569850     
   3.86301923739642        1.77100305270924        3.26915610814061     
  6.218933877511525E-002   1.82275220310399        7.43060930461080     
   7.87433463434323        1.81337257246541        3.60372009472220     
   3.54257345202100        2.14132520729826        7.35693619969947     
  0.325109308274572        6.20022421007800        3.36647989832821     
   4.04875761225816        6.05410680413796        7.33328130840816     
   1.95278614219928        4.10915574669652        1.51531741563621     
   6.03648197296996        3.89982418116393        5.32047500817558     
   5.94662389379208        3.96701102162906        1.54864021222061     
   1.97474218543189        4.14178262896257        5.25043019286157     
   2.07668527756212        7.89334895336612        1.58720143318181     
   5.88804541089680        7.97034803349400        5.77954437603095     
   5.93315772376392       5.118688697487410E-002   1.51503639359222     
   1.97233264238970       3.679263648806261E-002   5.20908532096622     
   2.63493925880330        4.23169802806494        3.45692188454843     
   6.46624662830938        4.17710178123139        7.34106658914149     
   5.48809312533405        3.88729639887393        3.40863327350907     
   1.63050492645145        3.75479388160751        7.19180449978477     
   3.83140305600455        4.08509160251060        1.14619238632260     
  0.229967910805993        4.35775108389355        4.64019478215155     
   7.84078074619304        3.92783708384702        1.90522520957910     
   4.16088119845547        3.84450199797765        5.65077325092990     
   5.80449721851377       0.162786943308265        3.40920508119030     
   1.81404708732200       0.260809200995548        7.22443103737229     
   2.22325886209710        7.73648698718357        3.53131750232029     
   6.18913496632015        7.62726546443661        7.78937716461467     
  0.128974747630783       0.331387447004298        1.54574397382515     
   3.94541120417937       0.183364632145966        5.55062553418936     
   4.03363612489217        7.74880832938363        1.55865878735702     
  3.308200195990219E-002   7.81494932436307        5.24426598095061     
   6.06677709337449        5.93958970953601        1.87117672961323     
   2.11226825633004        6.04509190901287        5.74952798746259     
   5.56836489728963        1.96853631069142        1.23786741530842     
   1.68301711735534        1.97421990689031        4.97432291658460     
   2.11118651258858        2.02832986297614        1.68626920374029     
   6.41632685445927        1.99601294603498        5.72079927394713     
   5.90910975733050        5.71938816494461        5.27136747858881     
   1.59598980699126        5.99602555255271        1.29712727994224     
==================================================
     Total energy (eV)
--------------------------------------------------
  -274.946478790935     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.428664087056007       0.282034202735170      -4.315607085447752E-002
 -0.958309604741033      -0.125789800682524       0.933864959882370     
  0.143899320092122        1.12567683341653       0.551331045896418     
 -0.895796485227801       0.957823977160407       0.203001718155656     
 -0.380321174401408        1.18339943722800      -0.875858357533945     
  0.978253729678401      -9.612215236034294E-002  0.121461922817022     
  -1.76151048630288       0.121717900347559      -0.604110747153396     
  0.406288143966637      -0.598535452645816       0.706330935853259     
 -0.141844309824317       -1.82575569681374      -0.258149106919154     
  0.432456940491915      -0.457825243705666        1.98055501971645     
  0.258325578306630       0.870286228030673       -1.43703835639023     
   1.79231471296651       -2.57371505346432       0.915274675934764     
  -1.62568971316268        1.88151727836189      -0.574992449006981     
   2.04802149298522       0.154923586063518       -1.00774992561372     
   1.45341981316794      -0.967392393692334       -1.71156856448286     
  0.391029670578252       0.879700657807817        1.11196087873761     
  -1.46422569200007      -7.228422111414716E-002  -1.01622299852275     
 -0.706583453972631      -0.506610364394474       0.393462452285376     
  0.214851407538266       -1.34532341112597       0.396699523830950     
  0.209343708910091       0.449706890420424       0.452965161007984     
   1.25102698273378       0.634365650231796      -0.690546070992203     
  -1.94011706904831       -1.48308101934361        1.17577587447849     
  0.325631415053849      -0.664316659509165      -5.062274121048968E-002
  -1.21841356905743      -0.370821393558856       0.592499606536586     
 -0.157572770389073       0.285250853974734       0.894642848734700     
  0.493345917757011      -0.564766741179623       0.309475182475884     
  0.508615320060048      -0.343388539702010       8.565611780073473E-002
 -0.189803046448660       0.360938301578166       -1.03833566298875     
  -1.18105853282462      -0.480316839190621      -0.342257490624542     
  0.274879443113873       0.184067859269659       9.576614853922081E-003
 -0.410927603126407      -0.568343968332452      -0.420734483536056     
 -0.932411807147716      -0.775378726123140       0.425672796467860     
  0.119019540726866      -0.447978745411328      -1.413005475088757E-002
  0.879656544326878      -0.359832366398823      -0.504639703574732     
  0.430720396641335        1.12661507544820       0.234070427908781     
   1.34685879841011       0.811447696896319       0.780120339906648     
 -3.046467566229453E-002  0.180848110915244      -0.750136292012375     
  -1.10509160148960      -0.222411151160536      -0.752771605572123     
 -0.204869237901133        3.40846663954899       0.169677324815226     
  0.916324555378605      -4.747895066873791E-002 -0.357137580591410     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -3.99584437444553       -17.5707451782906       -35.2274717189291     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.295878987667061       -29.5391870009540       -13.9978470518198     
**************************************************
     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
--------------------------------------------------
  2.850325702051363E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.90757203512908       3.957794406062314E-002  0.131401584419166     
 -9.586298076303253E-012   7.93084635149667       0.274441747485282     
  2.740409309495018E-012  3.218640141217158E-013   7.90187325902396     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.16739656266721        5.96792068393493        3.53197331230388     
  0.132937270108677        5.95574183903111        7.09431066934676     
   3.86947265341385        1.74380314976663        3.24483647917783     
  4.351832366361834E-002   1.81022719707643        7.42590463756092     
   7.89312942870512        1.83067193492464        3.60277424519591     
   3.51584791008618        2.15311785603918        7.34358691820266     
  0.313025725155955        6.19126117444691        3.35141077674153     
   4.07037220708234        6.05032088738863        7.32911305357540     
   1.93958090397801        4.10360296853717        1.50265299328174     
   6.00669550221008        3.88241712011390        5.30966419269107     
   5.93639419669182        3.96878815841120        1.53417444500321     
   1.96964872904881        4.15075599424310        5.24712350116707     
   2.06899260345137        7.88700824955697        1.57603533644911     
   5.87685310993756       5.533767454101439E-002   5.48593824863639     
   5.96114551206351       5.227836961945586E-002   1.48662309586461     
   1.97887578719449       3.179509865561069E-002   5.19963424980056     
   2.66958180443107        4.22126483305535        3.43019421306323     
   6.43396599958374        4.14364981738145        7.33757118087881     
   5.45125366916894        3.84539609661384        3.34393055886480     
   1.66003521278231        3.74658810563411        7.19682696931357     
   3.81678964913662        4.08703168381229        1.14368199207236     
  0.216303014174035        4.34060370533149        4.62924305289076     
   7.85422585106634        3.96747483003508        1.88662168902999     
   4.19931807148680        3.86399600514546        5.58136738073638     
   5.83137615382667       0.191055932441489        3.43406203374523     
   1.85686776192239       0.262346944496535        7.23282669456317     
   2.19663590718810        7.71656950438842        3.47399930525048     
   6.21167363185528        7.57739418578394        7.75683447765660     
  0.106926157448423       0.328292478910166        1.49296659392964     
   3.98057192139913       0.161512224876338        5.53960178078461     
   4.03306808931180        7.72421873389478        1.56031691023136     
  2.315578689827338E-002   7.78361196322910        5.22674374134292     
   6.06697476972250        5.98531996551026        1.88858799693102     
   2.11185848871571        6.04116211922674        5.78946704084699     
   5.56154848434308        1.93236545946845        1.19629271070337     
   1.68949942125170        2.02101571529124        4.95425518318376     
   2.09209083058147        2.02191115649794        1.62491111725155     
   6.40543817410760        1.97702630407504        5.68755105071044     
   5.90552429403739        5.75846349362642        5.24120448437015     
   1.60789003316507        5.99202115003550        1.28124942349311     
==================================================
     Total energy (eV)
--------------------------------------------------
  -274.986987770193     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.555888876405722       0.548326002094600      -0.139541941923792     
 -0.888492505474520      -0.443047298101342       0.868365932410384     
  2.872620095446800E-002   1.25246776680693       0.409109527109491     
 -0.677873062413123        1.10791798783778       1.979211821157638E-002
 -0.505092098400197        1.08227445451824       -1.16350243706019     
   1.13599902821200      -8.330935972007639E-002  6.871484538206056E-002
  -1.86985473715950      -6.473478681456848E-002 -0.541584043757801     
  0.346325914764383      -0.666086776935050       0.787719519247318     
  3.985452017082829E-003  -1.78713137651174      -0.193428919815612     
   1.61428816417780       0.649038628837967        1.41038719619998     
  0.304139934666251       0.658131353805454       -1.85995488523979     
   1.52025872487714       -2.60085094161831       0.338994805067053     
  -1.05161290396142        1.60894929594898       -1.00303263901923     
   2.58274117820920      -0.471907061592952       -1.10303230815530     
  0.826602808012118       -1.09070464602190      -0.916149954594114     
  0.282262299709913        1.16190253237652       0.869114008600884     
  -1.99747999332156      -0.242801300137153      -0.720528782987926     
 -0.568578380616618      -0.298629459254933       0.104317170482773     
  0.448820842606221       -1.18599324600359        1.32130053998472     
 -7.540347929272423E-002  0.482038881517002       0.480205494309787     
   1.41976467461844       0.595118205157499      -0.843365249753486     
  -1.59237420805916       -1.45124919979804        1.31052630383402     
  0.209501324934026      -0.697206535439432      -2.296741246184545E-002
  -2.46271701934529      -0.528847796180378       0.963575580908289     
 -0.267174764781770       0.362363862740695      -8.372498468147901E-002
  0.213831790528260      -0.370614651185151      -0.363369995851230     
  0.545263091822266      -0.278110309123999        1.43606068118925     
 -0.406598098925776       0.608094704149358      -0.900958123138057     
 -0.697236100557979      -0.370532264565097      -6.178511944561377E-002
 -0.441916504674742       0.330146217966111       4.169521068262316E-003
 -0.805320490396660      -0.377969127521905      -0.358343199295600     
 -0.554997475186725      -0.544370265431219       0.598180173161601     
  0.236304723516658       -1.08071281496471       1.865935305391125E-002
  0.898846849725471      -0.321834021907235      -0.731101522590149     
  0.409441431546841        1.69352995772639       0.184888833406116     
   1.51914332802921       0.282526368292394       0.933945845775647     
  8.261955391168049E-002 -2.095086958124214E-002 -0.439719659786496     
  -1.01800684970514       0.115110664184858      -0.616651867210783     
 -6.228000402646452E-002   2.20275299036778       0.332716076849912     
  0.755636408865919       0.240010982199696      -0.394370899549122     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.517168232949503       -13.7574932149550       -31.6206941881203     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.86863107562547       -32.9445995815436       -14.4390755356667     
**************************************************
     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
--------------------------------------------------
  2.850325702051363E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.82424427972185       0.129258578300346       5.669482784439309E-002
 -9.302570453608710E-012   7.88885299426163       0.139948452205065     
  2.491861348505459E-012 -1.868318699238732E-014   7.84131107930193     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.91203833559616        6.21470914134832        3.26436122080172     
  1.684163216347484E-002   6.14845439823802        7.69870119359751     
   3.91009862117417        2.17582972194280        3.46264475852792     
  0.147167763805407        1.95420406418434        6.97005305143564     
  9.625560405290491E-002   1.98703695214734        3.25133835059379     
   4.05484729445592        1.88199975378852        7.11832384748674     
   7.65147148381836        6.16147365379030        3.42062628872483     
   3.84646183227248        5.91251865303180        7.39592316530233     
   1.82560382364600        4.10624146437543        1.34280163738192     
   5.83415724777566        4.09535034182884        5.05043907782525     
   5.90766479598742        3.98571611499296        1.16332555734436     
   1.98292035052052        4.05908882409831        5.22017723773046     
   2.00584526419878       0.201200285904060        1.21414103190156     
   5.76943041500015        7.96314388330091        5.30346227397883     
   5.98451510316532       0.115709548692285        1.28881866685222     
   1.88553306543017        7.91515572379261        5.22910894429894     
   1.83169219224413        3.88979521688773        3.12459377074035     
   5.84609657880851        4.41704123256065        7.07948012098628     
   5.71857979730090        3.75455266550517        3.03755141528259     
   1.65471817454408        4.43379150900607        6.98589288349557     
   3.91423040697954        3.79563198204900        1.05673302550152     
   7.78911229189598        4.14845340277604        4.82666426317910     
   7.80443913378108        4.45110602576777        1.46646631218098     
   3.87164128420840        4.19418571247852        5.59219580087664     
   5.58176178306363       0.270613168623139        3.26221582580276     
   2.10271733476419        7.47845533001960        7.22874142016693     
   2.07967285552033       0.495025481934558        3.22367686849151     
   5.78144692005678        7.74332609399194        7.30570371558867     
  8.595304431846894E-002   7.77627673613137        1.44321590421868     
   3.89512759857625        7.84331024539208        5.60872416379889     
   3.88114256641421       0.290753750484387        1.24186317412667     
   7.79011174964887       0.184977947572602        5.18172519937933     
   5.83770285957128        6.00385028384156        1.45704931114790     
   1.87959951070943        6.06418150145336        4.78180679809055     
   6.16032940381692        2.05158270661275       0.840250690528447     
   2.18235150178415        1.92593522372146        5.27517629352566     
   1.88351015616013        2.06378823118103       0.900469032513184     
   5.80190326473434        2.12303967811109        5.46836014713389     
   5.86186133083872        6.10023296238745        4.94215097957240     
   1.96163080719937        6.00280441486420        1.66500852541243     
==================================================
     Total energy (eV)
--------------------------------------------------
  -275.160537269177     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.157106029961270      -0.229904107463473       5.747650170647836E-002
 -0.372371084643330       -1.03563044326006       -2.70136215490486     
 -0.149537939255056      -0.300474731809313      -0.830586729040755     
 -0.439750114479188       0.452574840662914      -0.317501301288611     
 -0.512639989782718       0.416755433638252      -0.207411285540074     
 -0.453286265874696       0.566973230486292       0.602917854682746     
   1.02380732811157      -0.308279769724517      -0.444451494305686     
  0.771295076794271      -3.683993534282885E-003 -0.218144568187779     
   3.18201555213681       -1.48061601020010       -3.37120020649969     
  0.162897017724580       0.458984582475919        2.18735503146477     
  -1.18969896001605       0.701234888227154      -0.392748810007501     
  -1.45978726803113       0.654858162293007       -2.23369017095964     
 -3.969149380138498E-002  -2.34196400834877       0.318194782243029     
   1.30797636528157       0.523677994225504        1.40522165104855     
  -2.78964366358223       0.836227030024811      -0.959827268042749     
   2.01352512693195      -0.960460522275985        1.69594122203913     
   1.25272131782686       -1.24836279587186        2.97794883007390     
   1.33055713024229      -0.473360588827340       9.046840150797122E-002
  6.537126297425505E-003 -0.105659376812478        1.51633172434690     
 -0.238765761353314      -0.439788769208315        2.51561892546173     
 -0.587950909054625       0.364133818361099       0.293071423364681     
 -0.129685297274810      -0.906169713949589       0.639054704269409     
 -0.964256716191433      -0.959555120093538      -6.287565835439821E-002
  0.295850450203189      -0.516955332535391       -1.45108585147845     
  0.647187191727770       0.783257906891121      -0.759713089411490     
  -1.65473958902625        1.57206540798777       0.281530035061043     
 -0.163546663382659      -5.569198251607071E-002  -1.37269505148621     
  0.757306395166546       0.157823670962359      -0.142157481276080     
  5.658589330161456E-002   1.18357059522994        1.04057151519667     
 -0.679187364522308      -6.976338162999443E-002  -1.21897244277520     
   1.24314563028602      -0.254657457249390       0.132179289623398     
 -0.691828761467963       0.531559685237488      -0.294088708612315     
 -0.905943333127047       4.211645089609812E-003  0.823193535489875     
  0.209333909749793       -1.21790293146116       0.163168827973427     
  0.212475758517327       0.441963064592909       0.600931671746854     
 -0.653287079151055        2.26152230577122        1.00714800364593     
 -0.798356127212321        1.64666100212473      -0.232936930627740     
  0.299797937704714      -0.537347518866055      -0.806148436247893     
 -0.482597047813421      -0.930644216857772      -7.763457991470679E-002
  0.739974496471116       0.814400714976582      -0.250428616818240     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   44.0098709764063        8.35597106493803        29.5321232267813     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -12.0944276698087       -7.85991297313613       -12.5417131477377     
**************************************************
     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
--------------------------------------------------
  2.850325702051363E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.83618007762691       0.128308002084919       6.153138272760404E-002
 -9.297177667985009E-012   7.88498978508664       0.150909790578645     
  2.485828398170266E-012 -1.447078708867513E-014   7.83841023429989     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.94259006485596        6.20703124151453        3.27211749257831     
  1.827000499119319E-002   6.13419016536830        7.70648489598644     
   3.91513892962241        2.16794469738869        3.46209591170960     
  0.166852930491669        1.94400563790260        6.98029623453408     
  9.569601576175622E-002   2.00617279251215        3.25477360205375     
   4.05079435573042        1.88482171902327        7.13576532600261     
   7.66808044052582        6.16075552335598        3.41016586024355     
   3.85771508130221        5.88791620738078        7.40807028813745     
   1.82788229147733        4.11165880166503        1.34792636227670     
   5.82594532492038        4.08661727333091        5.06791248990906     
   5.90368333114489        3.96781146747840        1.16808235215319     
   1.99450964286009        4.04552721889598        5.24527082332438     
   2.02117121505061       0.183182702338604        1.22350342325783     
   5.76622490364909        7.96317168167134        5.28970350130835     
   5.98801666739003       0.128853197473470        1.29233295327468     
   1.89227636575701        7.90279818438914        5.26315590216792     
   1.84551585590167        3.84927433716845        3.19231025504060     
   5.85639529295667        4.36772825647103        7.04589499843378     
   5.72409869854604        3.74489416968387        3.07246959203197     
   1.60625749694123        4.40677045786631        7.05370091752929     
   3.91546408140872        3.79623274155467        1.02618631441347     
   7.77952184840106        4.14565626099272        4.85189962537651     
   7.81966883079698        4.45554442334090        1.49717057190784     
   3.88824074066811        4.22924587986492        5.57911225048276     
   5.64262277152765       0.237099247293982        3.28166921448021     
   2.05524257213692        7.50155162794714        7.20921308437061     
   2.12871372624807       0.498220096779107        3.19075234968599     
   5.81721687663095        7.74596900152572        7.32452089033922     
  9.536430717904669E-002   7.70952212546367        1.45990200511075     
   3.88933606018120        7.86418967803641        5.57902391703225     
   3.91496445990425       0.296025218784369        1.24642607152226     
   7.79829370484590       0.152282664139088        5.21852398604809     
   5.89270802368037        6.01395316522480        1.48926820469359     
   1.87298832047733        6.12161248952392        4.72865017195210     
   6.17711116613638        2.05348859097959       0.832057946059340     
   2.20032238694882        1.98747252871048        5.25180198941760     
   1.86834777030232        2.13026476208630       0.899071898893938     
   5.83979108649294        2.08963068304284        5.48180606618734     
   5.87066953837570        6.11170775675356        4.94153615863179     
   1.97328871760033        5.93467288102097        1.75269578701126     
==================================================
     Total energy (eV)
--------------------------------------------------
  -275.429593557365     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.245829579526729      -0.286324687228281       0.123556194753214     
 -0.570338375483082       -1.06719061210651       -2.92331869633058     
 -0.277202348184692      -0.296068888804912      -0.849478495389825     
 -0.464621226797246       0.471316915404785      -0.381043207230275     
 -0.246147427210574       0.330002453071555      -0.168514230998386     
 -0.355123980903057       0.529113331362163       0.389375850626727     
  0.938191111968591      -0.447757153826981      -0.165115933972049     
  0.615569451647711       0.328298752913001      -0.269094118445116     
   2.73439465852479       -2.13616735487893       -2.11024178031660     
  0.814272871433699       0.411312960325965        1.97592081271316     
 -0.693905079985797        1.07128773523682      -0.172580460927162     
  -1.72279837722136       0.955163823440039       -1.96722981540193     
 -0.205382880436583       -1.28659942694759       0.227051583151369     
   1.67871285246003       0.495411714234262        2.55969742063124     
  -2.35317883630529       0.526588779963580       -1.00823208601374     
   1.75831932202546       0.281850325772218       0.451278879787369     
   1.29042418340496       -1.03726404921551        1.55221715490150     
   1.18718465308465      -0.202625277118785       0.690818798320685     
 -0.102704121315257      -7.604234561967467E-002  0.907198974465722     
  0.267849275861105      -0.368514821669590        1.61648672882275     
 -0.360261035457095       0.360278669468735       0.429689120022093     
 -6.760896501259098E-002 -0.840212384677374       0.685598975703674     
  -1.13096082645413       -1.23257665437114       1.841980017311397E-002
 -0.232748637789281      -0.545805240591188       -1.28304630888280     
  0.493591430109707        1.12308107346140       -1.61375191392605     
  -1.08189397247083        1.02798028881442       0.518410284427929     
 -0.474045972653007       1.028382472615280E-002 -0.327495828828023     
  0.470349919813066       8.419789204203536E-002 -0.323328083495290     
  0.223193198601223        1.66343928957909        1.13143501014354     
 -0.520797173712111      -0.122276638273706      -0.853338417878444     
  0.739712343023106      -0.280830097398985       2.321366924729335E-002
 -0.546248265188795       0.662334519538547      -0.346759682929715     
  -1.18024549249480      -0.276623581473770       0.608830193197278     
  0.362806960249839       -1.94099473872248       0.525755412865023     
  0.192270208660702       0.413284875958464       0.769268300333822     
 -0.743822913395610        1.17869862297699        1.10294011638868     
 -0.630681562336482      -6.490244514391653E-002 -0.140855212886310     
  5.026189470450936E-002 -8.750053352781179E-002 -0.873467155403928     
 -0.530411099253660       -1.42392053558299       2.697594157613729E-002
  0.919190608595131        2.09657345598363      -0.552870750360537     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   32.9697542345971        11.0579277914200        21.5655972435889     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -10.8721500355323       -2.98967109500905       -12.2209731639001     
**************************************************
     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
--------------------------------------------------
  2.850325702051363E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.84862477991701       0.126876130503941       6.314291747973030E-002
 -9.328503734077826E-012   7.88199180452035       0.162881833375651     
  2.532277101526990E-012 -2.057258889719702E-014   7.83836772789104     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.97300290691829        6.19816992749808        3.28120658088755     
  1.680999670863984E-002   6.11759388482808        7.70950229560428     
   3.91834913967412        2.15736081579358        3.45847933629612     
  0.184765507515791        1.93495670520786        6.99152648644239     
  9.359315943109715E-002   2.02601434377707        3.25766857303144     
   4.04777139261216        1.89196349511260        7.15449935318216     
   7.68534813802582        6.16099246191992        3.39617975385282     
   3.87017363250250        5.86606260690050        7.42301284469402     
   1.83721344887312        4.11279758062888        1.34754177525307     
   5.82017572175074        4.07625868319148        5.09178861105870     
   5.89744526741939        3.95115979473550        1.17213769200372     
   2.00379854621599        4.03361662147093        5.26793030180682     
   2.03642123511670       0.164273592713147        1.23261031140006     
   5.76659174932075        7.96580466407615        5.28169685645946     
   5.98510863918743       0.141841790178704        1.29152629479986     
   1.90390261240606        7.89098740140596        5.29904169399859     
   1.87935404916596        3.79085853681293        3.28536561398794     
   5.88083542481529        4.31600999388138        7.02628842501713     
   5.73078738201137        3.73317437029057        3.12708567844764     
   1.56461513625210        4.37251891232686        7.15136146916729     
   3.91650806900594        3.80248718746078        1.00102742357570     
   7.76963317904978        4.13108511367942        4.89025044133354     
   7.81584064190283        4.43919841802995        1.52889596048938     
   3.90390772837199        4.25763606845484        5.54697648801806     
   5.71273771239468       0.215198897347121        3.27079821625550     
   1.99277269918242        7.54013410804312        7.20091475405204     
   2.16781520482526       0.502963788881075        3.15638938567279     
   5.85599603430246        7.74419009123608        7.33838201978591     
  0.103770075418905        7.66654462358897        1.49193851082336     
   3.87614188317369        7.88538696965951        5.54065148918426     
   3.96740704761693       0.296916016758118        1.25043707363881     
   7.79453789726412       0.131312990065281        5.24590590535338     
   5.93581371873745        6.01852948138135        1.52790926878931     
   1.87010300174529        6.14458657244411        4.68671808863673     
   6.19890957824133        2.05815026530475       0.829427301960570     
   2.20601861379656        2.07212868833103        5.24761634414699     
   1.84587688044398        2.19353517581280       0.900238306902864     
   5.87689602973227        2.06168780877235        5.48200783129424     
   5.87323312723845        6.09759493233847        4.93825837595540     
   2.00233800060444        5.90199946716110        1.82803124444506     
==================================================
     Total energy (eV)
--------------------------------------------------
  -275.598202106081     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.284519597261112      -0.312572889276147       0.187041942454443     
 -0.775103730347967      -0.957864678398853       -2.77809337523070     
 -0.326860298598838      -0.247979906789363      -0.803721003918637     
 -0.545627843380880       0.484181486834249      -0.450422507945276     
 -0.101770826690172       0.263023722276855      -0.138459517647402     
 -0.238721511342259       0.416758373275621       0.185976374912727     
  0.797864748118564      -0.609079759578801       0.178811580272214     
  0.496233410708529       0.588160025916102      -0.372291394445983     
   1.92569381752706       -2.21035309537563      -0.855907111598652     
   1.34459067244366       0.347706492905285        1.64779166167216     
 -0.337586265910861        1.21547768320608       0.296108376705380     
  -1.97430866583675        1.63072366986260       -1.42742677078039     
 -0.274969859502679      -0.671907525208021       9.513519921560326E-002
   1.90534526026111       0.220553540874074        3.03179888974084     
  -1.53531087489286       0.188368230264655       -1.04424946912919     
   1.12401796340077       0.839416802056106      -0.874495122607727     
   1.22731124421865      -0.659612977414662      -0.110125462671827     
  0.912996365581646       4.355414901030544E-002   1.06925114311107     
 -0.209767960228328      -2.186226471416921E-002  0.210144810110665     
  0.795033738500910      -0.262289292362935       0.512528101752414     
  6.515965949555023E-002  0.364537787751728       0.527716059515709     
  0.328207785944821      -0.731578208865723       0.627522813199903     
 -0.847981423893015       -1.20902005761318       0.161518068260243     
 -0.859224290652449      -0.521099464504050      -0.909373701837940     
  0.341901531336330        1.26184953349997       -1.68404169495010     
 -0.474141078080188       0.607840456808495       0.956817557969504     
 -0.675600415190797       1.920536895263722E-002  0.530263198933057     
  0.165685366999613       1.391293753491252E-002 -0.419552100671136     
  0.129279973548374        1.89884919881176       0.922167099305568     
 -0.247581450980910      -9.929861415866105E-002 -0.508248783642574     
  8.553832577105860E-002 -0.240657967046711      -0.105198532067027     
 -0.164551545236150       0.659608683749700      -0.418258035289524     
  -1.41900794325436      -0.398518341328914       0.340410414061662     
  0.459571772687187       -1.91141909623972       0.933989750039320     
  7.489498750979094E-002  0.375637493147520       0.769062202920819     
 -0.630604652178300      -0.373664280822820        1.19338666774619     
 -0.369125396387731       -1.34212681843996       3.393765381311949E-002
 -0.224350396296806       0.292593213667551      -0.814372440226187     
 -0.548071743301627       -1.40909169841360       0.139133825950220     
  0.880029583648129        2.46298989449648      -0.833459542081606     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   24.6451549379803        9.72969001413119        14.3813243908960     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -10.5343008248251       -2.19813817543131       -11.3687936399875     
**************************************************
     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
--------------------------------------------------
  2.862317184605022E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.99788611367452       4.248732612313013E-002  0.108896304508177     
 -9.259901426939935E-012   7.84488677902354       0.149981270399445     
  2.531978802729778E-012 -2.500838562056961E-014   7.91090950846126     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.22246810642696        6.03600613988193        3.36793454499779     
   7.91557849599428        5.92909719335228        7.59181392721096     
   3.99281007644275        1.99874508352414        3.39197125718340     
  0.263497555604283        1.89991912051998        7.10840722785532     
  2.458838219284105E-002   2.17550823163254        3.25021962668919     
   4.05760837197415        1.92515073254659        7.32662813408901     
   7.98270606109860        6.01374909161768        3.34330407594583     
   4.06806281033673        5.76440441367592        7.51202616426814     
   2.04365459965158        3.94791200129244        1.42036528239796     
   5.95187222621379        3.91561660500753        5.36906041417958     
   5.93470293367235        3.90175637739347        1.35154134430408     
   1.94830980391494        4.04088287335041        5.36759064178225     
   2.07399989683379       2.080155386734145E-002   1.40894539917331     
   6.01125141964002       4.982634578016620E-002   5.22664427493462     
   6.03478057097662       0.123390864205642        1.22189789955127     
   2.00218671853827        7.83737410225492        5.38396086035149     
   2.20809630575796        3.64903467449654        3.19274874160762     
   6.33109161327959        4.13366837274714        7.31677586811287     
   5.73289467784789        3.67010040536917        3.24522994478601     
   1.85472371883245        4.33380861953910        7.21107122037238     
   3.96501671196616        3.79750293660225        1.00629844270086     
  8.349311837361034E-002   3.65914786864182        5.28424288737869     
  5.433710151560795E-002   3.99105404451432        1.71033462409438     
   3.98406838360289        4.11847361078096        5.36080328707643     
   6.23650702213757       0.363635705493005        3.32107092855836     
   1.78141970066275        7.68415917480488        7.51027974959732     
   2.05219013928438       0.285237608647125        3.40233886847730     
   5.95691176587809        7.59475060255872        7.32304204506142     
  7.583667281568088E-002  1.423563467631907E-002   1.46062068608561     
   4.09491061898883       0.111521331893479        5.00384448417812     
   3.97605052531962       0.298215107529203        1.19521941063899     
  6.517924166729483E-002  6.557463343060210E-002   5.15165302265066     
   5.73466120784758        5.88273089888082        1.58072912296863     
   1.88969733567247        5.89980307014904        5.14505350813555     
   6.25442814533322        2.00485927005609        1.11607120477232     
   2.21985714295426        1.78267020191856        5.94545385073450     
   1.82981216693639        1.90041334559587        1.23177548591143     
   5.80583893496770        2.01073944178963        5.41970677897618     
   5.94260397165948        5.95771175534839        5.14213909913492     
   2.38086167075681        5.88107273425605        1.53936703665667     
==================================================
     Total energy (eV)
--------------------------------------------------
  -275.696575306854     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.920795467803315      -0.315708225725419       0.750962624404079     
  0.444364199612818       0.536365242953172      -0.297356224443083     
  0.306249589694558      -0.283994854735997       1.532120594397480E-002
  -1.40820971329797       1.638056845446148E-002   1.13429582119633     
 -0.312609138909924       -1.30805940578151      -0.203638491446670     
  0.421479793385160      -3.058008440756482E-003 -0.246768952943563     
 -0.157186964210874       0.315117429666386       0.709777453412740     
 -0.289906222264499       0.832843312324012      -0.868059742928132     
 -0.380281065489761      -0.571565684314928       -2.52300612063451     
  0.705381636791392        1.23817632191902      -0.570340303102145     
   1.09137634856689      -6.924027027695726E-002 -9.468779990728515E-002
   2.04457876930199       -1.96776252133915      -0.869848022212066     
  -1.34929117759133      -0.239269718423833       -1.54736494804066     
  0.575709048755946       0.203193306022173       3.164647954971456E-002
  8.156448572813915E-002 -0.985815465026041        1.63454980398966     
  0.839198687810098      -0.539507560849980        2.67848126389228     
 -2.307870893115744E-003  0.194037006023061        3.03348745760196     
 -0.869715299007476      -0.149973953599055      -0.143106140390382     
  0.190412017411495       0.507719563027113        1.50697146137091     
 -8.326338320726298E-002 -0.385811099778550        2.04584299885777     
  0.990896507128101      -0.420014093616564       0.223139518022294     
  -1.08209225570758       0.179842192416951      -0.828203077653402     
 -0.845386382557372        1.19192445314885      -0.833148097643196     
 -0.487911876056123      -0.114743941287256       0.342748057054253     
 -0.766173468661539      -0.506903237787519      -0.956633773844941     
  0.488569859023845      -0.866662020787522      -0.431739376291695     
  0.158306490997088       0.318263695819374       -1.81014878899989     
  2.038286500891266E-002  0.209419208214579       0.437741694000184     
 -0.146406904379999       -1.17268776149340      -0.301751034290808     
 -0.963111979988192      -0.772878870282811       0.422565013936293     
   1.03849001769992      -0.290490243096242       0.542689675117867     
 -0.686221394516693       0.199702413966818       0.466035164055393     
  0.910058769296989       0.351575124300739      -0.318486894665554     
 -0.230179485833351       0.759677033669566       -1.01379893967547     
 -2.625483326574294E-002  0.630598068580710      -0.627212346786987     
 -0.144716669099297        2.12249871210316       -2.48520897920403     
  6.423146494719260E-002   1.50776620957365      -0.333346411162349     
  0.313879636457874      -0.293371386273983       0.649666629656873     
  0.934149090851069      -0.655274846116638      -0.156199538205052     
 -0.475196563313922       0.596439578000989       0.832393713803534     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -29.8329380803215      -0.640710570164334       -5.91622341328866     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.21963211679560       -21.2378261398202       -12.3488080285650     
**************************************************
     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
--------------------------------------------------
  2.862317184605022E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.04835935584036      -2.405178470717863E-002  8.517687116147198E-002
 -9.261211137804075E-012   7.80830795370951       1.546245111270051E-003
  2.559241608248047E-012  2.067552397244399E-015   7.96349459038236     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.18970967925519        5.76462512502496        3.43262791451935     
   7.96299166438272        5.73910777031611        7.00846940471828     
   4.13833764266971        1.73659336784324        3.23002596040601     
  6.032089471227785E-002   1.89960413476312        7.32676337093039     
   7.93766821711152        2.10105500045376        3.24071471514341     
   4.09853389110749        1.95279581898164        7.26146329199348     
  0.159344286137964        5.87210478573101        3.20097901743807     
   4.15582998574576        5.93330093931712        7.28497388598480     
   2.15468840798343        3.88787337900000        1.32170156567926     
   6.10211590311855        3.85229207256328        5.47991080176415     
   6.16229559920991        3.95754166817146        1.48586911118330     
   2.15661489582891        3.86119805134779        5.37573148040020     
   1.96538568126066        7.67076481908571        1.30743377065344     
   6.19492331074160      -1.707384500801874E-002   5.30907352158414     
   6.05717336659027        7.77175197690808        1.33644473000491     
   2.10941238887828        7.75142181428922        5.40922312028266     
   2.05079451250262        3.87743990652619        3.10045534797563     
   6.01087453521445        3.85233846859692        7.47537031788396     
   5.99537701304077        3.94896892041929        3.41166214559625     
   2.12950677781281        3.79571805420836        7.31812552220946     
   4.00676656880396        3.61878449729111        1.57235438219763     
  1.357177686892999E-002   3.54646194596005        5.19774312523453     
  4.914921806796919E-002   4.19461230017415        1.20089476637175     
   4.10975736213014        4.14000484896439        5.58082841051170     
   5.95449989563325       6.324758073004827E-002   3.36645060202569     
   2.29603513532444        7.58000909590432        7.32503592939803     
   1.90917198658871       0.155209755220195        3.47133823594787     
   6.02321089290428        7.76181361517597        7.30016626606633     
  2.067504187119417E-002   7.44981281785970       0.926459493843655     
   4.05546293004339        7.25778943928813        5.37809614720254     
   3.96730422294002      -5.591299281042396E-003   1.55546152756182     
  4.541282437148101E-002  0.527309640901312        5.45249571707521     
   5.88821759916740        5.82570385671795        1.44154535143373     
   1.61721229816942        5.78467325563395        5.21642830989498     
   6.33800733056501        1.89980656277401        1.17326352730097     
   2.20332460413986        1.81317838819223        5.17301874047091     
   1.73857157018166        1.82613760534627        1.27528793395661     
   5.84331643015286        1.89829050117052        5.48219951682742     
   6.61794147727390        5.86055737799305        5.16491558244064     
   2.25501054739344        5.78997816460317        1.80971417949021     
==================================================
     Total energy (eV)
--------------------------------------------------
  -275.227294141998     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.298482248327523       2.717601803419014E-002 -0.302780550064115     
  0.753047161030745       3.042546086007447E-002   1.85971063117484     
 -0.899388010450606       0.519008342126432       0.570839436429798     
 -5.768309832301838E-002  0.587381707357262       0.106864284780485     
   1.10521554646972      -0.634121334933704       0.725389864397578     
  0.147741438237909      -6.528775024228579E-002  0.451203679613867     
  1.623633667582783E-002 -6.907708883736172E-002 -9.797133267412959E-002
  0.120988123668742      -0.556799100275549        1.11201046936771     
  -1.43154909208227      -0.451891534882748       -1.18049232609050     
  0.621772646085885       0.164075348240615       -1.60616428012282     
  -1.06703142259221       -1.38056634263023       -1.94948758010001     
  -1.63814300163289      -0.963152269775127       -1.36966951037071     
  0.883351648268927       0.803178735004396        1.05716281839874     
 -0.555341720457265       0.209358953776908       0.766224042481132     
  0.543529986359745      -0.692253910414813      -0.272843304964167     
  -1.15403606334578      -0.536288375976878       -1.97505658929331     
 -0.759563390459125      -0.953535446958070        4.63567018223398     
  0.124421643391720       0.414564203222305      -0.247999349971408     
  0.315954236034956      -0.712260604749529       0.384711259572428     
 -0.100820941254294       0.218090807437886      -0.443106012493035     
   1.69322083598891      -0.215315410549129      -0.778745042469457     
  0.222580378178991       0.485710309606942       0.535582911395816     
  0.313388885294417      -0.278973688953455       0.255150394419575     
  0.319033196614792       7.314897134033085E-002 -0.517504825522489     
  0.815598875398230       0.107094019387438      -8.936217667904862E-002
 -0.321192682101705       7.622552647751329E-002  0.677485863006397     
 -0.318912539811025      -0.726372482585329       -1.58146902263646     
 -0.385678119318347      -0.571149671889793      -0.187836505562282     
  0.312917609455122       0.254518092111183       0.697320158572688     
  0.272320595568363       0.856247487186365      -0.764142729463086     
  0.360913780045681       0.345683020047923      -0.474421834791237     
  0.128386543380906       -1.42038398662807      -0.685354545523388     
 -0.503153634738999       0.770627158084561       0.146120193898039     
  0.995317983371782       5.962256259301283E-002  0.243222709201806     
 -0.283039625700266       0.404321882742886        1.19464854764844     
   1.55697532102409        2.41625146364025        1.27960473627706     
  0.161304752233006       0.614272142970923      -0.309580691552316     
 -0.921085634418867       0.575267276697696      -0.317601031089861     
  -1.22923974747811      -0.390654881523104       4.537866166634887E-002
  0.139352566998721       0.604452533792231       -1.58809413974282     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -69.4282596445058       -16.0713788740114       -18.1026936220784     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.45128653921248        1.09639435609209       -6.87133840541108     
**************************************************
     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
--------------------------------------------------
  2.862317184605022E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.03900339145438      -2.451267508452369E-002  7.434854092944435E-002
 -9.257654878278348E-012   7.80210612470841      -7.393092690725373E-003
  2.561137207689364E-012 -6.015822560938092E-015   7.96355005257244     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.17236933769165        5.73784878089554        3.42920326624819     
   7.96455079861137        5.72877259103468        6.96261762653162     
   4.13572935228716        1.72456258577615        3.21460219168540     
  4.000086080594693E-002   1.90924121595913        7.34531429740158     
   7.92439898008079        2.08381656632132        3.22729342410634     
   4.10252974583840        1.95588358687093        7.25147502664656     
  0.178329296430516        5.85905600327290        3.19388131968231     
   4.14745400163269        5.94996440513546        7.26574046040002     
   2.14919676266702        3.89854557502831        1.31429433093706     
   6.10171036704270        3.85271437099486        5.47033990093494     
   6.16591049401307        3.95188276885511        1.46395102475380     
   2.16764023326139        3.85072002748545        5.37632061778471     
   1.97234848673536        7.65496826232570        1.27351089865920     
   6.18267246077365        7.77857209362144        5.29066772584569     
   6.04837123119392        7.75552442306299        1.33818368085779     
   2.09081115357689        7.73703805179995        5.39107098785431     
   2.04347401051012        3.82732525747175        3.11332553749628     
   5.97617023262485        3.81746141111927        7.45432623111984     
   6.01828993626883        3.91203821465404        3.37496058454525     
   2.10930762675080        3.71961721744425        7.28272283779714     
   4.01716240583196        3.61752669733936        1.63637367415395     
  6.083252487233348E-002   3.53575909068619        5.22913566536600     
  7.940675144899846E-002   4.16660065324290        1.17584628292918     
   4.12339668058060        4.20875079588056        5.57239922171774     
   5.96915278786394       3.232058637480530E-002   3.39264820849066     
   2.32746440033107        7.63510982424311        7.36351100950007     
   1.88431817502038       0.157294253387645        3.46344107811837     
   6.02742852008918        7.75837852229491        7.33615660146982     
  3.130140276021346E-002   7.44042870636714       0.871102663031095     
   4.08721716903878        7.22283028633195        5.41328606025204     
   3.96755855814488        7.78520449873717        1.55061816479523     
  5.772279161463163E-002  0.517719558259747        5.48742334287788     
   5.85483951610904        5.82778833132384        1.47848591950974     
   1.64890386893999        5.79804200518353        5.24423323937118     
   6.36431358752979        1.91424868198047        1.22856844026033     
   2.26265251864764        1.77132947836310        5.14235066074229     
   1.69227608821062        1.83330421803380        1.21682892410175     
   5.82840157894960        1.91931177829785        5.43016421991967     
   6.58699144887290        5.87216064636079        5.15105349050620     
   2.24867399273594        5.74105351093932        1.82748480471146     
==================================================
     Total energy (eV)
--------------------------------------------------
  -275.093431043686     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.135351822137227       4.963548247245938E-002 -0.188310130138990     
  0.638668533984681       3.130698172679910E-002   2.00288932837803     
 -0.833028310618882       0.517981322159978       0.688936096798014     
 -8.541827621181311E-002  0.521283987164318       4.091957364541661E-002
   1.22302698082893      -0.567486600410172       0.826973649555748     
  0.110085913047470      -0.175180459598934       0.389484448130767     
 -0.160028586761602      -9.468734745070016E-002  2.968979863496419E-003
  0.197475525751279      -0.710549390402876        1.53560047797007     
  -1.14168600666449       -1.34760471702864      -0.918593658624346     
  0.516857455498110       0.291058675766023       -1.74572435331761     
  -1.12206542117761       -1.23939242363044       -1.73428172686974     
  -1.58986171201779       -1.05509461730792       -1.57396634575183     
  0.477014455239211        1.10743705022514        1.76464318236832     
 -0.568730887467373       0.614138464909056        1.35670233067719     
  0.779139258813843      -0.531554719333496      -0.243707775615465     
 -0.615256620701621      -0.342019668385290       -1.26430768726993     
 -0.771813862716511      -0.900455434518862        4.02857077745169     
  0.218735778377556       0.484326416529255      -4.164497104118433E-002
  0.403686938707052      -0.506136783817482       0.797791489755109     
  0.124294406522759       0.488061648638504       0.140264741743427     
   1.25461705362947      -7.916560158911708E-002  -1.12966936794140     
 -5.543395096703914E-002  0.503149776040420       0.398131756377354     
  9.631779290632642E-002 -2.584394145734032E-002  0.181644796898517     
  0.245825282734604      -0.289892211912208      -0.663031852355799     
  0.666897215610934       0.238601164716367      -0.417017322418815     
 -0.248632437835307      -0.128271924191592      -0.586911935612118     
 -0.373520907961141      -0.953420233944461       -1.76330632519194     
 -0.492582620748815      -0.415658477821888      -0.779634358448170     
  0.385746385399698       8.224244408162722E-002  0.900421120106932     
 -7.729102650245218E-002   1.33218527477452       -1.30084182922083     
  0.258822338183218       0.391884509890596      -0.305756878976651     
  4.168419762462713E-002  -1.51373950769038      -0.797295461235359     
 -0.263128314060307       0.478280573911755      -9.964880304832040E-002
  0.796706271300742      -0.165885030569993       5.779794002225239E-002
 -0.451851405852642       9.652646238029525E-002  0.959694953128031     
   1.55561708871973        2.76700203408531        1.32884763706331     
  0.536195543338196       0.196951358594954       8.031338094207217E-002
 -0.799521447746493       7.080050005099602E-002 -0.202823893322877     
 -0.901420500091666      -0.798574858244846      -7.968512737529092E-003
  0.161222764408772        1.57492501824336       -1.71580450200725     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -72.7536017329208       -10.9046488885517       -9.68308523938266     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.112148867888712       0.117326976907574       -5.56266366565092     
**************************************************
     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
--------------------------------------------------
  2.862317184605022E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94517603233721      -4.223088462770171E-002  5.712938076569085E-003
 -9.252993493356998E-012   7.78917330109780      -4.664077800023861E-002
  2.551833445223139E-012 -1.319169068661179E-014   7.96217366313428     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.03975254719104        5.61509649464211        3.39189967547983     
  1.799932508639975E-002   5.71558641413733        6.78646356151808     
   4.05518291902566        1.67232486139106        3.17267411893186     
   7.87575256696524        1.95140481021146        7.44664279489506     
   7.87761549922531        1.95814250023855        3.20212843244225     
   4.09728915165793        1.96064524367125        7.20537822324684     
  0.269843179181033        5.78969652844441        3.15025491150814     
   4.07995327067616        6.01743468819847        7.23111534743066     
   2.07281214289874        3.89413940232706        1.28702913400600     
   6.07147257435148        3.86937087027811        5.32034248170719     
   6.08850271185580        3.90320924509333        1.30488402287284     
   2.15554957613400        3.75886906500998        5.31209343289928     
   2.00035578179834        7.67442075292564        1.18897401636869     
   6.05691015726371        7.74381544579213        5.24748774765022     
   6.00009136357021        7.67287490208632        1.33845346363522     
   1.99892681743427        7.70866095271315        5.25353930827549     
   1.87674951643446        3.56428736757214        3.53743642728692     
   5.88231801172740        3.79062402560463        7.32211142747329     
   6.21377167138207        3.68886484052436        3.36397367251099     
   2.10060710053516        3.52434050733630        7.31222833334545     
   4.13352401547079        3.62593347704905        1.64905477126372     
  0.192695142062533        3.60013073343717        5.46711024191568     
  0.159296878672211        4.08990726800486        1.08984025308849     
   4.12478395884497        4.40928446260538        5.38748696245858     
   6.16800918671496        7.68101668015621        3.25279162339890     
   2.41245965373143       9.001324192604221E-002   7.20909771610395     
   1.65001354987379        7.72275606552498        3.12920705458646     
   5.89246000252070        7.73954208637796        7.31726839122038     
  9.596340709111027E-002   7.40604194942428       0.822619206278639     
   4.17265897161555        7.42123133325493        5.20523012856489     
   4.02696560273277       1.760793302847514E-002   1.48549982910366     
  0.152241729974512       0.181368596622229        5.47325287009323     
   5.64430833438622        5.75766989990239        1.54869816936648     
   1.94458158902879        5.73634523255644        5.38582158086457     
   6.29990121727130        1.92292586155764        1.53128622524214     
   2.81857654808621        1.97111746084312        5.24581073967957     
   1.64924410749552        1.85980453115890        1.09604337513016     
   5.60106814466274        1.90812429167099        5.15245902799949     
   6.25896593870596        5.75408841501128        5.09984392334713     
   2.25993957176043        5.83384133013456        1.51223000273964     
==================================================
     Total energy (eV)
--------------------------------------------------
  -275.165501699874     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.224414185913060       0.671334090962867      -0.585949672420641     
  0.217953236265139       0.466270502757103        2.03771312856572     
  6.466801199274319E-002  0.673928749462339       0.503701391586999     
  0.240348379615718      -0.517433426492373      -0.426103891569046     
   1.13290156883321      -0.674094450850750       0.972181379148040     
  2.730316295197988E-002 -0.290223794864573       0.864368071148641     
  -1.06492915642656      -0.254620091451296      -1.747103012568011E-002
 -0.150372750357443      -0.516159636682200       0.438566464326375     
  0.785062750971359       -2.19528727208999       9.020624765201557E-002
 -0.874325100099123       -1.70241814487083      -0.892404837272471     
 -0.805395770887016      -0.759754820825901        1.64272237564913     
  0.883186409441969       0.365333591698307        2.51853481063487     
 -0.114640572425985        1.97300595676713      -0.417975944803593     
 -0.268278046759025       0.186763897076443      -0.188365985615400     
  0.970032624445912       5.988300105303847E-002 -0.992813526801960     
   2.84798018198954        1.36271949949971      -0.650477867838672     
  0.138556750055730       0.958429728864745       -4.07623169831809     
  0.347327141723316       0.352085862298650      -9.284817342966997E-002
  2.748734412698354E-002  0.997223750508774      -0.417571607759058     
  0.646572353835818        1.16951728915514      -0.228474760118007     
  -1.39416120476715       1.686172582422299E-003 -0.719169865819875     
  -1.17111567277780      -0.386523089528842       6.275900155542166E-002
 -0.792756822557388       0.636148654691825       0.260656840070071     
 -0.255832437551165       -1.63482844499416       1.731674824313512E-002
  0.623276311508004       0.233908467212327       0.735242887129838     
 -0.539775822694135      -0.732358475819728       0.689956888216272     
  0.544121014494506       0.616761772242607        1.02591091830077     
 -9.348211217637352E-002  0.128528604659948      -0.603164728179628     
 -0.180156916094203      -5.837054615366313E-002  0.561905092192672     
  -1.53563417970002      -2.859476289942789E-002 -0.704542216053914     
 -0.790906129182149       0.321743249703554      -0.259389578992226     
  -1.00690911768721       0.487479757180239       0.130290564272935     
  0.771748061849047       0.114895937974419       -1.09429371492907     
 -0.461761686749393       0.391163198769452      -0.467632050079964     
 -0.545233875696599      -0.614530305363322       -1.63002681002486     
  -1.78428644710308       -1.22281387112611      -0.110942500221876     
  0.792727108582180      -0.118191130510645        1.44159217043171     
   1.18904293855898      -0.157284898791275       0.820405302590343     
  0.960552769425487        1.19789754049063       0.131268513106486     
  0.395457975894707       -1.50194691931399      -0.366431179828495     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -33.2151982702619        9.63404329445983      -0.965348782230725     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.522409174557851        4.80864641744167        6.67784492828730     
**************************************************
     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
--------------------------------------------------
  2.862317184605022E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.92473050217757      -4.358127806367765E-002 -5.054572373212075E-003
 -9.253986505904665E-012   7.78873757389232      -5.201701649621243E-002
  2.551636378907684E-012 -1.211487389397305E-014   7.96181703381813     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.01322834356610        5.59782684668913        3.38422648258564     
  3.800729002912676E-002   5.71379504403371        6.78672723930233     
   4.03808658624430        1.66957555596803        3.17141135911828     
   7.83427426236044        1.96049873240898        7.44819074409824     
   7.87724253044692        1.93272423600283        3.21255040636977     
   4.09440998318369        1.96252972814344        7.20464679485112     
  0.281951740887012        5.77783451732509        3.14419280283177     
   4.06742024027517        6.02766599943142        7.23430848614342     
   2.05944924788921        3.87710716650193        1.28716781272950     
   6.06145157151615        3.87141913694146        5.28364474017593     
   6.06245468374324        3.89580546685390        1.28209108161746     
   2.15518104307051        3.74173696432346        5.30249280286928     
   2.00567608466927        7.69849171500599        1.18049113975463     
   6.02690837019051        7.74546395968568        5.24329437735217     
   5.99774244409601        7.66331164354730        1.33370714636051     
   2.00122391357271        7.72157204023363        5.22595382536048     
   1.84837857644319        3.56687561574403        3.50561578563546     
   5.88579657571339        3.81425190798450        7.30820583926507     
   6.24917255696064        3.67990716560133        3.37197452880096     
   2.12428684628858        3.53858716158928        7.34140288575508     
   4.10806708417851        3.64188310897050        1.59362354493807     
  0.150626722072270        3.61191889380635        5.50423516265720     
  0.133685846765360        4.09782914313343        1.08890523672855     
   4.11325888631254        4.37713438030184        5.34192138461617     
   6.22128671405687        7.66820337609284        3.23045797732700     
   2.41633850719603       0.106403379937117        7.14223983511561     
   1.61938824305776        7.69340310085071        3.09197888775829     
   5.84421252622597        7.74486427207462        7.26612741570783     
  9.391883827253675E-002   7.40148928076416       0.860121553251172     
   4.14248573471317        7.48880238154971        5.11276664828702     
   4.03197091502632       4.312490105035431E-002   1.46349268040977     
  0.132420578004427       0.111582060738575        5.46171937025477     
   5.63998299415147        5.72404446100364        1.51057137613871     
   1.98454276725738        5.70905626138669        5.38713203681364     
   6.25317588630497        1.90648702805552        1.52225261580629     
   2.88708987672088        1.99339957925800        5.28753879140164     
   1.69513024575695        1.86251810519974        1.15986645568409     
   5.58855000259552        1.88418944231312        5.13294263145726     
   6.23270732702461        5.73914704702367        5.09714027040606     
   2.28808440054873        5.81525352200543        1.41589784822406     
==================================================
     Total energy (eV)
--------------------------------------------------
  -275.404108804425     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.260126012838011       0.804808787478136      -0.757108378702657     
  0.224372837721647       0.500984292268993        2.01093031806904     
  0.126479035452281       0.760782608145387       0.378821476437387     
  0.460167815848877      -0.580835078362203      -0.307748358277591     
  0.774225157830452      -0.686159961052346       0.709687582306780     
  0.354265583343628      -0.202907980285481        1.26954424217450     
  -1.19505407269437      -0.358793036596812      -3.744852438384859E-002
 -0.215409133510091      -0.655406726841696       0.139723248484647     
  0.920326103553000       -1.72045323707955       0.140252401695997     
  -1.06664991762445       -2.20725746383403      -0.236985746089664     
 -0.585301990314667      -0.980114374913237        1.65155386183982     
  0.646000516429737       0.548000388278392        2.34734725206665     
 -4.046090809957031E-002   1.01791035454752      -0.631731507643188     
 -1.059466601317637E-002 -3.984897426659788E-002 -0.631041004688934     
  0.831589651364785      -5.634731602286538E-002  -1.17193365030367     
   2.82547314417173       0.820049735842185      -0.751060895875971     
  0.230572944242562       0.868657469307457       -3.30452318472601     
  0.190406168633102       0.223478236109162      -0.281170571000395     
 -0.192825210270454       0.988249523807689      -0.897172415565878     
  0.455576107461693        1.05914839325449      -0.666219546706527     
  -1.17299023790400      -0.250391731025091      -0.311717501417497     
 -0.443704092243943      -0.528945939219908      -9.094500601913097E-002
 -0.641061403909081       0.423121466055311       0.224400067510599     
 -9.710292089106480E-002  -1.38339566175259       0.215548933043068     
  0.452929543912831       0.149068302071630       0.858258209551861     
 -0.601737148226729      -0.586283017264709        1.49472798623292     
  0.855404526762508       0.708641066329591        1.30034141756707     
  8.351321157109436E-002  0.151046152903254      -0.196888354265610     
 -0.228388951211873       4.175606617093078E-002  0.256479411583491     
  -1.53672581720955      -0.505350519198935      -0.661953308225658     
 -0.812839873891242       0.202231816119367      -0.265592244648733     
 -0.813861820022403       0.648339605351024       0.217785581674688     
  0.586985652554039       0.875743854300556      -0.833574630741196     
 -0.671544061101741       0.951204041620923      -0.515476840242452     
 -0.283144698795646      -0.511472702067565       -1.40423082600343     
  -2.45437482940584       -1.29310380171973      -0.895297124917693     
  0.309212774858529       2.606420524630705E-002  0.990505254778545     
   1.34194026920123       0.199129665510611       0.824927922846448     
  0.852231550053181        1.63532587688482       9.396640380083163E-002
  0.276249707538124       -1.05816014088879      -0.276602131734304     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -24.7185145358376        15.3767042808401       -4.51561553287716     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.146425921417830        5.99591964931300        7.74454989840014     
**************************************************
     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
--------------------------------------------------
  2.982564218501482E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.90288228635436      -4.450246796957249E-002 -1.379130886506867E-002
 -9.255700586997800E-012   7.78861767036576      -5.780894813386140E-002
  2.551774181301095E-012 -1.319122070748869E-014   7.96258815737957     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.99040411500683        5.58233187157481        3.37537316984467     
  5.810609339994547E-002   5.71393269126925        6.79300196358553     
   4.02288834567027        1.66771598041544        3.17221084069403     
   7.79304592167307        1.96905191118046        7.45265371410726     
   7.87699367572885        1.90822439688747        3.22743484329717     
   4.09144434986848        1.96322850540665        7.20872753261931     
  0.289483944911384        5.76657774291714        3.13745070286957     
   4.05577531186821        6.03548992697337        7.24055678212768     
   2.04974118085050        3.85635139326136        1.28985830417178     
   6.04794660001758        3.86993844728502        5.24755975835412     
   6.03414641829740        3.88582546530945        1.26308358204375     
   2.15525120047632        3.72822839121103        5.29902119584010     
   2.01349144863532        7.72623944637409        1.17148787070709     
   5.99702012652459        7.74736224080083        5.24020157326227     
   5.99533950123983        7.65534786660002        1.32810496114323     
   2.00934138436058        7.73653874393203        5.19808053086290     
   1.82330601497141        3.58621204539836        3.42353722913749     
   5.89125101872741        3.83529128552468        7.29390954305831     
   6.27986614191179        3.68495734913122        3.36958636486170     
   2.14858672979288        3.56900293611224        7.36225135931473     
   4.06654478198294        3.65250375299646        1.53566294841093     
  9.927943190449653E-002   3.61766136683758        5.54324341804276     
  9.565140163292198E-002   4.10660752927727        1.09147141951161     
   4.09902526514950        4.32223009776734        5.29992296177341     
   6.27567537184804        7.65923562952350        3.21548022213626     
   2.41377597756478       0.112968157101830        7.09671505850693     
   1.59928526645295        7.67405367090568        3.07233006936010     
   5.79665649150288        7.75416335712724        7.21495095182778     
  8.672764464540184E-002   7.39341218731117       0.900586615753236     
   4.09264827133437        7.54889964198161        5.00864129666968     
   4.03116083316003       7.220696499387927E-002   1.43793443764953     
  9.754680037134306E-002  5.512461858333825E-002   5.45787471654221     
   5.64521423311248        5.70238489510101        1.46360565827522     
   2.01020022983752        5.69139764628733        5.37813798127815     
   6.20458065230204        1.88278378291739        1.49455002252583     
   2.91689857154647        1.99567872209192        5.31683334744378     
   1.74522671954255        1.86813507579112        1.23944948463310     
   5.59059046249304        1.86401211190518        5.12605118279082     
   6.21705894658028        5.74286661667908        5.09652457409884     
   2.31894424996578        5.78030616518816        1.31872158635890     
==================================================
     Total energy (eV)
--------------------------------------------------
  -275.800662421279     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.246602597285697       0.851454847205355      -0.843135840829323     
  0.231759715066422       0.499220338442066        1.95379626667565     
  0.146838880655328       0.835904465426031       0.317670331713229     
  0.610597021928516      -0.620000186620531      -0.297120991909850     
  0.480638893849198      -0.641001944122300       0.502668459482400     
  0.566102872134932      -8.989228876316900E-002   1.52366539316811     
  -1.24748957980015      -0.419919069245204      -1.451884562605236E-002
 -0.288357564621931      -0.867163195322295      -5.988632326421794E-002
  0.783793732744709       -1.20392381750666       0.159792514557468     
  -1.23476622332905       -2.20964746808928       0.411495395875637     
 -0.553262329171834       -1.12763532105486        1.57629913674296     
  0.155593315981266       0.584851088510593        1.32921020082855     
 -0.113166008897202      -8.569806936663101E-002 -0.683530005837710     
  0.100138154836669      -0.239257440365109       -1.11743583141297     
  0.683819491355393      -0.139011415478671       -1.24205292030313     
   2.37195215536405       0.552032705446640      -0.812661721903141     
  0.414860227287474       0.849334712130927       -1.62089508680192     
  1.722554277422983E-003  9.994659028940657E-002 -0.414900754117177     
 -0.380236720986125       0.884872953540671       -1.27258766759249     
  0.227869824376993       0.757401206311822       -1.01184161018288     
 -0.749840398225435      -0.444723214543521       5.321146616004816E-002
  0.464919987377694      -0.629401709301392      -0.311367220281133     
 -0.104503968275351       0.211306274343389       0.128365933346336     
  0.125770301647919      -0.975543828371359       0.287957391579482     
  0.143938127136817       9.813618719306674E-002  0.836997599856335     
 -0.577187356418786      -0.449114412923859        2.00834130494102     
   1.14522164949775       0.717521358495570        1.39611426443785     
  0.182084809675511       0.128719394395679       0.168142593692284     
 -0.234804001387975       0.175012292275871      -2.192669426611860E-002
  -1.13748704770459      -0.833751151641010      -0.614778391992276     
 -0.616477196834289       3.943834439428005E-002 -0.250333857774086     
 -0.325487082456328       0.734248823015687       0.297022070270326     
  0.340847545821090        1.31759717603973      -0.487220009980195     
 -0.792607318847231        1.09327299739940      -0.560320716286927     
 -1.400889494108459E-002 -0.222251671906107       -1.06039719712556     
  -2.92860012218745       -1.12293862143294       -1.49236252841580     
 -0.108930877967119       6.611061233065964E-002  0.502563315951659     
   1.30186246739127       0.491014468217504       0.713279175883274     
  0.594888182441779        1.49998202747105       9.879946971781556E-002
  9.043571371941668E-002 -0.168162018400866      -7.089374019755816E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -20.3810921846152        20.4459634373161       -9.81243981101055     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.39650534943024        7.00769032906539        7.17491244095805     
**************************************************
     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
--------------------------------------------------
  2.982564218501482E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.88091595796921      -4.350507608475391E-002 -1.955150564636501E-002
 -9.258379813876842E-012   7.79080380772949      -6.206194313461368E-002
  2.552638357848320E-012 -9.967271389983948E-015   7.96409696753379     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.97009096863896        5.57200729883159        3.36760313298093     
  7.922359852995828E-002   5.71888421200726        6.80595346751863     
   4.00801839811769        1.67101976021103        3.17544082778365     
   7.75234448769485        1.97848973857153        7.46224143117494     
   7.87807088984218        1.88383974587011        3.24784807917078     
   4.09040297989100        1.96530898495780        7.21964446991336     
  0.291573782995844        5.75688334912170        3.13277359943348     
   4.04341757599154        6.04318047283326        7.24922609466488     
   2.04072093850999        3.83425306541224        1.29550421799295     
   6.02871914217768        3.86645484557580        5.21622765258382     
   6.00283519978929        3.87595791638218        1.25190820379755     
   2.15521330627547        3.71923147517034        5.30158949148666     
   2.02119874839842        7.75843959245404        1.16481398514641     
   5.96864233405315        7.75103023680852        5.23946308723505     
   5.99351866219086        7.64992794510411        1.32211230602278     
   2.02221040574045        7.75666014069555        5.17073293058935     
   1.80302657103803        3.62588333481967        3.31986758075581     
   5.89610494287822        3.86110635505958        7.27194085317296     
   6.30533973606324        3.70673133354367        3.35289297660220     
   2.17615296912841        3.60977508113899        7.37311141364325     
   4.00995050191142        3.65576111895284        1.47911947448836     
  5.362892219642879E-002   3.61531130140754        5.57880085165410     
  5.155146435697507E-002   4.11692076999608        1.09744905585623     
   4.08527544481239        4.25167802897943        5.27034798765775     
   6.33362481202689        7.65453430152020        3.21323104678458     
   2.39942564479733       0.115567138248812        7.07543495662561     
   1.59749331946925        7.66452073738463        3.07615472743072     
   5.75138145301970      -2.134891785965585E-002   7.23839982610230     
  7.612654771161413E-002   7.38614124042130       0.941692193404866     
   4.02797582037575        7.59952862663499        4.89812065243489     
   4.02911689098984       0.100639688638356        1.40963484903846     
  5.223364147510034E-002  1.136759577719565E-002   5.45797512829741     
   5.65448229343760        5.70450968060970        1.41677561036565     
   2.02152656694805        5.68844885503380        5.35939302834849     
   6.15891793637622        1.85416990494270        1.45446205204549     
   2.90290976189490        1.98316575041465        5.32723991436619     
   1.79637593940940        1.87262417548761        1.32851189410639     
   5.61233087906932        1.85389303551421        5.12917121741951     
   6.21207781017116        5.76805631827374        5.09847413232510     
   2.35029309556496        5.74699583110865        1.21890860631799     
==================================================
     Total energy (eV)
--------------------------------------------------
  -276.120083417514     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.206362637939244       0.824840481731698      -0.889585817248947     
  0.222302220326226       0.445588733976459        1.89903313633310     
  0.195092847693738       0.861402513298667       0.200764150142762     
  0.715043547818960      -0.635907334743464      -0.366925547365839     
  0.252146810965035      -0.498270486576737       0.366987899330666     
  0.549704342419572       2.786564178601090E-002   1.45736529340321     
  -1.24087831780177      -0.352523577219230       1.561381221905075E-003
 -0.350820909855608       -1.07463296157046      -0.147030747026744     
  0.483225702771732      -0.485038009003120      -0.106083690509451     
  -1.21937348697753       -1.72301126933572       0.931372776114835     
 -0.681229557540113      -0.955388564446436        1.38969589927626     
 -0.457274383467956       0.720371280254911       0.508170293079683     
 -0.221716902068951       -1.17588507814467      -0.581054573042398     
  1.640514517668865E-002 -0.441122486104836       -1.63912791767714     
  0.560091191187301      -0.162231872077618       -1.03481843861300     
   1.55013213640385       0.314709130658573      -0.707949600071553     
  0.545877554273646       0.780140012533044       0.157502598011033     
 -0.189575338148702      -1.390828522717957E-002 -0.251621348574570     
 -0.512562513072103       0.702743399615545       -1.47784448809506     
  5.647461625318110E-003  0.344610570408211       -1.39420768370935     
 -0.122411147320042      -0.557088692124310       0.376558775950696     
   1.23403813663587      -0.649176462739536      -0.527715640043689     
  0.636553495385235      -1.830313938989446E-003 -1.279597110989906E-002
  0.331296898768931      -0.474758744144774       0.161987432175450     
 -0.276793883952393       8.137156715431165E-002  0.473736579955149     
 -0.482966061955642      -0.309304192441526        2.21017145363267     
   1.32334330784430       0.678889687667242        1.14687307204998     
  0.209410293742104       0.113043974820444       0.617819171143712     
  2.616782870737360E-002  0.299815239342452      -0.291670479572668     
 -0.381979770618630       -1.02712432356948      -0.393047875063805     
 -0.574315745599078      -9.836605282061581E-002 -0.163348067564919     
  0.475024302761296       0.884891735071079       0.392767899347274     
  9.183489469233175E-002   1.15939670023964      -0.241995103255224     
 -0.779537411094024       0.989188440479626      -0.596325262069790     
  0.198676136377236       0.223623722368713      -0.718441214980189     
  -3.00732538769823      -0.996930337714092       -1.61910156574694     
 -0.450412031533421       4.503552475774177E-002  6.577065611671436E-002
   1.04435165297862       0.759413967511814       0.528493351117656     
  0.217696024818802       0.713915190250039       8.151610696827340E-002
 -0.151245439647983       0.655909603792468       0.193533466570339     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -14.9110268747551        22.4832948489609       -13.8449453034842     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.10895197472447        7.77268737415374        4.22367070863074     
**************************************************
     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
--------------------------------------------------
  2.982564218501482E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.86067052155810      -4.389761836732992E-002 -2.391193148994810E-002
 -9.255559239434273E-012   7.79387643845273      -6.648708990314206E-002
  2.551773502155971E-012 -1.039366782030151E-014   7.96360283593867     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.95127167217506        5.56485632866444        3.35905566737837     
  0.102056406209653        5.72772243596644        6.82188039495030     
   3.99647126820349        1.67922074415718        3.18066771714623     
   7.71486093211976        1.98530959535061        7.46996299011211     
  1.973937129139802E-002   1.89905026998408        3.29390758366117     
   4.09241152608083        1.96747513911744        7.23240445845087     
  0.290768470721888        5.74908258023375        3.12750563220147     
   4.02924708056140        6.04736018953344        7.25804916671531     
   2.03326083447646        3.81276793988291        1.30127606967132     
   6.00773719132610        3.85998891716237        5.18714929957585     
   5.96891609673450        3.86209876773704        1.24573827807731     
   2.15452427165731        3.71327459365279        5.30609981854709     
   2.03086870100816      -5.578221514231613E-003   1.22488799929012     
   5.94183224793673        7.75304608068645        5.23359217447742     
   5.99427913496809        7.64357993044804        1.31409157937052     
   2.03832162411560        7.77740392923001        5.14018917057572     
   1.78923337165904        3.67920674500707        3.21917519853214     
   5.89555155260619        3.88886908201924        7.24089276339806     
   6.33082709148689        3.74164959693043        3.31746948468132     
   2.20304650882902        3.65613466125365        7.36393068152436     
   3.95033633838379        3.65447954429338        1.42794711653366     
  2.195216060308783E-002   3.60436331683010        5.60424121201611     
  1.413727967916894E-002   4.12609410069880        1.10582921616955     
   4.07607087288976        4.17427486389631        5.23848842463213     
   6.38661210000009        7.65225916412069        3.21972956308214     
   2.37701613747834       0.111828014762627        7.07946477541071     
   1.61566657041531        7.66293145438094        3.10351380566472     
   5.71293332336722      -9.278051774448699E-003   7.21586352836778     
  6.205397903710813E-002   7.38615747350523       0.978804019365316     
   3.95876771451249        7.63273696235290        4.78299202776097     
   4.01977113576797       0.125096031735251        1.38274806113587     
  1.276189980263371E-002   7.77226161487307        5.39380051711074     
   5.66177470091571        5.72812847648966        1.36658784046657     
   2.02015419593330        5.70303633015031        5.32958707246533     
   6.11642487371330        1.82930606975619        1.40664793341308     
   2.85007206257262        1.95556738978446        5.31165558559082     
   1.83818041130581        1.87522086690471        1.42072692490585     
   5.64804257917751        1.86115010248873        5.14326759414638     
   6.20999376859999        5.80386435830970        5.10524269699228     
   2.38153556827905        5.72474282608938        1.12399212955255     
==================================================
     Total energy (eV)
--------------------------------------------------
  -276.178616877951     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.165095210851488       0.783794765132233      -0.947321123384304     
  0.194965853436153       0.335206341498070        1.80769339547586     
  0.285898195325179       0.890873542649163       6.370745127063555E-003
  0.788802385460836      -0.629294534957450      -0.485691941814810     
  0.110068658734085      -0.251169258312268       0.299402185434313     
  0.299809871055790       0.126427615853319        1.07902058289920     
  -1.19818156809484      -0.190512263899491       3.300744485654938E-002
 -0.336687819439884       -1.23141393825226      -0.235877604780751     
  9.977258512383735E-002  0.385414046651672       -1.03238235948633     
 -0.945339985232360       -1.08426353084307        1.21132809116188     
 -0.716445185686715      -0.416822300180081        1.06232771186635     
  -1.01193146026781       0.928932303861245       0.168168721270326     
 -0.397961229127907       -2.05324602076136      -0.387668968314837     
  3.174323903854780E-002 -0.459592365005897       -1.98664657692441     
  0.252433702846793      -2.413237200265409E-003 -0.750224176954797     
  0.546143036853759       7.831016617090437E-002 -0.180256238867766     
  0.522914275371160       0.684516208820199        1.89112832091903     
 -0.365020991088468      -0.118466235649741       6.199150299606421E-002
 -0.636758328046688       0.483169070731132       -1.28118989243587     
 -0.157080032628265      -4.102068832520363E-002  -1.69687360552790     
  0.815107541913653      -0.644778874327855       0.624572755691058     
   1.78293894890587      -0.540322131063762      -0.735233008028481     
   1.12627939217298      -0.176766589557093      -0.189830284216961     
  0.307938135868024      -8.242044402297344E-002 -3.513673623748376E-002
 -0.721835747778893       0.106003591001461      -2.819384546099975E-003
 -0.397177755309731      -0.179644335253095        1.85525277930166     
   1.31975800130342       0.595499785351880       0.652117249715139     
  0.183913305209826       0.107092288574761       0.882761391845313     
  0.502655907236636       0.392076227445945      -0.497338315752238     
  0.657804419947270       -1.11506186511273       1.192283441719886E-002
 -0.443083069502788      -0.168538399478227      -3.364807440088501E-002
   1.15105156684983        1.10258902282217       0.497743527898189     
 -0.125104844308462       0.429499377349364      -3.360485922669296E-002
 -0.640397069821198       0.754447154131750      -0.603748939991278     
  0.323357914365932       0.625747359887050      -0.380276187371712     
  -2.67804892534791      -0.929755025022269       -1.29774632857124     
 -0.682261549833307       3.347918342384402E-002 -0.254824745041076     
  0.642602369811220       0.703855583158925       0.292355193285067     
 -0.167534272058845      -0.292506126490315       3.828518654292366E-002
 -0.496004074208564        1.06066427293010       0.575285305119305     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -5.38813721111487        25.4223658397963       -16.6950672056497     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.71589131754815        7.76770591187991      -0.431045882097562     
**************************************************
     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
--------------------------------------------------
  2.982564218501482E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.78441904176094      -3.448345241176189E-002 -3.852830627110365E-002
 -9.165414747052575E-012   7.81736504317385      -7.072776244866284E-002
  2.561878585428572E-012  3.526799878902733E-014   7.94495333077398     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.87355027016410        5.56314415358594        3.30803139134008     
  0.213954797385518        5.76349804693187        6.93239169817816     
   3.97353830640053        1.75713531042260        3.20060829879288     
   7.58966554015610        2.00830622245728        7.48356023627855     
  0.113861041774469        1.76737242139197        3.42302767823121     
   4.09879840546668        1.99434354681100        7.30304506325950     
  0.254678673917203        5.72688209710491        3.13458072419767     
   3.95978764934066        6.05658518257911        7.27835912973176     
   1.99395322664619        3.75873869577923        1.27844911774677     
   5.92860460314427        3.83499690593470        5.07710224159571     
   5.82560040488497        3.81533740277451        1.23782558054451     
   2.10673768766471        3.71965150682035        5.31819795017196     
   2.06238874289821       4.900521551202260E-002   1.20761555644977     
   5.84864638373123        7.76783000616965        5.16651674963380     
   6.00932153107841        7.63801697703847        1.26343945438833     
   2.10500286193902       3.754332906833255E-002   5.10259773223818     
   1.81715115994702        3.99933537795511        3.25079427268893     
   5.80765891848828        3.99983382691785        7.11632431162628     
   6.33948678215272        3.95406752342244        3.09630839650971     
   2.26442132121649        3.79702873022301        7.14074179223161     
   3.94039723290328        3.55127782979691        1.32895938855300     
  0.175903718078013        3.49779321225372        5.55027675180108     
  4.154143683371771E-002   4.13303030946539        1.11899865510498     
   4.05119409355366        3.85730278454615        5.06867919457739     
   6.45597172118896        7.68209857720875        3.20582002799576     
   2.23706484674797       7.787170112856311E-002   7.25036282368869     
   1.81926841972505        7.74284859981872        3.20657529279800     
   5.60852737035849       7.980684526705115E-002   7.25552014230456     
  0.116556972253271        7.45810136924431        1.05138920051316     
   3.93597497976534        7.59879225658845        4.35646699437343     
   3.96720641760437       0.219967456107891        1.31481663867772     
  4.491386323025771E-002  4.717248412589157E-002   5.55221436713176     
   5.64570080670535        5.81091896873564        1.17158677748958     
   1.94224441200904        5.83447310544260        5.12844779672790     
   6.01999739768687        1.83629373904751        1.22631155270253     
   2.30422015099246        1.80703094540426        5.11048826384686     
   1.88503667110884        1.89014325476922        1.73451558434271     
   5.82048012431434        1.92482687805666        5.21197568678238     
   6.13146316900881        5.82080596955723        5.16692866984647     
   2.35585801271427        5.83842774723601       0.920467623911984     
==================================================
     Total energy (eV)
--------------------------------------------------
  -275.366454784209     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  4.212450779743630E-002 -1.622102825039030E-002  -1.11090866643933     
 -0.227488423618858       0.246465880335461       0.772146672044921     
  0.417072141826418       0.827480412658458      -0.267561549547013     
   1.19672358714308      -0.736821532424737       -1.53874104812837     
 -0.167530326677148       0.888617214474079       0.361524532373185     
 -0.371898434013990      -0.156313224589112      -0.342916887168852     
 -0.623759592349380        1.01051883387097       5.629112361181832E-002
  0.576002829612314      -0.917687273348353       -1.01692362112305     
  4.440313434760523E-002   2.27149802320156      -0.730322430043623     
   1.73265837359115       0.651219797162095        1.64689658382393     
   2.24028285514042        1.63329573841252      -0.845624245044315     
 -0.927305120928821        1.69136782448644       -2.68133831688930     
 -0.394607423787430       -2.50279109160911       0.901588310787825     
   1.74908458012524      -0.436019018464189      -0.980514585155316     
  -1.60721038772964        1.38765611753832      -0.280252559198729     
  -1.44495626562845       -4.22584067398824        2.81223795355162     
  0.891803350452121      -0.845576744977880       0.185530729827797     
 -0.249949425582646      -0.647409863669835       0.529411902928103     
  -1.30798213679062      -0.853323904811587        1.29188074180932     
  3.586196602846214E-002 -0.387497417481469        2.27229338853451     
 -0.747740375022983      -6.140419212556355E-002  0.608283401270533     
 -0.686043799092935       0.570453832721145      -0.609929597641287     
  0.703402763495168      -0.415977259366565      -0.711328868297048     
 -0.605353202784836       0.321271254762462      -0.696684464193747     
  -1.13098451585240      -5.165204615917428E-002 -0.257513062941044     
  9.359831615534549E-002  0.744678950941372      -0.666825629446467     
 -0.700252454588024      -0.498384896578449       -2.43675815739056     
  0.214403891317308      -0.310940738462791      -0.772450746054752     
  0.846118104826585       0.191555938383935      -0.499854084243769     
   1.59500951090591       0.289860110356725        2.20543085327353     
  0.478467739398531      -3.221864000330204E-002  0.397300302852821     
  0.316507737287679       0.610892525318245       0.361644684508964     
 -0.342519575076792       -1.10284711181196       0.477933465630532     
  0.203956096168489      -0.638539049453946       0.542297278696793     
  0.139955242963084       0.219766588648044        1.00957688990397     
  0.609759734957356        2.83750735359992       2.317431603066307E-002
 -0.612402166090513       9.981839600941594E-002  -1.12975930867348     
 -0.545897845541677       -1.22476538677228      -0.211906177780245     
 -0.425112286965286      -0.202328562485309      -0.180561883374020     
  -1.00747503347107      -0.233161210049638        1.51125830195368     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   35.0669419120752        46.8409135924359       -5.06141197612760     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   7.27543638324250        6.21941143644400       -7.43395825356856     
**************************************************
     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
--------------------------------------------------
  2.982564218501482E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.77089827467782      -2.681536299071026E-002 -4.230809747967879E-002
 -9.178914690820377E-012   7.82614505114609      -7.026902867049244E-002
  2.560447006242762E-012  3.309307149306097E-014   7.94051639661654     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.85632598371747        5.56909926349245        3.29430898457990     
  0.236785687400427        5.77390197721976        6.96243988705915     
   3.97516507932044        1.78554240795042        3.20504179550002     
   7.57229606084388        2.01488590650273        7.47629886958512     
  0.133014730349847        1.74217490888514        3.45458489962868     
   4.09958792296803        2.00415727845634        7.32307752815135     
  0.239481137610758        5.72893230321294        3.14123746810725     
   3.95119757318754        6.06099095825268        7.27533318166434     
   1.98382898735272        3.76456096417965        1.26245970992510     
   5.91980838616875        3.83810462635158        5.05754289360542     
   5.80550015350263        3.81702291489926        1.23497010597098     
   2.08632682523469        3.73195231906405        5.31046796903907     
   2.06427183695736       4.557770894733964E-002   1.20935337984588     
   5.83798849263363        7.77543581237214        5.14350507065863     
   6.01028447484072        7.65294354492442        1.24955278232735     
   2.11264379640050       3.409255782066038E-002   5.09290823883709     
   1.85143948802631        4.06063251085167        3.32358135926988     
   5.78091438301892        4.01193046001181        7.09408444663092     
   6.30763522703269        3.98631453050837        3.07630970219525     
   2.27587737894051        3.81488190540270        7.13165305730433     
   3.96444997653095        3.53066911379431        1.33397591003141     
  0.225033875914287        3.48473278000757        5.50393973084263     
  8.088528222072944E-002   4.11801227228309        1.10410622866919     
   4.02950302370428        3.79562302033513        5.00402967421886     
   6.42827107065971        7.69315577005004        3.18897770463586     
   2.21233831932392       8.343534165530886E-002   7.27398738213836     
   1.85807266830661        7.76409097708228        3.15197727130738     
   5.59420173323576       0.105006599885388        7.25983072865706     
  0.166717512004588        7.49143319489091        1.04295172825775     
   4.01091949627360        7.57648575491684        4.32911498507502     
   3.98030436250787       0.243667269801361        1.31530568753477     
  8.619528735090191E-002  0.106484984239331        5.59202337391200     
   5.63346747599623        5.79339732676040        1.14081187380154     
   1.92875953003213        5.85415302425021        5.08537982287246     
   6.00977780851243        1.85177637636648        1.21450527287830     
   2.18067977480182        1.84707774345170        5.06046155007694     
   1.86762972861799        1.89585051982797        1.76579182601769     
   5.84683962264863        1.91416939914369        5.22394726888466     
   6.09685093206148        5.81330724536839        5.17817677242919     
   2.29830688552466        5.88119217255479       0.945021815655905     
==================================================
     Total energy (eV)
--------------------------------------------------
  -275.286232952603     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.112778388622055      -0.160951359414646       -1.16943978214273     
 -0.374546891453832       0.345916804741790       0.537223390244351     
  0.269705841509287       0.564845189813069      -0.141854544349153     
   1.26669964203679      -0.817824478120257       -1.71205443698110     
 -0.319650806901028       0.944849932401600       0.255310907810172     
 -0.433967423575593      -0.238707231851002      -0.556041426474517     
 -0.495090819432153        1.05273244116371      -5.153634439169233E-002
  0.513469971116577      -0.808814541579377      -0.843262081383842     
  0.584393730844749        2.05481692667085       0.120859467630522     
   1.48654522137185       0.429004651437607        1.73664506817069     
   3.04899825296879        1.77416011611208       -1.12194971956062     
 -1.166202263740956E-002   1.87261106158256       -2.72299102807627     
 -2.800327546107976E-002  -1.94166726654439        1.27131780524546     
   2.14025278277948      -0.491171696654141      -0.571515530135387     
  -1.57806118509781        1.15015631245149      -0.361344070174571     
 -0.960323495688961       -3.46147576001768        2.25273574782394     
  0.607246068349446       -1.16251161888005       -1.15951555392401     
 -0.149258971163523      -0.738937761542891       0.520208968355741     
  -1.17158271259739      -0.935263500878338        1.44597318759861     
  0.115697976886785      -0.263110152205494        2.50703116915315     
  -1.76666111532111       8.352640389482628E-002  0.619996125813989     
  -1.99110064335774       0.729419513731581      -0.221919252338156     
  2.809356085312178E-002 -0.292276122435066      -0.595774891173651     
 -0.178052963442859       0.349447865540260      -0.536253514430014     
 -0.780506345139231      -8.404873674601845E-002 -7.909848033834389E-002
  0.329444096266295       0.783807688705057       -1.44274482039935     
 -0.569290668269115      -0.685066615677645       -1.10434996364531     
  0.326837439484598      -0.540511986590663       -1.02936166427844     
 -0.236686780507014       6.914804681149536E-002 -0.434731765172210     
  0.342116593819402       0.879395661937240        2.39340194647630     
  0.289194812570269      -0.169197334560428       0.364665554466160     
 -4.653992053027826E-002  0.140121827656511       0.119347306563511     
 -0.181654898365634      -0.494030048926662       0.524712144193901     
  0.265191187276874      -0.367261249878722       0.931122158358535     
  0.186605832602749       7.195668434903368E-002   1.11471705609222     
  0.922351654539300        1.37754171437842      -9.186648859888544E-002
 -0.378687511638318       0.401328900281065       -1.35457831801731     
 -0.576878543982009      -0.810529351518704      -0.297021006793495     
 -0.197765159894368       6.318867335686473E-002 -0.192474726510634     
 -0.398679242171223      -0.675056313789803        1.07555704371276     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   43.7165123582744        43.3286330537611       -2.19981037985435     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.39400488752933        6.29254808188368       -4.78352240730410     
**************************************************
     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
--------------------------------------------------
  3.017493677201242E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.75874802594111      -2.025877229648043E-002 -4.709355082955507E-002
 -9.193832569502867E-012   7.83804557293532      -7.206599951615335E-002
  2.558210872810450E-012  3.976212887726313E-014   7.93557060888733     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.84009979761352        5.57676852347214        3.27417442092977     
  0.258457969115699        5.78859745858220        6.99202325007456     
   3.97985080048061        1.81577457127953        3.20828547718560     
   7.55941230208486        2.02027417350464        7.46355512845512     
  0.149495399582029        1.72174978219848        3.48554053036095     
   4.10256980862862        2.01545065965990        7.33930349390706     
  0.224238024786067        5.73556602896707        3.14516673506784     
   3.94528605776640        6.06751437234569        7.26897723717196     
   1.97447805185335        3.77495198806046        1.24477234348592     
   5.91603351754573        3.84341228916245        5.04095150767266     
   5.79415028111651        3.82521747543118        1.22702591954471     
   2.06675356055021        3.74733646412992        5.29547182294715     
   2.06699635821265       3.874166766063322E-002   1.21327793788962     
   5.83338799662152        7.78451159683683        5.11305776309093     
   6.00693567848887        7.67152239088066        1.23436293398539     
   2.11721462843448       2.190563075643856E-002   5.08816056895369     
   1.89958841987974        4.10748250871300        3.38119783893827     
   5.75154989331572        4.01323995793545        7.07326035321773     
   6.25803097245291        3.99975991818698        3.07485225922021     
   2.29887798533085        3.82989173038203        7.15430297225247     
   3.96535693480114        3.51322894728269        1.34633764933756     
  0.242725467441954        3.48184227475667        5.45345252159042     
  0.116549370295020        4.09831718571412        1.08045667145225     
   4.00463184691700        3.74533230527264        4.92799378247455     
   6.39092131021801        7.70307684902468        3.16717948415551     
   2.19583350581776       9.745715988631068E-002   7.27276447307193     
   1.88942123990804        7.77295482030373        3.07819646452970     
   5.58603732426873       0.121879033211600        7.24824295523784     
  0.206658725668033        7.53063547860291        1.02392274335974     
   4.09206027052471        7.56892843257484        4.33396331589532     
   4.00941743934184       0.264693027848951        1.32049805499983     
  0.129835568089900       0.165558491226667        5.63291130486420     
   5.61663707390146        5.76872062111443        1.11349472474023     
   1.92086279146383        5.86815477464227        5.05461277532490     
   6.00519825742033        1.86243942194734        1.21503840122648     
   2.07372290421128        1.90712263536862        5.01116836249331     
   1.84648853208677        1.91016982800699        1.78025278882261     
   5.86714352066005        1.89291685451271        5.22998944983138     
   6.06173364614380        5.80748190304736        5.18095022699786     
   2.23509808224369        5.91590018516347       0.981838623541992     
==================================================
     Total energy (eV)
--------------------------------------------------
  -275.108544810333     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.217105406871013      -7.424082387653214E-002  -1.14764116443778     
 -0.434860894330791       0.443558395127151       0.314327434302122     
  7.921447371027475E-002  0.281576036271416      -6.328310069245757E-002
   1.31328115555537      -0.915487949290044       -1.78119188282596     
 -0.539305579084230       0.915155776218755      -1.157236453061084E-002
 -0.554311165720374      -0.334520784664763      -0.745426697227561     
 -0.328417990752859       0.908792351416906      -0.108300911666821     
  0.350413604746105      -0.719317362412236      -0.690620345204471     
   1.11336958755456        1.62334023771738       0.632811060772018     
  0.891714335394388      -4.003077538255458E-002   1.84349453452414     
   3.20954883803222        1.57499047589472       -1.24519152070151     
  0.912307050745735        1.79650258510886       -1.87737118817606     
  0.464582414206749       -1.15431021292801        1.16643949536878     
   2.66635933241692      -0.624225694217679       0.121530675798283     
  -1.46337769249345        1.01114387167994      -0.521479143250993     
 -0.703435792995793       -1.82019421126200        1.91937547885423     
  3.982384301105470E-002  -1.09064338085886       -2.24661251861683     
 -6.697326197984199E-002 -0.786841766770839       0.487906209659704     
 -0.829727341416348      -0.836606624409140        1.26900522326283     
  7.101946512343261E-003 -7.749066382446670E-002   1.71702542190205     
  -2.05351231411742       0.226896619556419       0.645819642981608     
  -2.68008669773403       0.988967858352813       0.186277634131901     
 -0.699868818578605      -8.280160589195333E-002 -0.379064548103331     
  0.176823590765263       0.517418310973433      -0.147531551662066     
 -0.352585335457555      -7.126694830910625E-002  6.730082529378623E-002
  0.602335093646286       0.666487701935888       -1.80819111268762     
 -0.357773748167605      -0.821806485241249       0.488220537001140     
  0.452247660507592      -0.742639656100613       -1.10965019350534     
  -1.26773460657933      -4.096689113672037E-002 -0.396871847590823     
  -1.15945707252045        1.06688014220750        2.02337574684780     
 -0.165941965192498      -0.439736686254592       0.339940272061090     
 -0.306414081490144      -0.323614799543834      -0.240358027603418     
 -1.127846796541351E-002  6.660962371090225E-002  0.578532300426411     
  0.309947547932254      -5.497294337322399E-002   1.12517282402799     
  0.268915630945496       0.142765016164652        1.08398890564100     
   1.35598481954148      -0.738112584342398      -9.187680082052248E-002
 -0.169500204021228       0.534640496221960       -1.39371282603016     
 -0.582398021306628      -0.147632214579672      -0.382936910502407     
  7.462933605117328E-002  0.286792497438801      -0.157907375604681     
  0.221031419416798       -1.11177613959322       0.541232231379075     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   48.4486599364036        41.9255326145154        4.26500063705449     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.57667946370466        7.23143323248737      -0.871268828687656     
**************************************************
     Configuration num.    676
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.017493677201242E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.74918948502341      -1.434622534861794E-002 -5.182587088022244E-002
 -9.206959159315382E-012   7.85102414463861      -7.417699944894182E-002
  2.557923012875189E-012  2.652373897319622E-014   7.93202764790275     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.82631789441046        5.58245658572883        3.24939959161370     
  0.274944023292193        5.80448977440079        7.02536495274979     
   3.98810816766206        1.84430430884540        3.21149820047526     
   7.55139192437488        2.02201844465792        7.44812656247433     
  0.163100263970114        1.70338252310318        3.51755988194680     
   4.10751946227311        2.02683481260047        7.35650878864851     
  0.209245941968463        5.74512050394453        3.14899266841462     
   3.94308308237822        6.07257075717794        7.26424266918676     
   1.97048211653402        3.78900244422606        1.22950914288709     
   5.91706181273245        3.84798222309926        5.03041003258239     
   5.79153931000975        3.83721506609267        1.21759081576843     
   2.04891657687917        3.76736759873436        5.27722213871364     
   2.07160314306189       3.041843444903341E-002   1.21686430854884     
   5.83814774142571        7.79300921415886        5.08322643793866     
   6.00207778502563        7.69180855179250        1.21619895116412     
   2.11945197865875       5.264867756578101E-003   5.09106328017775     
   1.94885347102970        4.13023747703879        3.41115873404069     
   5.72435339346141        3.99842610530188        7.06191497545748     
   6.19901109249336        3.99521868050299        3.09172403725419     
   2.32505213651168        3.84270563080585        7.20439101061448     
   3.94715464834569        3.50429832269100        1.36983197924185     
  0.218448395255429        3.49112111035366        5.40402260536377     
  0.135792476196762        4.07904452526816        1.05567496516468     
   3.98587125546150        3.70197062622937        4.84861931139225     
   6.34935627574050        7.71367058340534        3.14729482910127     
   2.19011820779833       0.117849292386498        7.24598216417237     
   1.92301688345047        7.76907645702275        3.01592121695707     
   5.58622722281430       0.129818720522502        7.22603425349819     
  0.223195448886591        7.56795691548765       0.998031808591858     
   4.16082564507278        7.57497151145476        4.36350427340305     
   4.04178362196146       0.277815929329130        1.33050882524996     
  0.171462979720224       0.216777461532711        5.66981578838056     
   5.60286557344928        5.75083756433911        1.09331944552963     
   1.91670574520570        5.87839152181538        5.04134846516985     
   6.00610629277653        1.87412612620850        1.23397841238673     
   1.99033313988757        1.95717175994399        4.96124434584939     
   1.82581471925321        1.93232832064700        1.77477732989178     
   5.88043986446625        1.87038684493934        5.23378739741450     
   6.03039637509601        5.80433268823301        5.18215908454215     
   2.17424964336568        5.93703288891650        1.02868058143569     
==================================================
     Total energy (eV)
--------------------------------------------------
  -274.831806780418     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.362864616561239       0.151458597512575      -0.987415069032581     
 -0.464758039459371       0.438966309416004       9.353848949703036E-002
 -6.755539186483026E-002  2.928137144599399E-002 -4.410558688344515E-002
   1.30247416452644      -0.885500390159975       -1.71103957099956     
 -0.844665883536463       0.891448685923307      -0.449195844554727     
 -0.666560344256582      -0.364955511934931      -0.846283905798982     
 -0.165679409137149       0.611624554634095      -0.126683624508734     
  0.193088462977305      -0.668633213148047      -0.638047235279517     
   1.44481833267582        1.15968192767539        1.21352062451365     
  0.357817218043726      -0.345168586961940        1.91167883724267     
   2.71514503281342        1.02674563382368       -1.07668162203850     
   1.22723830784595        1.73359200275264      -0.654180360014665     
  0.679486094537466      -0.282218611194677       0.276386037163269     
   3.49378408585663      -0.649451251265531        1.03569500959207     
  -1.22473166809617       0.952059474087393      -0.619614838494605     
 -0.687575684983734      -0.422728198532413        1.74877121522476     
 -0.614830929542290      -0.898985888040818       -2.86027938461400     
 -1.462104682957320E-002 -0.729059468641477       0.404163206336100     
 -0.377881035353330      -0.603086691153014       0.845269928280362     
 -0.196138520404933      -2.787771249446586E-002  5.054149190400103E-002
  -1.53563644972521       0.443277378784725       0.585515893589273     
  -2.53671394100843        1.25935419483774       0.477134896410210     
  -1.33048033110678       0.174633766517116      -0.188724233935303     
  0.469640067111131       0.726581796484285       0.462592143844500     
  7.795897318059375E-002 -9.992100978561183E-002  0.169328793920680     
  0.841982714199048       0.452459866873587       -1.36027535769149     
 -0.279520405345754      -0.859177778696179        1.74687701192812     
  0.552914719045828      -0.836927572784347       -1.09985748798288     
  -1.95882608675773      -6.901615354645069E-002 -0.329125213794982     
  -2.73898498550144       0.824545122273040        1.31653245766905     
 -0.445458396168049      -0.720013919021313       0.291186570333938     
 -0.559319324326447      -0.824497891623768      -0.714447075005129     
  8.657400487347121E-002  0.522926799736256       0.577549367983982     
  0.318718533757211       2.477887305097295E-002   1.22077568743921     
  0.355367756548687       0.212658786493361       0.870896741187584     
   1.96975441797351       -2.01448095754566       0.199031723157463     
 -3.706044691012222E-002  0.215917861938403       -1.35929379952256     
 -0.623201324707443       0.369229357855197      -0.399557107466148     
  0.252452603865647       0.430683136561483      -9.697634632042419E-002
  0.665015184780797       -1.35280400073641       6.549446366621295E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   51.5705119729666        45.8038830350635        8.13016692919025     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.17494828619688        7.56064280476380        3.01614767819630     
**************************************************
     Configuration num.    677
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.017493677201242E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.74369357813052      -9.157182701502129E-003 -5.790877361647787E-002
 -9.225077686745111E-012   7.86631342917554      -7.427528633688640E-002
  2.556889786377734E-012  2.784968237311464E-014   7.93146880382410     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.81550474893072        5.58944293895859        3.22317943508048     
  0.286461043797062        5.82269230956038        7.06452332841698     
   3.99950089424103        1.87509531169428        3.21597127600868     
   7.55208190570662        2.02158033396387        7.43148363081009     
  0.171697451547920        1.68828907026533        3.54917220261723     
   4.11451147099306        2.03712013968163        7.37639280076658     
  0.192003996298929        5.75896226035177        3.15645237578407     
   3.94574022921332        6.07667682542258        7.26325953619940     
   1.97283305068206        3.80711770052478        1.21639939813946     
   5.92145923270518        3.85073409253468        5.02477267649510     
   5.79955409884785        3.85181047871091        1.20603379145065     
   2.03300959928365        3.79431209247545        5.26006061385364     
   2.07818150327188       2.107317929025525E-002   1.22112506702215     
   5.85531545286720        7.80180558873414        5.05906217593542     
   5.99709843936601        7.71595639820527        1.19865916999739     
   2.12130836524993        7.85348124599797        5.02405164276538     
   1.99129924281232        4.13773864064402        3.40082950058213     
   5.69997988742913        3.96686034100652        7.05793315591558     
   6.13843012822255        3.98200052949471        3.11556732243198     
   2.34683017116433        3.85487712736016        7.25879528112779     
   3.91557719000959        3.50180640363539        1.40582488020750     
  0.154331929511858        3.51840991149844        5.36889827657185     
  0.132662455188571        4.06381750126781        1.02667115653751     
   3.97613688066799        3.66435243669609        4.77495906777608     
   6.30983980396869        7.72144553941610        3.13119917829888     
   2.19631781811321       0.143667963674351        7.20080113484974     
   1.94810525701876        7.75413152046081        2.98592628488526     
   5.59993560697836       0.122138824671301        7.19452466904434     
  0.208388917690394        7.60472529668485       0.971087713374952     
   4.19522170944087        7.59131756184112        4.41512421859776     
   4.07121361423887       0.282219818257097        1.34488729456530     
  0.199513845260532       0.251946054567844        5.70213297287766     
   5.59579195322383        5.74776827911480        1.08021666821643     
   1.91725142599995        5.88985828403396        5.04892929658599     
   6.01384491328955        1.87975899806315        1.27005400908963     
   1.93967053598586        1.97673089389197        4.91741446251685     
   1.80301071276391        1.96192822837813        1.74823467906875     
   5.88614762148726        1.85335738373313        5.23024680082984     
   6.00412389212810        5.80851126245223        5.18727281414783     
   2.12288106220328        5.94592560974577        1.08015197527726     
==================================================
     Total energy (eV)
--------------------------------------------------
  -274.784095820349     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.568216719187155       0.427773137466872      -0.790356184688082     
 -0.542917489660433       0.438865440247144      -5.194432961087880E-002
 -0.152076387510916      -0.372749910272850      -0.157083212555688     
   1.22477895846200      -0.831698286161639       -1.48529734781268     
  -1.21476216576748       0.829408600630385       -1.00604332950601     
 -0.725794460940522      -0.471895350478941      -0.862385668302856     
 -9.200460067632987E-002  0.321676535764962      -0.192849234595938     
  0.108157484997822      -0.570887582225334      -0.630377674272788     
   1.32412309238975       0.907129850177130        1.82879891736301     
 -0.269017378197555      -0.404808537611789        2.04670445804828     
   1.92669995280229       0.323984394302670      -0.738849235490969     
   1.02662259398586        1.25911233548918      -0.141002563675190     
  0.523476637557009       0.408637041980688      -0.700430792580227     
   3.92269799294133      -0.552618495920262        1.69000698779233     
  -1.03914358228952       0.783475062469655      -0.692060872533306     
 -0.668100114008931       0.380006002893611        1.55550907610901     
  -1.21378100853895      -0.723980925472396       -2.71649518088760     
 -4.636646877513976E-003 -0.559344929025941       0.415902307690074     
  7.356317003454799E-002 -0.301618791489370       0.128859531664526     
 -0.345689999925910      -8.722653279802176E-002  -1.41870977813372     
 -0.453297960611863       0.716015625662673       0.333110734201203     
  -1.26367697178682        1.34439759428287       0.567163851385947     
  -1.60060066148933       0.397272395819117      -5.682027611276133E-002
  0.497484660320444        1.09472521146180        1.20200915833116     
  0.425963332653292      -0.202212924629613       0.221390777606233     
   1.01055722486034       0.191727335220137      -0.492705404721790     
 -0.329823023932926      -0.699227651064779        2.37846298823429     
  0.496922209680514      -0.772890563032231      -0.873962146207257     
  -1.67737924957107      -6.923388620811784E-002 -0.252509627195992     
  -3.80507163788956       0.516048759539849       0.800316359694055     
 -0.821285014586102      -0.868128755965569       0.150133300642379     
 -0.765685566002425       -1.21355499389900       -1.06581864504610     
  0.113684565704925       0.955622180358485       0.552620024153640     
  0.294372354000645      -1.021226271326326E-002   1.18748679375901     
  0.432174521444901       0.231792803488447       0.577521542649474     
   2.42661538456854       -2.08364091190627       0.677544668912132     
  1.869785241853450E-002 -0.327944971760085       -1.29054829352578     
 -0.625949305466766       0.677358107101913      -0.413328002894511     
  0.355711344486550       0.309839382195955      -5.445004518840779E-002
  0.841397421990877       -1.39642815879423      -0.231280148532164     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   52.4923352511906        40.4745978682380        5.80595149257824     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.46763250510104        7.96502858855566        7.07317879540090     
**************************************************
     Configuration num.    678
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.017493677201242E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.74433453885321      -0.111484079354161       0.305537199833002     
 -8.291395643103001E-012   8.04255298512421      -1.609382926689768E-002
  1.467268494289464E-012  2.901733082007263E-013   7.96189250556384     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.67140873370230        5.85780800744281        2.86494021860111     
  4.185343097559427E-002   5.32517007715307        6.77118937879962     
   3.62807945476982        1.57771855881477        2.86450250173588     
  2.128552788802042E-002   1.35513550158189        6.90034330514362     
   7.64813253623591        1.38123816935487        3.26748409213065     
   3.89325316563728        1.51303018641370        6.66800994043913     
   7.33456924433228        5.60759920845415        3.00563832591761     
   3.65662509381905        5.58852945758213        6.87715328077714     
   1.90578988480220        3.48750980821630       0.909252656512888     
   5.58234108534146        3.65839147500492        4.96802070002778     
   5.70291309421819        3.55384442699002       0.903385233274641     
   1.59558740240092        3.60203623021881        4.73604808024571     
   1.68301948492001        7.50240036762245       0.904937053673082     
   5.48627788605469        7.51521806148304        4.96496694286433     
   5.57201861748339        7.67404726732904       0.965699706186730     
   1.64135433390074        7.59261205887563        4.99531251118043     
   1.92504915645603        3.35121852054589        2.78504032497865     
   5.75965520955794        3.88480233549529        6.84613416745197     
   5.45036620923155        3.29317021719875        2.87169728136515     
   1.68856954828845        3.33632749239341        6.70830222337181     
   3.90381760722006        3.77988465151286       0.602425347953054     
   7.53999330683262        3.60662678103033        4.74867016501847     
   7.63898095390985        3.29025164421506        1.39084303698894     
   3.68303138414426        3.35087567531501        5.14734818802703     
   5.47218295528444        7.89147973742001        2.95197538849798     
   2.13615632028620        7.50776378210098        6.95529142299692     
   1.32887599462911        7.48357442934306        2.89609572976103     
   5.73545185748308        7.51734095497425        7.00300752858928     
   7.55061093544683        7.70432288442279       0.848045270325503     
   3.55860212492051        7.85225521013335        4.66782908287882     
   3.69850388394807        7.72396907396028        1.11480228143508     
   7.21716230069643        6.98146849590048        5.14450542493540     
   5.44630007580245        5.76371894226697        1.12760398875613     
   2.04578557739911        5.57194352504098        4.78041125449756     
   5.50598224624970        1.57224761324223       0.772372410358507     
   1.45223099671894        1.51350840559020        4.76894996280937     
   1.61682352272746        1.45221314977569        1.01856401486280     
   5.74514180215409        1.57834646410973        5.21870448942604     
   5.27402581460962        5.49095748403587        4.65673572373099     
   1.72172642586702        5.40737681501460        1.04696763564823     
==================================================
     Total energy (eV)
--------------------------------------------------
  -274.149789004216     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.743267485038616      -0.574005564649306      -4.008392259264361E-002
 -0.245262543261072       0.818174709096244       0.150796489753973     
  0.375195605263933      -6.509000192821690E-002  0.274285384267672     
 -0.564544765488434        1.37107210176413      -0.707569736778458     
  -1.09261422492186       0.518331915528870      -0.869111185146669     
 -0.929444071251796       8.868519106639855E-002   1.14335782514281     
  0.259443305738794      -0.451444295093153      -8.298558098232930E-002
  0.650367941544973      -0.472787444635183      -0.171268430244931     
  -1.50640749671723      -0.574968506544286       -1.26675877910686     
 -0.136199593285008       -2.69756479542600       -1.59398883801554     
  0.818914667874362      -0.403972226955739        1.52833627992311     
   4.06916191112627       -1.13779391557494       0.856648860621405     
   1.23872111859640        1.07382530566136       0.856982354719892     
 -0.545432904162094        1.14851458520794       7.894941783265946E-002
  0.736720435723943      -0.202616157377036      -0.100448782015668     
 -0.428786135811290       -1.33309995193191       -2.17385454349725     
  0.452346512664892       0.566762592857398        1.04462986885116     
  0.699020817914702       0.212115794392172       0.562129734384595     
 -0.119707102202132       0.512031783420969       0.888459556723397     
 -0.733036333861248       0.829202358725162        1.22623739355327     
  -2.62700883423408      -0.607989379241705       0.101657294610258     
  -1.59765126929379       0.977311540626803      -0.192802873300526     
 -0.309701817537364       0.757154675679312      -0.959322029007748     
 -0.456675799115850       0.382095214875732      -0.672266290490880     
   1.13418230282018      -0.551074404040706       0.206771571077574     
 -0.749659269088013       0.201871919199835      -0.830592263094455     
  0.431712432667100      -7.917897227305863E-002 -7.536321187471814E-003
  -1.23837271687169      -0.288534704801175      -0.263824160934741     
 -0.307384460170803       -1.78087102230049        1.16437558575564     
  0.397814382316051      -3.564237377354421E-002  0.558654527845941     
  -1.92958460799503      -0.385137116015227      -0.119280391064270     
   3.40181931541149       0.174085080453665       5.103103039316087E-002
   1.10416552864486       -1.33116793508219       0.209249821063008     
 -0.779298346135497      -0.217202437588734       0.758791441164936     
  0.153739360426116       0.786978846807044      -0.525587525017014     
  5.679247793626827E-002  0.388517516136948       0.482897107940843     
  0.889280386035864       0.326286630639846      -0.440401265488820     
  0.733063094415786      -0.545049195622158      -0.255540742564790     
 -0.484881615968997        1.36829599343202      -0.165570400620703     
 -7.543771204305359E-002   1.23212145280350      -0.714089971884782     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   21.6266506018345       -46.5859978853598       -28.8806699669379     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.66858518254405       -5.92058880226834       -19.4495739105604     
**************************************************
     Configuration num.    679
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.017493677201242E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.74107508440916      -0.132557355296501       0.315368309244459     
 -8.295756442660563E-012   8.04605695661813      -3.732563806316518E-003
  1.469958222591288E-012  2.957455739338552E-013   7.95099335478757     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.66287403061307        5.86150886198450        2.89015188958501     
  4.828764127504011E-002   5.31702890985316        6.78209545625927     
   3.62314390106219        1.56796203132476        2.86510097352510     
   7.73972812960632        1.22971899632313        7.21143531995520     
   7.63848396114299        1.34736916394280        3.28443106838928     
   3.90348996459176        1.50331587044489        6.65447524393427     
   7.30328745738834        5.58685995665692        3.03487463426051     
   3.65261547397440        5.56153531686257        6.88025474897601     
   1.88624731160206        3.45840206012025       0.912254266663888     
   5.57830774657310        3.65502024233380        4.96953639366478     
   5.70264667971221        3.53372107920394       0.904689121788630     
   1.60288651533891        3.59762015157611        4.72545200288128     
   1.67063837833453        7.51063534184715       0.924943101156047     
   5.52561291045088        7.52705841059183        4.96121187707398     
   5.54748487151318        7.65425898710768       0.973304274919402     
   1.64476193109986        7.60495333743890        4.98860196362436     
   1.94202099382686        3.36455064682696        2.81269059829054     
   5.79572461894369        3.87429436437261        6.83731747424838     
   5.38334915677585        3.28098987093127        2.93378182313949     
   1.68011233555535        3.32992272116270        6.74961112607917     
   3.89109694351458        3.77073062919934       0.575496150921062     
   7.54629628091746        3.59228987432218        4.74788694816942     
   7.68536718161904        3.27941766142559        1.40474458175970     
   3.70467670084100        3.32650672918293        5.11911474849235     
   5.43854825513922        7.87953992412254        2.95813850078038     
   2.12090344944480        7.52050279589828        6.99418872186571     
   1.34284053715501        7.48519288557639        2.85838127428756     
   5.69135156612072        7.48638570104955        7.02559582970665     
   7.54393178973380        7.69587138581219       0.911065256999844     
   3.54855383075803        7.83414758349594        4.67661008530497     
   3.68344772616364        7.69924724082069        1.16263297272994     
   7.17289689041978        6.95327274763981        5.21920405268100     
   5.42375271992451        5.76254850210256        1.10548356132304     
   2.01664630159366        5.57018101893218        4.75382880941668     
   5.52304426884279        1.57398527579060       0.745866409887011     
   1.44623745142215        1.52466060581115        4.74263175327755     
   1.58812673632168        1.50675367953403        1.04004656360315     
   5.78200978236339        1.62154628683265        5.24614806918161     
   5.27114172890898        5.52372328274134        4.69445270557611     
   1.73528109440220        5.40100745568521        1.03802699078795     
==================================================
     Total energy (eV)
--------------------------------------------------
  -274.153968224789     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.710792910349541      -0.711628675097041      -0.129985621388601     
 -0.128699092207020       0.838172940348303       0.203337623993073     
  0.254932677889503      -4.813664370617757E-002  0.257146593671164     
 -0.482073168954237        1.27298708368547      -0.625389049578759     
  -1.15521333783498       0.710927340199289       -1.03716383127626     
 -0.991715151417883       6.683084314099012E-002   1.19163576471723     
  0.440035650156914      -0.472289198334592      -0.231828263064534     
  0.578517107823083      -0.240769295520869      -0.183184819123382     
 -0.786419442872669       0.301320463009076       -1.11321884073044     
 -0.189172199249502       -2.55023398033365       -1.65533849431214     
  0.469172351454342      -0.191700992371263        1.70516135401254     
   4.29173414110778      -0.997969397806639        1.31507318970717     
   1.38599329237848       0.970880200062982       0.608825248676230     
  -2.63998966773098        1.46088107389406       0.159646376235805     
   1.06471593430410       0.168606201327351       4.855184021517579E-002
 -0.412583105224846       -1.41632367317587       -1.77611363406024     
  0.506853693971570       0.530757120943729       0.758200367298266     
  0.563683010311950       0.221948048795053       0.839831873500943     
  0.362018254249366       0.683588117261387       0.119291373144936     
 -0.618852933348883       0.794627949260504       0.472980791710684     
  -2.09902794583147      -0.866386273892939       0.301715130667557     
  -1.81320473554449        1.02601420706373      -0.335918026075700     
  -1.50089210462936       0.816484513059181      -0.747359755131205     
 -0.859950252210102       0.378544888277756      -0.389474925849990     
   1.40198511358326      -0.499773851883022       0.369661608933913     
 -0.668509809555009       0.162628868224624       -1.48407498809646     
  0.186111188824861      -9.701995286861773E-002  0.824566305056251     
  -1.16258265440393      -0.103120117682108      -0.482977724159917     
 -0.711775276582032       -1.52518198050747       0.894684285828952     
  0.604269241221543       0.157897007644071       0.494945279600877     
  -1.92768223012773      -0.105731037041274      -0.251260677375647     
   5.27867354482287      -1.629418908074641E-002 -2.188045329282252E-002
   1.07161241270293       -1.73378891594654       0.421540186945461     
 -0.833950115150069       1.732746261891618E-002  0.942189860789759     
  0.113757981536789       0.538547417121400      -0.386295340738650     
  9.603924464783788E-002  3.709703014673404E-002  0.671928783732288     
   1.01095327842450      -0.741484918360259      -0.475958194404584     
  0.712856939959789      -0.932319200482113      -0.311160884870124     
 -0.573050435721051       0.748755769757172      -0.296512177114443     
 -0.132960350808675        1.34624613007094      -0.669670050295253     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   39.9284602927678       -43.9852506147589       -25.2582815291991     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.760265965653958       -6.92604883496416       -19.4530001328725     
**************************************************
     Configuration num.    680
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.255645859003727E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.73839114065700      -0.153422125724468       0.323856214829255     
 -8.295366056187743E-012   8.04796163149440       8.991984439956703E-003
  1.469358720773057E-012  2.901296989150320E-013   7.94083341591594     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.65191623089734        5.86095094326737        2.91412442825641     
  5.491176330562289E-002   5.31132364062471        6.79342761757456     
   3.61764157380834        1.55807749565954        2.86698321781350     
   7.71511439080724        1.21762806221669        7.21621367128170     
   7.62581863974405        1.31803063876400        3.29847338591989     
   3.91196867178337        1.49509123414856        6.64329739865149     
   7.27414635192815        5.56341592112430        3.06555710750849     
   3.65099731429776        5.53332388395038        6.88401326063464     
   1.86571179178871        3.43045358150445       0.913447664101775     
   5.57462920543161        3.64466876031590        4.96821598515619     
   5.70186956074095        3.51084719270675       0.909288674149278     
   1.62026127559648        3.59119309129638        4.71743199278355     
   1.66283068216205        7.52005694437324       0.948177630117404     
   5.55963861159314        7.53996707491702        4.95871191267922     
   5.52380828177892        7.63409979266494       0.979139383948249     
   1.64781640891204        7.61248841713313        4.97777731498870     
   1.96838263927982        3.38840883643930        2.84945854127605     
   5.83806369923972        3.86817490768446        6.84308951127912     
   5.32530228644023        3.28144107371099        2.99329754774658     
   1.66673736219909        3.33439261134221        6.79686621849117     
   3.84723442527009        3.75211388452948       0.552040997751657     
   7.52897860196419        3.59047596224007        4.74032946152951     
   7.71238335661453        3.27529029154543        1.41047365544098     
   3.71243415621023        3.30556193330575        5.09156677021009     
   5.42809616802863        7.86110832814827        2.97011684393558     
   2.09205493658842        7.53624640308310        7.01195748982912     
   1.35953367816160        7.48419802400145        2.83269157673398     
   5.63146998518639        7.45483283108480        7.04004199606979     
   7.53034599930835        7.66407247608199       0.981051338860736     
   3.54100532769012        7.81678798418748        4.69314074537511     
   3.63593871130470        7.67345827057320        1.21007719175169     
   7.20480134039054        6.92340155970332        5.29403105585336     
   5.42071716443090        5.73724870256740        1.08612917750805     
   1.97048780476655        5.56686649716663        4.74293184384300     
   5.54002368556421        1.58440069382234       0.716342994937642     
   1.44221827159738        1.53669757837617        4.72763569187902     
   1.56937627751998        1.54732439573395        1.05555868209500     
   5.82976610601776        1.65115257618845        5.26901309030742     
   5.26305211792999        5.56610936569606        4.72734069636142     
   1.74670557143921        5.41713142413285        1.02390988772675     
==================================================
     Total energy (eV)
--------------------------------------------------
  -274.450504508659     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.670325134196420      -0.832084414982435      -0.197392998077607     
 -8.303348072055641E-003  0.967790460554263       0.213506843768932     
  0.176351254348798      -8.591631406836933E-002  0.253440683950694     
 -0.374427693288894        1.00778378892361      -0.541612752796501     
  -1.13497240085822       0.785866238252090       -1.06918652219699     
  -1.01503743811848       3.146341577299436E-002   1.17076897872587     
  0.575930905750689      -0.373045675301447      -0.322378094991251     
  0.493294452322375       2.123886715294648E-002 -0.188522382366482     
 -5.917730208946724E-002   1.49092084973242      -0.773893551838686     
  0.131184297695671       -1.85703837251283       -1.39898789658025     
 -0.186228137963839       0.378380907961762        1.53648632324872     
   3.20045381800449      -0.790503747552121        1.69810568688676     
   1.33199982488145       0.586554626765307      -4.355463668801999E-003
  -2.59481059952391        1.04955928602575       0.514936025417360     
   1.04718937550595       0.227324120527126       0.348544922338997     
 -0.651377203148281       -1.50533534446784       -1.30047701584304     
  0.521113078123634       0.445747916616519      -9.899527410264833E-002
  0.215259520487501       6.315326817168254E-002  0.946858397458260     
  0.688930414952411       0.725897161490761      -0.620901054685238     
 -0.499949142655517       0.624204468137101      -7.105380617083382E-002
  -1.14899594921261       -1.12447714623481       0.522700312541055     
 -0.890119592692563       0.947157599875892      -0.289465844156838     
  -2.41141422227265       0.822758455491737      -0.482436290896198     
  -1.28437547785504       0.344342903917182      -5.157800091027743E-002
   1.45535106220536      -0.374484593449610       0.368121662084691     
 -0.535955673014388       0.157938295309593       -1.72458900380546     
 -3.427300034422674E-002 -4.171623766571293E-002   1.63202737472124     
  -1.03068967622356       8.956457164563139E-002 -0.796364136248760     
  -1.00520380543973       -1.11175696624666       0.476838150374838     
   1.02661149801620       0.346568537178174       0.366900710865370     
  -1.14966350967865       0.118417181454729      -0.367142713655669     
   4.60016751186296       0.385347351108418      -0.231001868741256     
  0.904491174083749       -1.74650366830125       0.620880303412640     
 -0.584318838515786       8.375176436041504E-002  0.975979223997307     
  3.164645351683865E-002 -4.112807162081662E-003 -0.224589199108247     
  0.140558271253360      -0.143625965874994       0.732917228316028     
  0.981224337843157       -1.68626123715050      -0.373669379144200     
  0.481739001966950       -1.22774841074406      -0.330900422581608     
 -0.534823541317154      -3.114748414670748E-002 -0.326752836708782     
 -0.198581474940592        1.23496627626155      -0.590971243045340     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   35.8946472691298       -43.1186447416586       -22.1746498665556     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.57255283385073       -7.46260524412630       -22.8051843912197     
**************************************************
     Configuration num.    681
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.255645859003727E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.73806568627685      -0.220006361065978       0.372669910325401     
 -8.278729935880230E-012   8.04048395427060       5.036941425076315E-002
  1.455121876984441E-012  2.955519596681335E-013   7.88447859821777     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.60209167470879        5.83967673841426        2.98514918212453     
  8.193290980886683E-002   5.31102694336601        6.83109375267236     
   3.59522948264884        1.51557068715194        2.87502360887069     
   7.61861473743711        1.19748197444030        7.22156057988252     
   7.55524422596864        1.23235739487709        3.33725299922054     
   3.90512437099488        1.45623653773152        6.62980002919551     
   7.18956884349947        5.46357510129632        3.18789433702123     
   3.67114487588946        5.43859038445249        6.87404194830526     
   1.79767861089367        3.38003453026501       0.915623913331589     
   5.57659633848486        3.58350896466143        4.93948087292669     
   5.67641501990576        3.44883172789203       0.962905265489227     
   1.75291189255761        3.55459774758369        4.71530854091689     
   1.64265551581458        7.55972905327600        1.01234226312164     
   5.67151732348116        7.60923767221186        4.96668902557882     
   5.45432922230951        7.55495933810144        1.01337389531332     
   1.66622939340566        7.59195616674759        4.89484272255475     
   2.15215346879236        3.57347004363567        2.85090923733751     
   5.94358098627020        3.82151864852923        6.95056922760170     
   5.23185957426275        3.38772439523127        3.05588350022604     
   1.55712025935957        3.41930366173234        6.92959161278908     
   3.63774886068946        3.48978178845993       0.556819115219121     
   7.48778636191809        3.72718489452313        4.69484648313181     
   7.52108347953863        3.36029361962504        1.46134241792632     
   3.58075246080045        3.25698609869485        5.03426831469486     
   5.56614207068460        7.76967351693978        3.03312263841191     
   1.89092958576521        7.63276389041931        6.85579832130320     
   1.37983146308883        7.47131349299385        2.97391647843442     
   5.26621144757909        7.37475354663209        6.90513948663939     
   7.36316070987912        7.42775035881989        1.25999655340180     
   3.65021693133842        7.79401203392299        4.78893497159285     
   3.47140514483238        7.60229547864238        1.31589616473396     
  1.718526781843124E-002   7.16655444047343        5.17274198454576     
   5.49624811142861        5.47333144886228        1.10331207096824     
   1.80259086761670        5.53290157924127        4.83029272340500     
   5.60274686707479        1.56595211089829       0.628582515586184     
   1.46387135987888        1.58984758889452        4.74875513954742     
   1.64074274005437        1.45319662430910        1.13546894976071     
   6.07876316659657        1.58314372427039        5.30298114108177     
   5.20293379898392        5.67189786254092        4.80130211928793     
   1.77487005360719        5.60574455376446       0.866428227523944     
==================================================
     Total energy (eV)
--------------------------------------------------
  -275.263942431891     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.351132500921889       -1.05972462245229      -9.022850581053778E-002
  5.765563510070005E-002   1.48021312567419       0.110977873816322     
  0.270726237292258       0.116200698807807       0.165493744246777     
  0.478860913524143       0.139917950884059      -0.365895890099992     
 -0.124064073738931        1.15385295626954       -1.00836721963135     
 -0.836936233973305      -6.265991706880765E-002  0.728090946898372     
  0.710017500228571       0.488247468414452      -0.986181326093625     
  0.158177623322745       0.328152395551557      -9.014669662430101E-002
  -1.17848453858311        1.82493105333716        1.16530092388575     
  0.183538855084729      -0.521524892903822       0.656292408985596     
  -2.11856302922904        1.25321401717513        1.19384720087273     
  -1.42270276122607       0.452071880270826       0.868603504669506     
  -1.22408608355688      -0.799880630045253       -1.47240022414295     
  -1.19947263814282       -1.24857346221648        2.07526125355512     
  0.740327692092998      -0.753847686779749       5.374998099208265E-003
   4.84735654871565       0.282345271467227      -2.240034901604860E-002
 -0.274671382282155       5.897417172368120E-002 -0.258676402414456     
  -1.04174367480051      -0.763937067763973      -0.964171577238144     
  0.472392838250060      -0.123846277971904       -1.06589297462082     
 -0.394986623790887      -0.324173676758842       -2.34610243334017     
   1.57343295678423      -0.507447240606608       3.143586506058035E-002
   1.18957062399550      -0.551708128011128       0.481647798713972     
  0.790402680927535      -2.143851911034268E-002  0.321079725596478     
   1.13793309121426       8.626624813321759E-002  0.771134452316600     
  0.257077688220056       0.282538507207389      -0.331695077396820     
  0.284452687316310       0.323602595500594        1.31667855976332     
 -0.140617064039209       2.072574720889459E-002 -0.721973083304333     
  0.545900062463051       0.268520112621641       0.537484310238116     
   1.06670927376001      -1.425741042043039E-002 -0.834597902381362     
  0.198629560500947       0.662107983719686      -0.483567901586205     
   1.91406273869930       0.421054290473197      -0.357109113424834     
  -6.47565479705205       0.502634282498521      -0.143968076763036     
 -0.152225344710493       0.395344940918355       0.610850825799736     
   1.14522273351005      -7.534547965342162E-002  0.579561169412819     
 -0.453751095897872       -1.28693740163540       0.589312435664011     
 -5.727854731958592E-002 -0.821335103642284       5.271180553839958E-002
 -5.948847226485081E-002   1.15034929103016      -7.923848677077308E-002
 -0.617689445497474      -0.264861480051504      -0.526931676457508     
  0.269446742422171       -1.43747310405736      -6.697774243821505E-002
 -0.165950114941283       -1.05334404539996      -4.277813678262925E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   57.4865199980706       -41.0745294978834       -4.61389458470075     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   21.5440650508908       -10.1283726023448       -26.5287681786459     
**************************************************
     Configuration num.    682
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.255645859003727E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.74301960529375      -0.229270892103726       0.384652196791506     
 -8.265429006862053E-012   8.03180379419509       5.773093753061104E-002
  1.448436833979929E-012  2.886150684574220E-013   7.86657182372260     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.59000604743450        5.82569950784673        2.99787764187432     
  9.178144379998801E-002   5.31454276271027        6.83614272349905     
   3.59117017734142        1.50677524947851        2.87863147941445     
   7.60140196035893        1.20186894533041        7.21923913498410     
   7.54313803727761        1.22401166063917        3.33530672912810     
   3.89713921291891        1.44526221422590        6.62962112145583     
   7.17756598146321        5.44186514198001        3.20771905576690     
   3.67887848515597        5.41937585327642        6.86332844053078     
   1.78464025273028        3.38036034733495       0.919765960370342     
   5.58128839402570        3.56990174466779        4.92970473179821     
   5.66540546024959        3.44412109962728       0.978794864252513     
   1.78241078500842        3.54408470672738        4.72012185800033     
   1.63317794712942        7.56502033304346        1.01534372900721     
   5.69811115392852        7.61902026840953        4.97580561105522     
   5.44599365048159        7.52939186976326        1.01904800739755     
   1.68563981195116        7.57591262021696        4.86763860837993     
   2.20296926670937        3.62143644576854        2.80600020796379     
   5.92805305712058        3.79587981954870        6.94962719173027     
   5.23985424402516        3.41837048057909        3.01342300606138     
   1.51279841819112        3.42787267237338        6.90413289009048     
   3.62833155492625        3.39455049610178       0.562740982028215     
   7.51511518492349        3.75757342794274        4.68804069877065     
   7.45754912507084        3.39070186212773        1.47690898407042     
   3.56067592647346        3.24872970951700        5.04669903210601     
   5.62252714226810        7.75321065868646        3.03228523780337     
   1.84211047443133        7.66845355726451        6.81441537325506     
   1.36761359703405        7.46333170295691        3.02801835832528     
   5.18192961017681        7.36322714443801        6.86149178677697     
   7.33932228069213        7.35619814996949        1.29950988931672     
   3.69286739237551        7.80286264278646        4.80244558028676     
   3.51169868355813        7.60080316901852        1.32693430752755     
  3.240067014974087E-002   7.21875682448422        5.20467553743772     
   5.52004359794546        5.40552918187368        1.12403302613195     
   1.79967956440004        5.51633445287915        4.87331975259868     
   5.60160113011624        1.51959176391920       0.622937854151466     
   1.48287482158543        1.58477594143453        4.76111015050642     
   1.66575849893870        1.42121030815265        1.16444246957615     
   6.12758121129222        1.53492253184137        5.28892643984406     
   5.21066904512894        5.65938739568451        4.80838048663605     
   1.78026833189271        5.63368200772836       0.821857252772271     
==================================================
     Total energy (eV)
--------------------------------------------------
  -274.833516888808     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.194640453855235      -0.997371608559737      -0.113871318787721     
 -0.269531803325679        1.57422268547592      -7.564674175316978E-002
  0.333247526187224       0.238154233984703       3.649076304359398E-002
  0.785975841423468       1.852991896361975E-002 -0.406103033166006     
  0.291605469567307        1.27048396926917       -1.03333123061449     
 -0.905834979783768      -5.593655579695408E-002  0.780455847041602     
  0.676679680350802       0.790429926771604       -1.21210926002894     
  6.439750027238723E-002  0.196497045479460      -2.728254818235553E-002
  -1.20097834757375        1.61793207402013       0.814083192574571     
  0.358558979828187      -0.431498231913408       0.536997362720238     
  -2.77246515854563       0.517865534333840       0.921899761548320     
  -2.41895097321624       0.612713776059388       0.158366797036784     
 -0.732131396781168       -1.17228640405992       -1.34680659049520     
  -1.50321878004017       -2.00699032462463        1.69598251857312     
  0.920935343735861      -0.691063747083636      -0.203951926481475     
   4.90687819046858       0.386251724885359        1.22828265538037     
 -0.541559970989019      -6.797331474142013E-002  0.545524967830223     
 -0.796290650652591      -0.720985239106951       -1.08287641000109     
  0.247301196028246      -0.375828413379421      -0.370943029772685     
 -0.210746809594341      -0.480630145850704       -1.92657286073822     
   1.83060146008022      -0.246433178913876      -0.170258550440558     
  0.861839865063887       -1.05786315820080       0.791568853935200     
   1.71083113405348      -0.209583017154226       0.343303674963121     
   2.18859038827338       2.569158759701104E-002  0.729961118706784     
 -3.009735036106611E-002  0.287717454353115       9.116060331015520E-002
  0.644691299683523       0.340713984486610        1.79555972538307     
 -8.443678290486353E-002 -6.199743695783028E-002  -2.21851178196345     
  0.997128386897186       0.225067551916572        1.16500557366963     
   1.23936019976972       0.125042871464134       -1.08340739177970     
 -0.172834124719087       0.604528228094353      -0.745528008413943     
   1.18092479931861       0.253117050512207      -0.309819709234461     
  -6.76234097091583       0.435592764587390      -0.180224496472170     
 -0.416908248266001        1.10340041136512       0.478313371402473     
   1.22705264729901       0.396478596784300       0.489915737599815     
 -0.392804134236465       -1.03935996055016       0.739994602546682     
 -0.130290050142915      -0.940118900676892      -0.264040451954747     
 -0.307678226130429        1.84949870518514      -5.365703398182979E-002
 -0.795085070927650       0.363397381934685      -0.497566779881688     
  0.214505061966059       -1.36858256577073      -0.125120431058205     
 -4.208425330712064E-002  -1.31047381581597       0.102693916182954     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   65.4951032675707       -29.5543777720650        3.10952062683581     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   18.9492087831514       -8.91387669412618       -26.4082778570910     
**************************************************
     Configuration num.    683
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.255645859003727E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.78711724675348      -0.264993691633762       0.418231050526665     
 -8.229511827356129E-012   8.00322236419226       7.054823589580994E-002
  1.439556037312470E-012  2.876661523681043E-013   7.80692951763675     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.54816849304215        5.75480390077985        3.03194962813141     
  0.112418250732836        5.37633728734939        6.84543769351127     
   3.59736549330925        1.48273154417695        2.89725134341449     
   7.57650002760915        1.21207543181415        7.18826477909544     
   7.53882998959090        1.23116391196662        3.30191374643395     
   3.84665467376113        1.41104891969723        6.65137543295318     
   7.15610975690468        5.39583092658024        3.22185168389875     
   3.71557825773387        5.35055354140608        6.81460622997713     
   1.74018055361411        3.40681000700004       0.927190101574831     
   5.63932216311909        3.50849094742792        4.89209089072064     
   5.60059686722968        3.42580919014415        1.02531755132549     
   1.85143268243176        3.51785644609892        4.74012026537570     
   1.59708980037197        7.56530873014210       0.982270585173304     
   5.79111184774940        7.60597506961690        5.02305131706086     
   5.46176310010515        7.41083845204622        1.02313040547930     
   1.80293380423454        7.51870955075422        4.80806966803089     
   2.32265384895621        3.76302938292301        2.75108438287704     
   5.80580148287175        3.61949427168160        6.82857237833383     
   5.28763357767507        3.44216573742458        2.86365024240643     
   1.36427009165723        3.38317759697892        6.64127666430414     
   3.73446475349608        3.03796323574845       0.593398385129266     
   7.69018308611990        3.68739717001646        4.73053643104276     
   7.54311579871679        3.48202883906671        1.58814722733856     
   3.79530841936702        3.21051646128740        5.15092699777886     
   5.80540953884598        7.70337579482764        3.01714831391076     
   1.74554683207783        7.87825180932440        6.83298570171169     
   1.28657920241800        7.40048699275576        2.92618736493761     
   5.03224910715082        7.35283500340055        6.89602823425326     
   7.47284498901201        7.10971628323478        1.26915733389634     
   3.79544425396594      -0.100569050819775        4.61590661652442     
   3.64278075768726        7.62406785426819        1.33237463644504     
   7.34996597339973        7.21960647323249        5.68747657075639     
   5.55623690263864        5.33695318896927        1.23608257209046     
   1.95362039952777        5.52779169370995        5.05573914437947     
   5.59869789771481        1.31020331368194       0.717902521849415     
   1.55025108902012        1.51245947371803        4.71609522216776     
   1.68115396604424        1.50645901415481        1.27791766227059     
   6.17780581676920        1.45790817996631        5.18193497248252     
   5.31104851899923        5.47404942424940        4.79950302513677     
   1.85812573490921        5.56609639270962       0.664536931022934     
==================================================
     Total energy (eV)
--------------------------------------------------
  -275.097313375314     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.477909984165744      -0.104376914336628      -0.362462922157982     
  -1.26029050451293       0.923687025553702      -0.606765694295523     
  0.393924854453130       0.872034386396720      -0.640223320232379     
  0.800283632841485       0.249933937277620      -0.459410827466336     
   1.25283269794529        1.44152318182066       -1.11947550963068     
 -0.829000717786876      -0.298683263753824       0.710538457275794     
   1.06476238920141       0.646721331614749       -1.20210812368878     
  0.271049176022524      -0.375821939715176       0.216558190452273     
  0.761788411643507        1.96831612637118      -0.543301356464509     
   1.87459415805127      -0.519987376442754       0.321120669056935     
 -0.272174510295318       -1.14712392300441       -1.02809118230397     
  -1.17543107869750       0.200546270418699      -0.485468469345398     
   1.47514260719789      -0.745751373957499      -0.848846300952071     
  -5.99222593842076       -2.46202404609006      -0.788258671344382     
   2.29278281509518      -0.595683313920705       0.341938429530935     
  -1.06429532701932        1.24444487318878        1.91263914235531     
  -1.03472291944130      -0.880677385656312       0.754357446211859     
  0.699073501543261       0.136007374469186       0.661547266354591     
 -0.199096497383172      -0.786991052266382        2.23623503804762     
  0.641274225699385      -0.475778930469075        1.39907078015544     
 -0.915752012072538        1.30984684991858       0.266610939999746     
 -0.168308272237978      -0.637706793465537       0.275006210472089     
  0.481609594886610      -0.619922877264109      -0.624410260639850     
  -1.56671431153040       0.272388410036373      -0.579739476338740     
 -0.370332405011657      -0.362215132129944       0.746956952675429     
  0.575415993782534      -0.505017145464254      -8.773725398064075E-002
  0.486074562806924      -0.511733542735313       0.517406453199082     
  0.993637509105658      -0.270777086972687       0.483400673640049     
 -5.587971535190167E-002  0.339157433901496       -1.23246686550140     
 -0.884906805719279      -0.735116663575186      -8.222327535221824E-002
  -2.14239210217229      -0.230061396757706       0.134242965400693     
   4.70470100303040       -1.40737808980251       0.536307504687224     
 -0.771374545592172        1.31888127390212      -0.457596578466232     
  0.511395043578144       0.106756663249711      -0.183395461356881     
  0.542118123181196       0.948944336994868       0.508662979654122     
  6.497295078607526E-002  0.429286112062528      -0.870529156483958     
 -0.771753293008616      -0.349651160616694      -0.396225430037509     
  -1.17534172643166        1.62927079529564       0.223102396980545     
 -5.643170204165857E-002  0.218375879437828      -0.122409967505915     
  0.339661287984679      -0.235045824395851       0.476947160439263     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   32.3846645837007       -8.29868904798161        12.1106185911940     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   14.6110823200362       -15.0367686901138       -31.0150565404535     
**************************************************
     Configuration num.    684
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.255645859003727E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.80136570689337      -0.271502029972127       0.422276579608679     
 -8.222981428908330E-012   7.99660072505390       6.917725224255702E-002
  1.433328288878612E-012  2.865481046143517E-013   7.79604073577853     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.53990866336763        5.73479292269404        3.03675491821258     
  0.112361937596239        5.40100704624959        6.84713184153665     
   3.60367618633565        1.48354760338633        2.90026202925625     
   7.57832188935765        1.21701758786872        7.17609916629884     
   7.54756885675369        1.24455148839529        3.28550592265852     
   3.82865682308576        1.40112027896481        6.66265959119542     
   7.16045754858046        5.39506596657349        3.20918606429907     
   3.72670470391341        5.33316671119688        6.80410980906410     
   1.73661342025685        3.42451317276758       0.920687346993070     
   5.66637101355036        3.48890238261292        4.88180514055855     
   5.58194038005321        3.41734824721682        1.02541845494602     
   1.85913309429528        3.51463064847818        4.74223483013865     
   1.59182992850229        7.55967485230507       0.963902214007195     
   5.79535720563363        7.58626654371373        5.02957124608734     
   5.48136944074498        7.37623643812606        1.02088875883067     
   1.82661621210980        7.51138808051670        4.80357618896430     
   2.32148292192883        3.76697813384636        2.77462355018386     
   5.79170868226725        3.57150535665678        6.79771355772210     
   5.28968614836076        3.41536763638993        2.87908429003121     
   1.34438021115409        3.35538542866121        6.59814961529632     
   3.75057963431310        2.98608455241848       0.613613512713891     
   7.74267057821983        3.62640612689331        4.75613602254520     
   7.62314489878828        3.49046090548652        1.59749172401145     
   3.86098361403434        3.21249962411618        5.16423877832729     
   5.83084259741272        7.68533221461816        3.02021352558859     
   1.74377255583272        7.92258371402203        6.84960345451115     
   1.27681280377160        7.37153695644628        2.87117310246884     
   5.03635287996224        7.35152651459823        6.93631941138465     
   7.53091378058779        7.05694986363113        1.21453591906340     
   3.79551303702657      -6.952052795934213E-002   4.55902946944121     
   3.61772811330562        7.62774569027143        1.33126868092552     
   7.31571603373909        7.25949751161253        5.70341996852748     
   5.53324261976459        5.37729327950208        1.25294794134214     
   2.02129087270023        5.55062482546890        5.09914607631765     
   5.60580770946257        1.28247447329576       0.759905537565542     
   1.57618579472861        1.50112896547069        4.67063412960237     
   1.65514910911405        1.55100769727101        1.30223247794695     
   6.15075914026914        1.49536327945779        5.15348802535207     
   5.34299680988347        5.41658418927003        4.78573824174370     
   1.89017991329449        5.52481256582599       0.624708266548336     
==================================================
     Total energy (eV)
--------------------------------------------------
  -274.771663576063     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.645316787619225       0.199549106449700      -0.498524702634525     
  -1.23856189896338       0.578006146837467      -0.739896114437510     
  0.364716481610176        1.00344938224402      -0.984901430475896     
  0.560690892625879       0.351310370988947      -0.423671099427173     
   1.04300175536825        1.27200401604382      -0.903440076549873     
 -0.637611084133166      -0.371377682037967       0.523036644585465     
   1.17353572077192       0.442667299138597       -1.08034363806765     
  0.563795767585464      -0.377896717062177       0.336946141055956     
   1.12333507811176        1.79352351739964      -0.350071446218629     
   2.07360557240240      -0.757353202455169       0.335114461962175     
  0.446700190744585       -1.00862775395744      -0.885025247619930     
 -0.665148617518730       0.124259902008274      -0.648189579241468     
   2.30537801803477      -0.375071905324299      -0.570766353716716     
  -7.31163817866254       -1.42741629262164       -1.68715284153913     
   1.44817157935748      -0.115795479793970       0.958274555096513     
  -1.26080774934240        1.55387996080436        1.36446013017980     
  -1.01392929537906      -0.871074496940003       0.499401195024554     
  0.942961201030449       0.388523232188159        1.38815546281365     
  0.135986368963066      -0.597786449854703        1.60044935762872     
  0.720069025951561      -0.253068790070931        1.77459377216359     
  -1.48346731401392        1.55588987209176       0.286121906366017     
 -0.509448213114884      -1.261037195308653E-002 -0.122486514034343     
 -0.306015480473070      -0.472718506739395      -0.623319559121149     
  -2.62092094428505       0.126563447702574      -0.594215413349721     
 -0.157727178598455      -0.464754905635246       0.699721043038299     
  0.613525798676668      -0.588594583373980      -0.517784383213152     
  0.527234593230613      -0.557605523855923        1.33886418091560     
  0.725972614640339      -0.439231040547759      -0.407205847890890     
  -1.07318151469010       0.302843500211009       -1.05536858566173     
 -0.619952343699956       -1.28185036360509       0.540142945859559     
  -1.35132569425337      -0.352232579760321       0.122194076172673     
   6.28134998359447       -1.87079846781253        1.25661905856929     
 -0.652155594481415       0.408261773926431      -0.459781583164119     
 -1.625150313749695E-003 -5.941087880292209E-002 -0.426258506138737     
  0.755617188964907        1.23153974210168       0.412275011211057     
 -7.100138787214398E-002  0.311975478643304      -0.749668971377476     
 -0.718704378117210       -1.10643388384496      -0.513638106731719     
 -0.996806200752572       0.627769854604467       0.239815962679613     
 -6.205056799718248E-002  0.950795276571895       4.516691352579670E-003
  0.299648346851641       0.139470310260654       0.561094686546418     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   45.4284128022290       -8.76016967566279        23.9982311223464     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   17.6974781047059       -16.9780186993846       -27.1100941638655     
**************************************************
     Configuration num.    685
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.407172936511509E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93602398664158      -0.283065143237393       0.411225707039433     
 -8.183062514493492E-012   7.94078632816077       2.079888974620020E-002
  1.478252779201816E-012  4.471341843335483E-013   7.76795090367184     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.54278231813151        5.62362207714643        3.00568428419574     
  7.436408720687862E-002   5.54654092398916        6.79420112319460     
   3.67624758003451        1.58261346186669        2.84150164805218     
   7.65794119931980        1.30811524065983        7.08874308388734     
   7.64997924497415        1.40581773942788        3.14185659219910     
   3.71808365226710        1.34046341473019        6.74991448848552     
   7.30371696845732        5.42929779219320        3.01550670788642     
   3.90457954618777        5.16351849194632        6.76204032732629     
   1.77240045580770        3.56167895973817       0.866383435032023     
   5.91002044027820        3.36885223865451        4.87583579905597     
   5.53548783357011        3.32318977120275        1.00050658294883     
   1.87786151460217        3.50956808890494        4.74642962937900     
   1.67755087199591        7.50382793740805       0.833711412347819     
   5.62632692832577        7.38205143491478        5.01527560091119     
   5.67505404152673        7.24913307572234        1.02694424754236     
   1.86975867159166        7.54399339614065        4.83564837836326     
   2.17744630274513        3.61424067453725        2.81639477088266     
   6.02999794172842        3.45593228509603        6.93884915083989     
   5.46533736708020        3.20453419708569        2.98835379653517     
   1.51045272498029        3.18128652268390        6.81661332710354     
   3.55845845571356        3.12194699547156       0.729061022793639     
   7.84854028329642        3.42482704784393        4.74350293871157     
   7.63626266591235        3.53216399145704        1.46458098462336     
   3.65530928254597        3.29851997062103        5.12675453878984     
   6.00077773214018        7.39441564961446        3.02976885395931     
   2.00003464664201       3.107181761161681E-002   6.67067012721537     
   1.33795260411511        7.02455320418449        2.90054851888910     
   5.31730704165500        7.21449318604308        6.82121614156363     
   7.52143056125311        6.99521808661407       0.751226908537094     
   3.79341036406575        7.65438120040903        4.55937012005014     
   3.54841078906828        7.58575547782209        1.26133095768428     
  9.527294195008752E-002   7.40579157718612        5.20374462978215     
   5.21124269759470        5.22183675880683        1.17629059140603     
   2.25807547808274        5.56537426392840        5.04873822158191     
   5.94154940516476        1.42593558218327        1.10679571755517     
   1.68853711952708        1.54584476193809        4.23749204575084     
   1.39974281611710        1.45779829139768        1.20697762598265     
   5.84684682059931        1.34092254648927        5.10468779711614     
   5.53701797401957        5.48565430730692        4.73433174230901     
   2.08582533479012        5.47274126736830       0.519952160661118     
==================================================
     Total energy (eV)
--------------------------------------------------
  -275.131221877124     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.423548906797844       5.118214211283458E-002 -0.730285786627852     
 -0.228853782092665       -1.81203780194918       -1.62649144648856     
  4.446749702607747E-002 -0.450345560498845      -0.193682727608000     
  6.550101961865447E-003 -0.231172442484787      -0.184392191388940     
 -0.713321126003112       7.524541087522174E-002  0.231319782195130     
   1.83979268928302        1.37119825819572       0.304569836326692     
  0.754347742486945      -0.806275532489624       0.146680261315486     
  0.443873910793768       0.193988374284455       5.106226714260716E-002
  -2.65488767070884      -0.720644184636339        1.67306665140044     
  -2.44166332725530       0.178600717332867        1.17967339426107     
   1.89462354001305       0.186021517885113        1.95003731526911     
  -2.20458966717789       0.198155736675107      -6.866891021922192E-002
 -6.301411471551401E-002 -0.583642111094668        1.79498545036856     
   1.94848803382829      -0.317652805471796       -2.28868263451173     
  -2.41102169700515        1.10702487683406       0.588561829055098     
 -0.717494158770924      -0.582435892656972       -1.98667435992251     
 -0.241556932247367       0.588509510641833      -0.183783431391460     
  0.198781125724155       0.299204403364726       -1.92056088038910     
  1.458552195486114E-002  0.386244593354807       0.425168880517699     
 -1.088506901660576E-002  0.326816398609702       -2.07692812814225     
   2.74438142573697      -0.618370337204806      -0.628910278245195     
  0.206673962240148       0.406601348111152       0.253758153462451     
  0.357545211141114       0.197583159550278      -0.394814233417809     
   2.31635937822104      -0.573100460850009       0.206898846657177     
 -0.326576353751289       0.561591096482035      -0.815752542645372     
 -0.841883327049380      -0.956950400265920       0.787274147207327     
  0.869143644301154       0.685921181266298      -0.766790817385923     
 -0.379228617860725       9.676616872813938E-002   2.59863186680122     
   1.74634526576693       0.739477811771966        1.09348964657584     
 -0.219788050928184       0.475521453115598      -0.131109851643268     
   1.08932332943100       0.272538944462149      -2.980127215247197E-002
  -3.13586761036600       2.920449004153421E-002 -0.379234678250893     
  0.712889172718238        1.42586919962267      -7.899396575342674E-002
  -1.10765799283677      -0.169210511629771       0.612533388986040     
 -0.409027622747798       -1.59252081861388      -0.599857787216523     
 -9.493874777513493E-002 -0.603003565119312        1.24022753259473     
  0.580589886764153       0.393094995332429      -0.913117671762356     
  0.676106057242690        1.12444597338974       0.260891400661833     
  0.140274651752915       -1.73148308994869       0.277030844688310     
 -0.799211749147823       0.381097057520711       0.321911086171293     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   25.1101598126165       -8.23052565624401        33.6068917970495     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   20.9724641885240        10.6044640419252       -44.8747572243513     
**************************************************
     Configuration num.    686
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.407172936511509E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.96145676065848      -0.281975551155157       0.402010851487490     
 -8.171862135879521E-012   7.93127648276447       1.428872571884037E-002
  1.484712936965151E-012  4.628999564601310E-013   7.77042842740591     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.55070035907506        5.61005600881046        2.99691389059411     
  6.571397079323818E-002   5.55163472791644        6.77652089956473     
   3.68965020910509        1.60044687812887        2.82503734619609     
   7.67696486065207        1.32634772532237        7.07157942333629     
   7.66411064008339        1.42878706837922        3.12168785814146     
   3.71368601789398        1.33970507454297        6.76886368247091     
   7.33756203905233        5.43228187462515        2.98004965196588     
   3.94264364272782        5.13094051853937        6.76039849540201     
   1.76788287052030        3.57974161907251       0.870169189497129     
   5.93163101497457        3.35586018950274        4.88651420988740     
   5.54711970048499        3.30982866176841        1.00526399851145     
   1.87237613704309        3.50608772229775        4.75556295932340     
   1.69834298033021        7.49297273413586       0.826469487125146     
   5.60786536810699        7.34747346436967        5.00703461736259     
   5.69826434160380        7.24266867115669        1.03152390576918     
   1.86150366645616        7.55254020789832        4.83969541838986     
   2.15960401788571        3.59866198835457        2.76898754603773     
   6.09734309369690        3.46700742568600        6.92088492375262     
   5.51312718379956        3.19026386309293        2.96959849677306     
   1.56509055499741        3.17385107820877        6.80861928658114     
   3.59333116392715        3.16727253072781       0.730399717234415     
   7.83796848696224        3.43134825123758        4.73452875736771     
   7.60523441300000        3.54905199346094        1.43700992713318     
   3.66528440645391        3.29815644794769        5.14050298785630     
   6.02496283521258        7.36421971248258        3.00261470902649     
   2.04467588514104       8.834798403313457E-003   6.67082916171576     
   1.37756010498238        6.99240760599676        2.91604310922479     
   5.36271879887090        7.18854550746744        6.84232658084150     
   7.53949890934753        7.05415992273504       0.743404507357764     
   3.80080960287113        7.57919038274292        4.57566279695846     
   3.61771760470561        7.58637746492855        1.25321914937592     
  9.298801745639054E-002   7.36909264768235        5.12776528100557     
   5.17142862010481        5.17153402926138        1.15647616372369     
   2.22062900565860        5.53679044801063        5.01755582162883     
   6.00214639138019        1.41545223892389        1.13578252443459     
   1.69077247077891        1.55103633062672        4.20740115532871     
   1.38962016013794        1.42383622427763        1.13445220427902     
   5.82189649323840        1.28563091775222        5.11535469945169     
   5.57301138112370        5.48223422500290        4.75628968662939     
   2.08519467046391        5.51686460766413       0.540368395440782     
==================================================
     Total energy (eV)
--------------------------------------------------
  -274.875735934540     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.321552765228762       6.001474610880573E-002 -0.667353994596857     
 -0.259467901335138       -1.45944196944430       -1.34830458294635     
  5.225376073575769E-002 -0.638058550297412      -5.761660739262048E-003
  2.841532471461338E-002 -0.245726065959896      -0.102825115661264     
 -0.572621301837649      -7.551442644220406E-002  7.303127644856229E-002
   2.08973497835695        1.52301244907216       0.357893225472083     
  0.815968753281904      -0.801884650781397       0.419970303969299     
  6.193042452006610E-003  0.443368671312354       4.873346625206406E-003
  -2.12894544838130      -0.749597288908082       0.989692138137818     
  -2.70806235345963       0.118225559493486       0.913244175585659     
   2.37456768033993       0.116671132211762        1.33536165836372     
  -1.98364253855109       0.294253874535727      -0.537294512323780     
  5.053130619679471E-002 -0.685520319308655        2.00203234935346     
   2.35983472329516      -0.173193466454580       -1.95313462674593     
  -2.60358312539567        1.05836508368289       0.434427686573740     
 -0.190804150173405       -1.15364529141598       -2.57043618314547     
 -0.319823128056818       0.599844236537545       0.856653657584941     
 -0.130715914157699       0.110226095909078       -1.22119459346216     
 -0.235048111110079       0.310065775687994       0.719479991749111     
 -0.290842004876015       0.354200928550459       -2.02847504374857     
   1.93454372752258      -0.979437020658780      -0.686211026310287     
  0.853905646765151       0.266217872521442       0.271780440906567     
  0.805918385623675       0.184448283063204      -0.461707406893174     
   2.05920024507652      -0.631663100089361      -0.108761126363320     
 -0.474132168156359       0.650424395186110      -0.300167649549846     
  -1.26977396108156       -1.05382026262744       0.737917521067546     
  0.795952833135316       0.852178398560789       -1.12879953247440     
 -0.451482939055493       8.226226117767264E-002   1.97487008110370     
   1.94700562331719       0.101144969679009       0.691060118026381     
 -0.733234815669674       0.758165082454334      -0.347232734860221     
  0.730029565371264       0.355414653579648       8.425865782475596E-002
  -3.23995361393779       0.191545818519886       9.465943455909422E-002
   1.02688673263845        2.17892264066092       2.280447142544766E-002
 -0.839163325225939      -5.190946635222329E-002  0.976269797981273     
 -0.578899313854956       -1.61168258292706      -0.793338608675202     
 -5.235038953603475E-002 -0.733965044026307        1.47411345121310     
  0.463296809271770       0.864370173113107      -0.463966028138269     
  0.878253588445237        1.97184510165051       0.193106912506015     
  0.239036698296596       -2.32012223151911       1.444700490577876E-002
 -0.772804410912426      -8.761044891480041E-002  8.451469427706756E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   20.9163545976470       -6.40696401927252        33.1192899376229     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   22.1846354103287        14.1238849154087       -38.8676075599362     
**************************************************
     Configuration num.    687
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.407172936511509E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.84656725794409      -2.526187771256346E-002  0.110887894676238     
 -8.280115476992498E-012   8.04710505417983      -4.918015858786035E-002
  1.591695727528583E-012  5.296364215338706E-013   7.89105044163974     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.48102885388007        5.68433368576112        2.94991998697549     
   7.56275307223659        5.56620057825597        7.02763260981173     
   3.57932758604055        1.65576634192693        2.73284791903305     
   7.18522028582903        1.71306215948170        6.82929211777189     
   6.98424101205162        1.78704617265244        2.92849726881667     
   3.56628015719458        1.87345703765756        6.75303029732699     
   7.19837383810732        5.75463104791412        2.89736899488747     
   3.63401783843402        5.85549667745260        6.98091575290885     
   1.68749730193604        3.69328156508501       0.976739937666075     
   5.38246466786697        3.61426415175991        5.02022830905989     
   5.64863548477325        3.67061715158275       0.962794323646211     
   1.54368582629701        3.65736665289103        4.86965792948468     
   1.60734876233852        7.81019641804898       0.948664620476442     
   5.56120833394889        7.55600778330233        4.92378600887135     
   5.41913757044385        7.68632374579074        1.00536745921276     
   1.51741523073491        7.82341880539987        4.88762346180003     
   2.01302751932347        3.86031552507770        2.97543253360007     
   5.74179453891679        3.65357029966217        6.94730260657925     
   5.23940226165694        3.62946854909429        2.89741027610298     
   1.29946590175295        3.24349622313172        6.90507429846111     
   3.65348363308117        3.66124151419642       0.633434596062681     
   7.51914389506604        3.78432308781329        4.79900129648161     
   7.68554491923379        3.60046555464541        1.30023120053930     
   3.49290682847233        3.85573447030154        5.22252578126559     
   5.30066817834136        7.63050952466703        2.95784159671057     
   1.28684358543825        7.80461094124116        6.95312202895581     
   2.02920301662716        7.77271978591004        3.19873961083064     
   5.74359040163223        7.62609369810439        6.87348658630065     
   7.49805200065632        7.84973752884525        1.11609876431131     
   3.44244250506260        7.29564265520857        5.16822182480931     
   3.55001848104074        7.67555409954748        1.00532162397409     
   7.39962604013092        7.80481944749384        4.72215023047706     
   5.39442624067627        5.74076671980234        1.01533584333922     
   1.18807409564359        5.63870658481343        5.07042162209006     
   5.58081067382993        1.70731771811845       0.840586738293259     
   1.83008541760183        1.70970310996807        4.51575394271074     
   1.55030337702112        1.70833180063455        1.33874722867242     
   5.42173916949632        1.59040945658911        4.73164878193024     
   5.72803015704148        5.62617302011940        5.06625405066032     
   1.49520379830556        5.69702515103465        1.09838002584939     
==================================================
     Total energy (eV)
--------------------------------------------------
  -274.957420265473     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.288384499354906       0.520590901167279       0.270775186146327     
 -0.320513415044156       0.418847905305127      -2.929107888488246E-002
 -0.265907313438167       0.294001990600746       0.626264894997493     
   1.09629339621360      -0.978992162645994       0.218832569569741     
   1.96432690277229      -0.680572641501040      -9.540426787430426E-003
 -0.499967413288344      -0.646773490726681       0.183304540473878     
  0.949509213268670      -0.294594306551308       0.512697284057541     
 -0.159903095601483      -0.740712569690263       0.139944838176618     
  0.202009549213089      -0.790192177687080       0.350980651084991     
   2.08531424036643        1.22599940690174       -1.72733060569453     
  -1.88433072310133       0.902103114169580       0.425366632716767     
  0.501313702968267       0.471342011457656       0.142816975185736     
  -1.55893208265404      -0.170291454521005        1.24902627313392     
  -2.90311719952094       0.818460004057711       0.535071852176621     
   3.37868911937418       0.744566020225342       -1.30099206238279     
  0.390066641298840       -1.67838775592590        2.51537278118885     
 -0.402022059132689      -0.361180259565031      -0.184054647263937     
  0.316737648749699       0.197680021851646      -0.754562609943509     
  0.192608321204399       0.293510677785135        1.07552721470920     
  0.544488177647368       0.716964616042064      -0.666296747796330     
 -0.679725283833862      -4.714958742760662E-002  0.113363862349753     
  -1.71593679208795       -1.68637206780378      -0.572582790841887     
  -2.27682297117567       0.605287761160855       0.302107572332443     
 -0.324874645073536       0.112812044303856       0.351918601712712     
  8.506988217883450E-002 -5.387056604518275E-002  0.563112394025296     
  0.435338852656406       0.250556316861045       -1.25539070549803     
 -0.240211650504548       -1.25196100480711       -4.24531262550011     
 -0.433846449346626       0.119792108124545       0.163884984064723     
 -0.847421108083237      -0.504561552953095       0.948619814311896     
   1.06976540638259       0.984133954024554       5.060920629823056E-002
  -1.21331635544601       0.154317284445290      -0.727061054746138     
   1.62506049100074       0.728528480165352      -0.503927829176431     
  0.496611055497611      -0.998897865226294       7.986629772656238E-002
   1.17111995385461       0.953061482946257      -0.209577563983944     
 -0.533187499345109      -0.647211101245535       0.265532998128126     
 -0.408202431692536       0.489382533803709        1.53644950053111     
  0.638286586960047      -0.385127049209556      -0.600941025989168     
 -0.748882911133962       0.198482634863329        1.20183856863137     
 -0.400475156141011      -0.143314026924392      -0.258903211086095     
  0.386560319602160       0.860903657400634      -0.773055141479180     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.675291968829341       -52.1353226466178       -17.4171507720599     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.75189776532762        3.51983527883909       -11.5866728899693     
**************************************************
     Configuration num.    688
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.407172936511509E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93082688175910       0.103189050452805       2.291042346431518E-002
 -8.063015985643799E-012   7.87596540460202      -0.133068051801266     
  1.524943043278958E-012  4.390960436883831E-013   8.11814137796637     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.22436791178810        5.95670286851263        3.41587546508479     
   7.54219716777209        5.90590893402969        7.55018889977621     
   3.79027260747064        2.04399200426128        3.29358739747919     
   6.96107569401337        2.23412136699449        7.24462872493762     
   7.22155191149260        2.30949069955945        3.36893159068998     
   3.24837582089079        2.37364624786305        7.11011434712806     
   7.35904050445919        6.23680686149988        3.19910634520455     
   3.48305658125974        6.13101992412279        7.35458266653907     
   1.42843104290142        4.09833457410829        1.46340994219464     
   5.37757075771811        4.31703099322366        5.29678132387216     
   5.45755431406951        4.21321453015698        1.35667758121538     
   1.35803448585004        4.12774041122719        5.41775647967079     
   1.38194063191025       0.104197741417237        1.30221115230933     
   5.44145904035614       0.230393274326856        5.42360523701250     
   5.42581521944736       0.115929197164735        1.23595161074161     
   1.43568484715332       0.286619737764094        5.25005265905593     
   1.11736903714582        4.43212829754488        3.54522323669252     
   5.22933165486078        4.41957371860328        7.40095010866581     
   5.64007009310234        4.25778016887516        3.37552310769372     
   1.42140775988585        4.14502329140944        7.38305298498324     
   3.58485697629448        4.48002140476751        1.48125281535244     
   7.38352590942867        4.23201046102661        5.58506942606075     
   7.23738999256194        4.08234780071207        1.51807325840894     
   3.35507802769421        4.07579356924402        5.05941818825835     
   5.52717866910345       0.523185745667275        3.28325691189642     
   1.64564633142093       0.569411323854482        7.41945465178496     
   1.16705529001472        7.70407167380186        3.16208431343234     
   5.44793443377812        7.91909806116058        7.23237319488594     
   7.38746450171491       0.188694623286813       0.788919779686270     
   3.39384591925266       0.538271693650645        5.24449117477953     
   3.42315981881074        7.87617387378932        1.25707681699682     
   7.44781212448660       0.109786232309260        5.53500902295358     
   5.74543567525643        6.12561673466594        1.34862823067774     
   1.63962492630572        6.09149214751381        5.53515234294004     
   5.14556886029977        2.14759551640417       0.990662335973358     
   1.16604317815785        2.26633767103320        5.08613835362426     
   1.41262884852520        2.18334343303744        2.02768394138233     
   5.46736860976752        2.12210401558055        5.49974954231411     
   5.16002788976259        6.19760177925328        5.23287105059090     
   1.33355113297139        6.05327057893672        1.24552367935333     
==================================================
     Total energy (eV)
--------------------------------------------------
  -274.640904671305     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -4.791007374331906E-003  0.629475747480782      -0.133520619846245     
 -0.599643692431441       0.780460466307869      -0.794701568109092     
  -1.70923509906318       0.954803093418288      -0.443463034263119     
   1.49385452494378      -0.288486801539687        1.15535590278552     
   1.17416850006300       8.475263415418610E-002  0.152733893376354     
  0.647731934311831      -0.383810049805792       0.619011226084950     
 -0.474232519130579      -0.253564814798809       0.728176479610883     
 -0.519866465592141       0.330125914048228       0.156901704852666     
  0.109941424394654      -0.701710157587930       0.383019761188827     
  1.111543325231826E-004  -1.22071348574993        1.50507212236195     
  -3.38084895290536      -0.475932816352686       -1.34372583288549     
  0.602089548635880        1.25928894313332       -1.46994281933403     
  0.843349320827351        2.02604838010426      -0.170494113660743     
 -0.260471240008863      -0.981582213251156      -0.944997591861002     
 -0.560069223709277        1.80824563668632      -6.254914017011580E-002
 -0.462414119456269      -0.862963234641806        1.96862996649419     
  0.331430683483703       0.176701710218454       -1.98789301275071     
  0.385581027164435      -0.571980398703162      -6.107740648225861E-002
 -0.408692794474517      -0.737600883787212      -0.317281554700943     
  0.744526031982689      -0.825100341975109        1.44779600449776     
  -2.27859373178066      -0.471679891027052       6.728331437520549E-003
  -1.09905608382587       0.477459377984870       0.383318734341361     
   4.50143448479952      -0.798003898966881      -0.920183311490809     
  0.187856200213374      -0.655064073881163       0.452326417666999     
  0.788277675250520       -1.21427015497904       9.287814600846320E-002
 -0.156700533868458      -0.360842785566482       0.123317868457265     
  0.673141422730038       0.642913786298034       0.213762564664008     
 -0.812058253270080      -0.187342656255812       0.193441920114458     
  0.350255929519600       0.785313250904336        1.33315819848104     
 -0.103652169593018      -0.381858670386628      -0.279927194876024     
  1.352581890502797E-002 -0.218309739744667       0.470890753765797     
 -0.337495626260930      -1.507790402565772E-002 -0.206439115412147     
 -0.194622192895295       0.382607903383037       8.808927973890900E-002
  7.602523275797968E-003  0.957409642048830       0.271885318575706     
  0.387631871874499       0.263731021172327       0.442951320888605     
  0.298837907756908       -1.59326654333189       0.307515513441319     
  0.511545539730791      -0.176234043036379       -1.52980712401620     
 -0.324458802918544        2.27539735433575      -0.707971296976544     
 -0.167467249034822      -2.996607456607268E-002 -0.517567658068488     
 -0.195916114139539      -0.428815788554023      -0.602955354346574     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -26.0381779677112       -20.3368474129406       -78.8757772629938     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -11.9174857701566        12.4360128252601        4.73231877456841     
**************************************************
     Configuration num.    689
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.407172936511509E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.92226229158888       9.397438847750893E-002  1.721899958754968E-002
 -8.048698178686068E-012   7.86877637131274      -0.118831094095338     
  1.527486915241368E-012  4.396502558778011E-013   8.12395277853149     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.21889187921522        5.96357389130800        3.40345493099788     
   7.52737683514473        5.89535055406335        7.56388710295624     
   3.78299028180439        2.05745652360981        3.26766573129043     
   6.97708687887327        2.21409449213589        7.25678512216243     
   7.19761092734727        2.30421145139856        3.38804610843858     
   3.22542546285625        2.38742847738268        7.13918626004930     
   7.35502248398935        6.25400298454665        3.20846334795425     
   3.49308775261040        6.13349268147140        7.37172840475465     
   1.42645875564973        4.09189011246005        1.45587113974829     
   5.37193870928218        4.29805838984390        5.31347620406253     
   5.44718265082466        4.17810808195874        1.38567933004094     
   1.35930640268103        4.13086656297719        5.43360617949262     
   1.36672610324246       8.783278405324954E-002   1.30664901476045     
   5.42125532907423       0.237626750185222        5.44817369533222     
   5.41046422579050       0.112080145618327        1.23835049205852     
   1.42246263973650       0.305904188075435        5.25352306946249     
   1.09542095380239        4.45463263396002        3.58508407201487     
   5.19722481580114        4.35161609141890        7.38768575376375     
   5.55391548581431        4.26449590567380        3.39039381017043     
   1.39694291595913        4.16024356308572        7.39579566705729     
   3.58947503378038        4.51739921496295        1.45049900449521     
   7.35268138531360        4.23365487722764        5.57020332964838     
   7.31520399417082        4.06443169786069        1.56604947852036     
   3.39672310175713        4.03486521990228        5.04715106423312     
   5.52526235555317       0.540176959298717        3.25544113576546     
   1.65267109598745       0.529247440556429        7.39735580682865     
   1.17945716610997        7.76463030953880        3.12176541922029     
   5.44239582163297        7.92081982991966        7.25427293349818     
   7.40197984958415       0.175398025041704       0.822034669481086     
   3.39739027430081       0.495261175155771        5.25574313247495     
   3.44727738377646        7.86683299674757        1.19830904385472     
   7.45329485619925       0.105283979485048        5.57930910743201     
   5.71054280536863        6.10556519301398        1.31858936052461     
   1.58972819264964        6.09932189030367        5.55297133191207     
   5.12116111935342        2.15994954332830       0.994827531937320     
   1.15341450094565        2.22068910795701        5.15476258676844     
   1.42305088370678        2.16794452919234        2.03387095279186     
   5.46973303565751        2.14812122268172        5.50138271469556     
   5.11696739859460        6.19821913696297        5.21955633121153     
   1.37738315652227        6.04305784591142        1.24765881026606     
==================================================
     Total energy (eV)
--------------------------------------------------
  -274.824664662243     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  1.396802587553144E-002  0.587877307488227       4.211521608151767E-002
 -0.575498057925132       0.840769002794743      -0.802633040115122     
  -1.75039010671012       0.755025828103606      -0.183781419552806     
   1.36295719299894      -0.282205142752486        1.04732805034030     
   1.38948746537766       0.175270791464606       0.152586639177980     
  0.671948478559193      -0.568453870057362       0.544197724501586     
 -0.547874073414812      -0.262668690940136       0.630464690505360     
 -0.597509488811938       0.362612260552690       7.412425019668852E-002
  8.436418549419539E-002 -0.845860806357465       0.614217085676609     
 -2.978415849987945E-002  -1.11036233578251        1.39510825018825     
  -1.66192755207426      -0.231255155829554       -1.52350526817804     
  0.435930991399937        1.05022895067233       -1.44950048815543     
   1.28377582054575        2.41439785132525      -0.622401533804306     
 -0.156185732544708      -0.876502506911968       -1.22329780690045     
 -0.371987985587516        1.84446078858014      -0.120952841296583     
  2.150279726026132E-002  -1.52809101154983        2.07497526708245     
  0.618806912661457      -4.709200425484750E-002  -2.29393001061161     
  0.488817994221628      -0.357706020337152      -7.488264544787700E-002
 -0.165768686145972      -0.630307368186602      -0.486241333550587     
  0.774815093295005      -0.931076024518755        1.59005157437416     
  -2.07345921024447      -0.726319387164694      -1.258149610214410E-002
 -0.716450862269381       0.377196088446559       0.471130163755462     
   1.98031918683003      -0.446681900155975       -1.03596300493322     
 -0.544276022727193      -0.429853532110367       0.572667133513064     
  0.704641836765690       -1.29994505767207       0.192580538458269     
 -0.182319726625497      -0.210625802255528       0.120512097946906     
  0.411933853887816       0.258984823956478        1.08685447674730     
 -0.621187327210856      -0.215128033337341       0.366878131631006     
 -0.113767253763347       0.736030119479814        1.14397906998264     
 -6.676069593377260E-002 -7.372878569439742E-002 -0.460477908758194     
 -0.247786072396823      -0.157823843505914       0.667883976358517     
 -0.937485742247593      -5.054447509699602E-002 -0.369030967164098     
  0.151303685572080       0.166920314897692       0.228604844491481     
  0.282194625819797       0.648983751693352       0.219873543716555     
  0.486407600896888       0.170668631994771       0.479983750560388     
  0.194704482487703      -0.402330702383990       0.132162844859298     
  0.515738910173829      -4.501655913312050E-003  -1.56474808525806     
 -0.226210064800618        1.68884504805751      -0.682008272580193     
  1.382887093713387E-002 -6.024044371029365E-003 -0.398416945630327     
 -0.291638063548543      -0.373104749283454      -0.547095508907846     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -34.0050329186987       -18.6982405150918       -80.2564074016273     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -10.1609175424924        9.35517813026171        5.01828408829995     
**************************************************
     Configuration num.    690
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.472555728651337E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.84142147908689       1.417185053727374E-002  1.406500246139097E-003
 -6.754762372328808E-012   7.90542603666564      -0.170660970955702     
  1.501558368410665E-012  1.932192737495933E-012   7.92784707347718     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.64757347810758        6.08010184762653        3.17896483637733     
   7.40172946675241        6.12249653229802        7.39679352383068     
   3.40805753742619        2.33940625247417        3.22853446419184     
   7.27428949796811        1.99833270074357        7.31393221624091     
   7.54258547210003        2.08346562142211        3.51644988486888     
   3.35878033669414        2.10751418081286        7.33420893390887     
   7.56142806818198        6.03149275895770        3.19484735083278     
   3.38116872028139        6.09143961943937        7.25045444825858     
   1.50437932201041        4.15880038034051        1.24931511119107     
   5.33950570899577        4.03357278409530        5.26035984895082     
   5.39370408322618        4.12093803800184        1.27472968878112     
   1.42605822048708        4.11804322933119        5.28725450425636     
   1.48395970925002       0.107363392436095        1.50835842911548     
   5.43596385566341       0.205502294721821        5.43991996749340     
   5.44944003281011       0.260240322375464        1.47016013121304     
   1.63509628761337       0.212119694686952        5.33333656490084     
   1.35606698133677        3.55306991782049        3.16060532141037     
   5.24850639955539        4.37231807319296        7.40171655859795     
   5.21651401615838        3.77229135011481        3.20852851634773     
   1.56505935148828        4.30816712230220        7.22325643068275     
   3.32047449433779        4.28975649958253        1.40376471552515     
   7.40400405295418        4.23764994071252        5.34318265131638     
   7.49419160301966        3.84189674049928        1.12306516475032     
   3.48205872941863        3.88417952590983        5.26760218887845     
   5.68365267420261       0.430285118674716        3.44208568306938     
   1.62289264002961       3.264254535208246E-002   7.56457288673864     
   1.10116851025320       9.293926858043021E-002   3.52612603956838     
   5.05212407370707       3.043694619217468E-002   7.22050913380626     
   7.45612886586695       0.363208155740454        1.05052197788547     
   3.47265850085003       0.610888339254564        5.11256703121852     
   3.57086555669745       7.169302963408263E-002   1.59536768359629     
   7.45312078994634        7.60488044008256        5.45597456898888     
   5.70936111824313        5.98122997085884        1.74132275665721     
   1.85889339217468        6.05649378951721        4.79191039011125     
   5.31654970125496        2.20953034384036        1.00832812210625     
   1.31999682100786        2.22021726587240        5.82201701666938     
   1.72774021994729        2.10147226446286        1.50381734032762     
   5.74882464776204        2.24295102026370        5.51400095367566     
   5.26105691570190        6.14828715267130        4.72309244714076     
   1.28214036206413        6.08833849828733        1.27650908425068     
==================================================
     Total energy (eV)
--------------------------------------------------
  -274.660608243707     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.573391800671690       0.279399847235068      -0.502856857306922     
 -0.319869341164616      -0.228999064913086      -0.508703219117746     
  0.334992635937082       -1.37576012825831       0.148630291859119     
  0.720123044124471       0.579092454708442       0.297851210435534     
  -1.54228995442893      -0.242036162743526      -0.280025381141614     
 -8.206612956799042E-002  1.417447524740521E-002  2.977506758843930E-002
 -0.672153692853573      -6.944418780335479E-002   1.64871846989966     
 -9.021855330253183E-002  2.635989937096183E-002 -0.306516446556388     
  -1.80381344103568       -2.80576045662567       0.676436189656644     
   1.41955710654484        3.16786854272271      -0.478035820012163     
  0.935476720878085      -0.539581042528424        2.20068540686401     
   1.65696374875275       0.129142475806441      -0.699025757821125     
   1.29778524441681        2.24555208072976       0.342827221856635     
  0.914503472343169      -0.674050895939437       -3.62188345663973     
  0.863944863956863      -0.749100496965008      -2.765157466522362E-002
  -2.04221465370403       -1.25166850393100        2.17815800942531     
  0.490562636662672        3.18227402333659        2.38166906028399     
  0.140082040138867       0.608465199742807       -3.09339460965505     
   1.30220480915988       0.383916666184168        1.10539831814351     
  0.307028833670613       0.862783188866423      -0.104653282171349     
   3.29144842648280       0.502678285063392      -6.556393109446830E-002
 -0.841433449872646       0.696239778849646      -0.286934221796034     
  -2.61810457392683       0.296016344439236       0.118464946307397     
  -1.64673835667415      -0.205676566157544       0.130923672560971     
  5.910273454038453E-002  0.211912299618004      -0.526774104180609     
   1.01084848809668      -0.104395512914353       -2.79163058553066     
  0.694763644978971       0.785570707163477       -1.96976870754465     
  0.251914456397384      -0.280003337109224        2.46538202220912     
  -1.57692235512387      -0.701646814855111        1.21704948432005     
  0.207087579740733      -0.264114849735546       8.050421329368566E-002
  -1.36791443663690      -0.552785977691120       0.456024261109649     
 -0.232222080753588        1.16405725227554       8.809488339181128E-002
 -0.353700406785413        1.85556657231916       -1.41486116827015     
 -0.334779790229283      -0.229123744582494       0.922697751446081     
 -0.447671426069106       -1.47771229246054      -3.977330060500799E-002
  6.488141600535356E-002  -1.17390130120002       -1.15430055140509     
  7.537975451439780E-002  -1.00109633803897       -1.56789572831715     
 -0.113230154698824       -2.31616657874369       0.358099403425042     
  0.554832610062135      -0.670147245783518        2.14714049948503     
  6.231524278893204E-002 -7.115384605217814E-002  0.438623120522975     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   29.3909513361176       -5.51057210062049        13.1804540059480     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   10.3151149745471        6.13601768633936        9.15888278972294     
**************************************************
     Configuration num.    691
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.472555728651337E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.84917761609186       1.163198743427513E-002 -1.481575831916977E-002
 -6.759238225788703E-012   7.91561076249176      -0.169269671776895     
  1.505312180458536E-012  1.929790774734983E-012   7.92330097926159     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.65902788285876        6.07156691857493        3.18369849454230     
   7.41620782412927        6.12965450360689        7.37299189205243     
   3.39548633045369        2.32824566698473        3.24405848737624     
   7.25486819226762        2.01565163550131        7.29182418969057     
   7.54190922952071        2.10171929822049        3.47896491588134     
   3.35914737462514        2.09873499256151        7.30345430396014     
   7.53521818777876        6.02244993616091        3.16348730159905     
   3.41407850537345        6.10288058224174        7.21710137872369     
   1.52283255666334        4.16438670996200        1.23724224142859     
   5.36144500710364        4.05181579168868        5.26653533852697     
   5.39211926196120        4.11734260972896        1.25395330869847     
   1.43142545298473        4.10830066324796        5.28331538654481     
   1.50658563587749       9.788300380597202E-002   1.51755555898855     
   5.45754576059704       0.196573184656009        5.41354300630470     
   5.45078833399369       0.243989641361730        1.46502736702363     
   1.61924156052974       0.184055554133167        5.31567102380165     
   1.35160938459307        3.58153816192952        3.14104126438601     
   5.35254936485634        4.35500109312057        7.36363454300990     
   5.24562949228404        3.81467894574292        3.20047817039249     
   1.60081153293874        4.30189781812310        7.21048259646853     
   3.36658886747567        4.24655916212297        1.43187643306200     
   7.37996199705039        4.21553889654467        5.29130752457224     
   7.52973678459828        3.76444478264253        1.14945417415046     
   3.44446016688395        3.90431657545121        5.27112029639665     
   5.73819914052941       0.450274580279454        3.36278168338838     
   1.63340771194886       7.740310193556328E-002   7.53249868068279     
   1.07033014471785       0.173358092957319        3.48680290380226     
   5.13106735075591       1.922173509463150E-002   7.17012537751645     
   7.47958851653802       0.311591562410228        1.05861904024131     
   3.48676642667025       0.635542123490626        5.09696398757101     
   3.53067575435140       2.777293381590976E-002   1.57414106035922     
   7.42983269989501        7.68822848127464        5.47473293037067     
   5.73581653737157        5.98640106011244        1.74654025474325     
   1.82004388628393        6.02099455453345        4.73033158476427     
   5.33014303252428        2.16726279575904       0.948047147954237     
   1.28142849545525        2.23270351116156        5.87186324089311     
   1.73488579744079        2.10938420758276        1.53828119753179     
   5.74411882873850        2.19824826438057        5.56159612813316     
   5.30946252533107        6.14421757766897        4.76334148909212     
   1.27912889020877        6.06764960347296        1.29153231031945     
==================================================
     Total energy (eV)
--------------------------------------------------
  -275.029331525406     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.299718829223772       0.144427032700552      -0.324715045426500     
 -0.308575508662186      -0.149158985253842      -0.522350043945494     
  0.651415293229267      -0.956233947804274       0.134129758563222     
  0.950903437178941       0.177107676012037       0.748890455448968     
  -1.56785500428624       0.130226744051226      -0.258733410619432     
 -9.740355661828715E-002 -2.463923070476777E-002  8.238429811452145E-003
 -0.190781226114108       4.372385481428056E-002   1.82378051886495     
 -5.626710751169821E-002  2.103082467791332E-002 -0.263020052586216     
  -1.53808044272878       -3.10832570400676       0.679030187319834     
  0.883706847065025        1.94926522607226      -0.494286423528561     
   1.14674111514873       -1.02214047898490        2.42839603823030     
   1.00046133116259       4.397492329498874E-002 -0.781967798356746     
  0.750972145069030        2.28448835275339      -0.431982485882133     
  0.805093755101922      -0.287839411930311       -4.04866378313894     
  0.777270280436780      -0.763827601046140      -0.668198607882179     
  -1.79369192098167      -0.530238626745211        2.17363323473907     
  0.643977576149564        3.11083849195920        2.62603942693825     
 -0.108336719199807       0.812232025685073       -2.74070320111730     
  0.950567264779261      -2.155357013494487E-002  0.993401772196053     
  0.219047574403627        1.01284005244399       0.177184218101102     
   2.43150087623454       0.648152952982828      -0.371972494412549     
 -0.245132483789635       0.746899246141748      -0.201265070122210     
  -2.42569568381394       0.694739013107297       1.283643328547081E-002
 -0.545522867947047      -0.186957725285967       9.076631891560925E-002
 -0.265294006522931      -3.381390498574753E-003  0.456014813080695     
   1.04708873924704      -0.458019483025017       -2.19164317016194     
  0.946998501978844       6.231676472802856E-002  -1.16851874198694     
 -0.270151922344803      -0.558260221685422        3.23117788948304     
  -1.84791847126639      -0.405625279932491       0.864442748524070     
 -0.269529480729543      -0.719330058514284       0.126338664370137     
 -0.231855601053421      -0.501595693273064       0.433117489881248     
  0.333045643104833       0.716470820725631      -0.167783861523759     
 -0.794667162694406        1.56359604466139       -1.78012754403633     
 -0.302914810676816       0.431355900067775       0.876331030770672     
 -0.583336214701182      -0.717479984300697       0.354482472211469     
  0.461118865310641       -1.45761472982343       -1.62103130162749     
  0.155990468632740       -1.47324305424888       -1.75975735232075     
 -0.635554069647566       -1.11642093333763      -0.341249538730390     
  9.895892680183209E-002 -0.582694568377060        1.55170482085664     
  0.138506613609461       0.449723613736919       0.344996821457956     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   15.1460495563401       -18.4106900740131        14.1151919093021     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   8.65661638585865        7.52175369862197        13.0903881649745     
**************************************************
     Configuration num.    692
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.472555728651337E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.86144592330890      -6.270064120465223E-002  0.241983470828898     
 -6.466471714779543E-012   7.86097513307934       0.256063379119208     
  1.372678007738892E-012  1.966344487016977E-012   7.87915625499794     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.53549113607864        5.86351265236681        3.41841491785728     
   7.29623899360492        5.63534749799221        7.72574451256784     
   3.43423256447662        1.93646155060740        3.56266035405616     
   7.62429564942982        1.75674142310383        7.25819523474640     
   7.54806789138869        1.64183003482458        3.73671248059681     
   3.64692330065161        2.25229602357563        7.79019374575591     
   7.32057917394319        5.73178657517914        3.72737437934355     
   3.17104581916534        5.89382315090390        7.62051409117435     
   1.57529395689674        3.93978073960209        1.54542483046048     
   5.49811305885823        3.89101163357026        5.51922415611949     
   5.53393287916362        3.87130794642782        1.77409697587985     
   1.62809668129054        3.85752136731860        5.49392732183628     
   1.55923989314225        7.80727243604188        1.62971253677142     
   5.46515142515045      -2.271482896888316E-002   5.54495599931714     
   5.53086666634753        7.80581726271880        1.75857071285893     
   1.67336005550337        7.75021808644674        5.62551610114107     
   1.49135225974453        4.21346602827402        3.40436732351719     
   5.61826223219656        3.60857323714515        7.68722156019481     
   5.36451009985424        4.09444083965660        3.70254008579605     
   1.48338175992289        3.89489689229874        7.46140629029946     
   3.61803455881577        4.00689625859966        1.64427621209484     
   7.49140030889225        3.53549175726783        5.52659623327072     
   7.54964482313294        3.81470956881948        1.97246888077717     
   3.52280228511969        4.01554329081172        5.50507427051379     
   5.72129464291597        7.46110716229289        3.58154357283541     
   1.79799055866167       0.575459981918081        7.24187621949966     
   1.17256645646647        7.60543715961800        3.67302762200426     
   4.98324417093692       0.280564884884984        7.42678936261253     
   7.48441808322563        7.52684412819654        1.36081767690544     
   3.55221796383794        7.26639010742401        5.41016114569767     
   3.56265784864053        7.77018195221004        2.03316710034829     
   7.37851286500533       7.510910691174046E-002   5.75213602265805     
   5.49316336230582        5.86938802953792        1.46423442852288     
   1.40479920207490        5.85598091113577        5.76281606111699     
   5.66777719588085        1.79203836027888        1.99778917028675     
   1.77236437260154        1.90385540502252        5.46204863278802     
   1.70001925109857        2.03075568484220        1.79231217960045     
   5.36857475381921        1.93555060988415        5.14300658902208     
   5.64425764836939        5.78529507064226        5.80361642701711     
   1.32672354420566        5.88139649879240        1.23956708650818     
==================================================
     Total energy (eV)
--------------------------------------------------
  -275.543082137428     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.150510320133669      -0.517492513876049       0.871285282668429     
  0.387145170653895      -0.265463245691218      -0.679493499734665     
  0.574567653952855      -8.147837385862387E-002 -5.422642819008865E-002
 -0.726845496668923        1.18563569818158        1.96744156101404     
 -0.291193407656755       0.873741112023905      -0.688849600787077     
 -0.736139761333835      -0.921323261777602      -0.935010562957950     
   1.03776505333037      -0.357964933456461       0.113178602219882     
   1.69538332236176       0.339063769324838      -0.736806288463893     
 -0.550865607916697      -0.203603876422599       0.327549078811984     
  0.220973812318372       -1.19191405056141        2.97332467671230     
   1.79414669655591      -0.825318198144294      -0.900632659477727     
  -1.38248509928901        1.35806405041113       -1.19183996127413     
 -0.353971829915751        1.24971743337878      -0.493892742807506     
  -1.22798918134428       -1.26822399610554       -1.13415893615298     
 -7.266903203306172E-003 -0.157791198402484       -1.18634249696794     
  -1.21675673516398       0.592389159055876      -0.318515333069291     
   1.07345254350650      -5.707065879131637E-002   2.25516376111626     
  0.421638380723871       0.166226244306294      -0.833579360266311     
 -7.377244423170430E-002  0.538688834395996       -1.90803064464854     
  0.248495351043329      -0.836018477511278      -0.300029704366588     
  -1.46551752478336       5.861086416253023E-003 -0.235907156961835     
 -0.229842559893147       0.449627671787886      -3.586234080579018E-002
  -1.62994997051820      -0.123154937738902      -0.414249201940269     
  0.623295411171704       0.145229832012314       0.524525298982920     
  6.705954430599335E-002  0.156224285084822        2.24428159069346     
  0.602671117409832       -2.56854842185964        2.06328886080860     
  0.898188854353115       1.440459533128711E-002 -0.597476463212520     
   1.02744075977930      -0.536443685353357      -0.165585290817231     
 -0.571891588304129        1.68399610777908       0.591405179160385     
  0.187480029029030        1.55572288401603       0.290196493888641     
 -0.811488064212212       0.669991259995086      -0.275077117632629     
  0.691781640391601      -0.601445213540984      -0.334367535926991     
 -0.526961318867887      -0.766978239270985      -3.268583456011541E-002
 -0.486904229529751      -0.584108091376912       0.169074845950394     
 -0.538604737699077        1.50976637503093      -0.368849822857698     
  0.179973215733298       0.422040269099325       -1.93315391205326     
 -7.355110250270663E-002  -1.49695337848864      -0.236493334983112     
 -0.211919934877270      -0.768910995275328       0.523011963506616     
  0.497628878275946       0.812498786095000       0.504854257088777     
   1.03979763943020       0.401360536811428       0.578006591464394     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   5.35139650217691        8.61338474906307        11.9456126720675     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.82873504945315       -16.0069617434509       -16.8241855259196     
**************************************************
     Configuration num.    693
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.472555728651337E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.86902469729780      -6.326267775152780E-002  0.245722357962050     
 -6.462210772457682E-012   7.86264338436727       0.262347734437274     
  1.368605713547114E-012  1.967090569958085E-012   7.88542610910465     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.57758761288297        5.85170054418793        3.42270619667455     
   7.29207139058789        5.61896707417921        7.73830528629067     
   3.44168484313508        1.95271165233976        3.56845724348809     
   7.61177998340095        1.76714452488580        7.25074852811694     
   7.55205354881861        1.67305008082518        3.74603661914648     
   3.64672935326238        2.22890862654224        7.76375711966094     
   7.32518756213652        5.69298110475200        3.74850067902592     
   3.20064427122380        5.88224405322575        7.60645099219835     
   1.57230571029372        3.94362415957397        1.58380088859468     
   5.51963146189478        3.86899769657429        5.55294775729662     
   5.55998122316272        3.87587602913182        1.76900762492657     
   1.64670907417547        3.86186054848483        5.49283018411222     
   1.56870522811991        7.80265026751418        1.64705309684523     
   5.48021652212187      -1.095283867862295E-002   5.54720741169807     
   5.51148687815449      -4.080245409733391E-002   1.48106414836671     
   1.64605750369652        7.77584139815346        5.61885457822858     
   1.50511139436337        4.20536769382118        3.48129428666413     
   5.66106756041635        3.51145924062471        7.63130805752641     
   5.33456218808563        4.08479608184487        3.71491761583224     
   1.49844651663534        3.89667083933357        7.49628470043855     
   3.63644779689967        3.96779420679002        1.69533752943762     
   7.47393537445944        3.53063630077577        5.63208393467260     
   7.54551889959362        3.74942617937474        1.95908005257145     
   3.54537591232033        4.00384984170933        5.51068367429339     
   5.71862468669426        7.38609888128732        3.61876102430063     
   1.77853106863647       0.601711391826911        7.23286066940065     
   1.11264595084846        7.63764185712318        3.68832421979290     
   5.01048697571637       0.271674120887644        7.47521057312958     
   7.43066375578284        7.49858355722582        1.41796269986490     
   3.53405863391252        7.31627052558402        5.39662664994782     
   3.55457113829405        7.80020831692315        2.08290439269239     
   7.41729023773916       8.078132233259828E-002   5.73279701954314     
   5.42136956426185        5.82718926501154        1.53569006041712     
   1.39796604869907        5.86834346856100        5.76129603284054     
   5.64790174853603        1.78258622008153        1.96709863682279     
   1.73421218706374        1.91836114778985        5.49839444062969     
   1.69947614860773        2.02524319658687        1.78180534378366     
   5.38908713067788        1.94793740485535        5.20402302401744     
   5.63451063021460        5.83096861023186        5.78655880343933     
   1.36714609329320        5.89568998313718        1.24852736032545     
==================================================
     Total energy (eV)
--------------------------------------------------
  -275.744290368333     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.149122329393403      -0.343998277441104       0.992876649824135     
  0.388809304137288      -0.132756368734555      -0.590573657866655     
  0.617969992834890      -0.105069387992550      -6.610574747181180E-002
 -0.724298022514828       0.929110010030578        2.31577028459353     
 -0.423827836603726       0.726682683187255      -0.769686707797165     
 -0.851288640004557      -0.634654143429821      -0.616665597707355     
  0.928869525498953      -3.147715894636824E-002  0.137821170352079     
   1.44202365046162       0.301941206562243      -0.731585300913708     
 -0.113922287755588      -0.352142313310732      -3.243907418385587E-002
 -6.829747911362463E-002 -0.287828721324952        2.36118312388281     
   1.03752132201715       -1.39962566609523      -0.861153389696947     
  -1.62872359130108        1.43789729257110      -0.462279366690150     
 -0.898676472306922        1.49563766708054      -0.431312885965464     
  -1.08309290221265       -1.58953289759794       -1.25644086286973     
  0.337693973644399       -1.05256801064553       0.511226567991460     
 -0.900301746001737       0.207048353906200      -0.151660089253298     
  0.790996801888794      -0.189991632117455        1.38118885424864     
  0.137070027281749       0.780036012938190      -4.340918290250786E-002
  0.362593549478622       0.268398601908483       -1.65649743039584     
  0.331895020357755      -0.680636104445387      -0.421116087921242     
  -1.53639302213542      -0.191970684756890      -0.501793627650014     
  0.349819843005015       0.713286770505636      -0.614660527724618     
  -1.22693910304014       0.214699172311914      -0.196972872741011     
  0.334785923366257       0.152052974812901       0.663149641846438     
 -0.153786444238475       0.968439737773043        1.33411612531925     
  0.709703755999528       -2.91646099828215        2.29103866703862     
   1.14421837105323      -0.102978567951805      -0.849783983133255     
  0.826165843727372      -0.567156695406102      -0.809852406258451     
  7.109497306486537E-002   1.45516226098040       0.273255550945675     
  0.210409791538566        1.51890198628258       0.443197128105304     
 -0.852491915754500       0.596668007798800      -0.408953912501560     
  0.205262595124669      -0.557019280419407      -0.109348230711384     
 -0.149033015890338      -6.045953792992485E-002 -0.660747530438066     
 -0.393449148673717      -0.554317148281079       0.239636898601571     
 -0.354431111539667        1.49489224556025      -1.167522009309248E-002
  0.378960031678473       0.618619792626074       -2.24382925909202     
 -7.307701432481029E-002  -1.42971732790119      -5.246174215218694E-002
 -0.311966711529087       -1.00465796617930       0.167139671231630     
  0.499770142237302       1.429007964662261E-002  0.787268132609101     
  0.785108808513059       0.288294873302515       0.657279751089160     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.858135132868062        8.28719218021337       -8.70251103838089     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.24835490565960       -19.6647056077059       -18.9687687978369     
**************************************************
     Configuration num.    694
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.472555728651337E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.87670617340403      -6.413199902555446E-002  0.248138181825233     
 -6.455170129408645E-012   7.86262388454838       0.269632689201995     
  1.374892615045971E-012  1.975537926653992E-012   7.89184111696033     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.61935027032306        5.83477364457447        3.43054958305304     
   7.28886683790607        5.59960054854343        7.74920435917238     
   3.45127778724805        1.96692084455156        3.57231178317227     
   7.59847159474658        1.78034760745121        7.24824612890704     
   7.55521680246308        1.70500727268267        3.75140057449700     
   3.64416513350368        2.20258314016392        7.73504073841892     
   7.33372109104413        5.65198842778651        3.77074369064948     
   3.23479992647543        5.87180594832925        7.58965632965367     
   1.57136779264533        3.94509926086014        1.62240950095009     
   5.53970287020478        3.84388801368857        5.59196996281947     
   5.59099605372388        3.87591835131227        1.76179093269007     
   1.66017366410138        3.87017005239896        5.48868290462033     
   1.57899159686674        7.79948113811416        1.66371100110909     
   5.49223046826223      -2.689798490955736E-003   5.54501966436781     
   5.49286050092057      -2.935667324170378E-002   1.46026202347795     
   1.61652208064463        7.80122513599452        5.61368619713633     
   1.53742791417921        4.19650862752619        3.57942393230823     
   5.70681881705380        3.42640067125209        7.57331897558784     
   5.30774521049857        4.07709082727652        3.70349555100419     
   1.51645731944767        3.88669331863412        7.52284411542021     
   3.63386362262452        3.91995632972796        1.74111247473757     
   7.45818438829088        3.54090787946618        5.72764782260261     
   7.52986958652191        3.68444702013026        1.94503391596627     
   3.56899597368847        3.99239966106769        5.52360006979552     
   5.71440961873498        7.32313941439129        3.67233169118922     
   1.77175848408585       0.594538100767229        7.25499693349839     
   1.06789493349504        7.66090368788133        3.68573058840409     
   5.04713531538877       0.257951158106645        7.51038839545055     
   7.38047598153699        7.48477933554216        1.48133782696573     
   3.52181751375208        7.38017681399044        5.39162020486505     
   3.53409275975501      -2.847378415514179E-002   1.85833262069014     
   7.45753986758857       7.568740909130729E-002   5.71088796874765     
   5.34455227131310        5.78415488488794        1.59833553944437     
   1.38913957748054        5.87054578556859        5.76665390492233     
   5.61883859744310        1.79479276001779        1.93397672485812     
   1.70113913080653        1.93827875152390        5.50856452385970     
   1.69925858491927        1.99921256852956        1.77178514299886     
   5.40582882576225        1.94393448716618        5.26596508950161     
   5.63130940499426        5.87639856844122        5.78554432224296     
   1.41692365178766        5.90436408617514        1.26523498894991     
==================================================
     Total energy (eV)
--------------------------------------------------
  -275.717462200184     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.288308878518488      -6.217135016572722E-002   1.15229388743108     
  0.516990198020787       8.106441253154968E-002 -0.530974469469000     
  0.660983539308751      -0.155088869841085      -0.110640156334665     
 -0.468108663230679       0.337295991352429        2.52716754922812     
 -0.499233997956728       0.452601522625690      -0.791828100479950     
 -0.919878673234545      -0.436653989368690      -0.338765030612061     
  0.781146914148927       0.359749687373423       0.181848918223434     
   1.16160882001807       0.282252522722771      -0.723283490375338     
  0.187405955109417      -0.669934177715023      -0.334866515443444     
 -0.535648277720387       0.534354284903811        1.19230672389487     
 -0.153985642571435       -1.93889798377978      -0.761631238754796     
  -1.64675024516028        1.35918861509191       0.655361455658976     
  -1.25675976104283        1.54681791306542      -0.274004113681773     
  -1.01588388789263       -1.85003373091443       -1.48904327627984     
  0.540528603116155       -1.56046660034045        2.00499119595080     
 -0.435846848897851      -0.186999611988645       0.109424154202835     
  0.386668995669944      -0.274088547410090      -0.240855037829591     
 -0.311737351269911        1.30165029272919       0.826640804362144     
  0.844102495134672      -6.262912068905879E-002 -0.830464628935894     
  0.335906384109703      -0.500132793314269      -0.197484374221896     
  -1.22970281864534      -0.292498050309524      -0.732662612613200     
   1.03916853661612       0.949670170418925       -1.25441963190938     
 -0.550486035380289       0.556838395949976      -1.550853359135278E-002
  6.030637732918855E-002  0.149215951625568       0.770347136530536     
 -0.247094381686582        1.62480604195283       0.564516913174652     
  0.631117004023105       -2.76719199541734        1.91711876885241     
   1.27139859450182      -0.228213590300305      -0.926454779373537     
  0.488874683932704      -0.459246249738310       -1.31206030017468     
  0.528475448543582        1.09479514007765      -8.551801328849651E-002
 -8.736869874689827E-002   1.33983358023717       0.471633051270541     
 -0.521586287395414       0.384873900505584      -0.471617475454426     
  4.593827058185995E-002 -0.324324499894463       0.201467887383552     
  0.225699234673863       0.832206339237229       -1.17061115971697     
 -0.272266345642746      -0.277954509076068       0.292981956854973     
 -0.203353148294357        1.08687755428891       0.214943827064319     
  0.499721498983252       0.383423465096125       -2.19292882102525     
 -0.181644866887440       -1.10366528240817       0.110721834638122     
 -0.317874381052267       -1.08404059559162      -0.187268212899435     
  0.437581872254464      -0.733787725809605        1.07327353368969     
  0.493372023602563       0.310815998943034       0.711174707079669     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.16328188821261        4.72123002557317       -18.1417804394632     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.597249292307555       -24.1418522077231       -21.0168832365088     
**************************************************
     Configuration num.    695
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.520303985750588E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93560933814963       0.132325616795887       8.704652597785771E-002
 -6.988197257429902E-012   8.04848125736554      -0.119575762992707     
  1.664648466558992E-012  2.110127021258719E-012   7.91153146307881     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.15481684807557        6.08266605502625        2.88298693656188     
   7.05995881503429        6.01310346658475        7.03815765218841     
   2.86152662029397        2.06580863480385        2.64544130531391     
   7.31935476334212        1.98332128484160        7.00848884169091     
   7.15670473961007        2.39421699039679        2.96256214348749     
   3.51694500663131        2.16884521399168        6.77001961286861     
   6.87620632586418        6.05071089877389        2.68953216380119     
   3.25567630588115        6.37016820084516        6.77387010668057     
   1.04876904977600        4.00691651232593       0.749521463218111     
   5.11537748245848        4.02798483319250        4.88000782440256     
   4.97431727795523        4.08701138556604       0.919919475979790     
   1.20675957340560        4.02208226881275        4.80359260707222     
   1.24297223277894        7.95608257312621       0.736407140906542     
   5.32593249163189       0.108881233253418        4.90269420498672     
   5.25149699296268       0.322967620977591        1.05916369061848     
   1.09433058160972        7.89325842595640        4.64779586167975     
   1.09470980700750        4.18074573357673        2.82671827258935     
   4.90839944920536        4.13807929575917        6.79495100430519     
   5.47797185847458        3.90607039779509        2.93845527059980     
   1.33687077137879        4.07225087557341        6.62303955943219     
   3.04135785670049        4.04027554461489        1.21931535899556     
   7.22549351031275        4.29432506622005        5.10947818194786     
   7.06017049106201        4.00374039837245       0.858745986981001     
   3.15566804906969        3.68074460799739        4.65248614483252     
   5.55248241727780       0.399781524159092        2.96029207460397     
   1.47902555045127       0.183949316398829        6.61013817141888     
   1.31782569586220        7.93761981592650        2.78292965393745     
   5.48379235301918        7.85002765914993        6.68204098730592     
   7.23425778713468       0.259752957001332        1.05000460176958     
   3.56998539611122       0.248425689103065        4.90764264081029     
   3.25328886892505       0.185662257473688       0.923717034133525     
   7.25742713928080        7.42902045733345        4.98711035090186     
   5.06497125885009        6.22015994511993       0.983701394387724     
   1.63267119132078        5.90618344640634        4.78815860461324     
   4.91193988456542        2.20275963633467        1.08637710241377     
  0.820631299538190        1.91771046531005        4.77150497482783     
   1.21139386671051        2.01185048166924       0.818565306953046     
   5.61616867660550        2.07396987754160        5.16890059243639     
   4.74159747315131        6.06676762103807        4.85349371295714     
   1.24738181698778        5.99704145021873       0.765369841813528     
==================================================
     Total energy (eV)
--------------------------------------------------
  -274.690858988251     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.160321107360897      -0.286562838201019      -0.406265198421363     
 -0.113322876535878      -5.317850626345554E-002 -0.711048132571132     
  0.361964933082402      -0.148461967356630       0.910391784096517     
  0.344138579132221       0.118961585645170      -0.640693970906095     
  0.821878160045124       -1.28907512795223      -7.651607337661391E-003
  -1.51113185864951      -0.869457664009321      -0.126095980016432     
  0.759000763261370       0.208706125722764       0.851592655604645     
  0.150845523041961      -0.320635609238285       6.177360708725778E-002
   2.61942632350800       0.284400623500149       0.937125633294375     
   1.01781112489985        1.15342127356246      -0.505205874833012     
   1.43773653047765        1.24134401417182       0.291493528086517     
 -0.488717112833142      -0.688045977076128       -1.49499118032302     
  0.317897727058403        1.65156018955999      -0.110073905724333     
   2.06327548492737      -0.751223703385779       0.318760678870895     
 -0.446138528800133       -3.15723288204406       -1.28518425375138     
   1.22973332792495       0.673115670889854        1.13754567878213     
 -0.881857496945532      -0.463878927395091      -0.490985387718481     
 -7.087096623800022E-002  0.514676101212879        1.13001043420299     
  -1.54139185456767        1.53109473698669       0.258165811751579     
  0.368812510109900      -0.425839054537345        3.10001177819170     
  0.235312558269511       0.476341137815741      -0.783028507720086     
  -1.09642480144859       0.371772038024902      -0.190117125464494     
 -0.783422712494323       0.328264840852391      -0.558140712453843     
  0.449441423143653      -0.466552447128669      -0.247064490455491     
 -0.298016577513607      -0.492001306063734       0.573735477958747     
 -0.452279208346383      -0.583442048141869        1.75890588460530     
  5.212044880058121E-002 -0.107600385555782       -1.06272637314712     
 -0.823158595554366        1.22959113722648        1.87740304117290     
 -0.288998584581677      -0.348525957299785      -0.460100495857960     
  -3.44633442879234       0.797219444112783      -0.402981660580323     
 -4.278444325411361E-002 -0.255382868586615      -0.167408402889456     
 -0.502508356865024       0.416914230598177      -0.906016610156593     
  0.418269991706336      -0.356328866533730       0.150576799264394     
 -8.171089630142084E-002   1.14797184810858       0.199899590288379     
  0.250186073244910      -0.365175676269699      -0.930564787023569     
  0.168805086241449       0.252787426068559      -0.476928569122651     
 -0.225410099717971      -0.103706230177775       5.380570631436218E-002
 -8.260841337982491E-002 -0.663210259359028      -9.251794181141303E-002
  0.764502985331298      -0.469042605685654       -1.15810987028685     
 -0.485279779783296       0.268303683789944      -0.395527864249349     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -12.4722765261732       -60.7573946292152       -28.8696151397423     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -18.2866404378916        5.84982824152938       -6.39939615580593     
**************************************************
     Configuration num.    696
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.520303985750588E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93474947196913       0.129747425298905       9.343425736097083E-002
 -6.983688523062458E-012   8.04115491680016      -0.131598475264171     
  1.661450705338277E-012  2.111005737894143E-012   7.90667810512730     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.15707571615573        6.05303743736406        2.88447575185425     
   7.04195090913250        5.99949474942513        7.00426048975353     
   2.87546767455457        2.06716053568095        2.64923735405272     
   7.31159572417439        1.98325793637434        6.99348620223079     
   7.15503687488087        2.41154213052764        2.94090654420163     
   3.49935001268611        2.16768549231158        6.75221706014263     
   6.87746967572810        6.03629972104203        2.66623137923320     
   3.24402721177766        6.36514455513133        6.76719050455460     
   1.07527204292331        4.00968925927619       0.753631259611182     
   5.10833091607688        4.02829828436908        4.88054742773895     
   4.97357100135107        4.07486092139922       0.921019632645921     
   1.20045271492832        4.02807042047963        4.81767260269168     
   1.23604963582306        7.93907816108407       0.716647230027028     
   5.30853411401957       0.111666571426868        4.87933465019786     
   5.23750755072087       0.316803857204022        1.05567894911992     
   1.08328775055988        7.88652298812526        4.62058230255928     
   1.09607443016451        4.17903536833598        2.82483588891296     
   4.91875349611761        4.17293612927259        6.84259833591647     
   5.48182244402775        3.98843653429894        2.95128402426263     
   1.31231861397790        4.04782957180609        6.58141884860062     
   3.01101066162420        4.04379432692310        1.22710666976011     
   7.24092577642637        4.27675390477806        5.09178529111462     
   7.04823949965068        3.99816613579143       0.758657220803161     
   3.18073938018266        3.67654987934050        4.60646610735845     
   5.51808870201709       0.439891670727888        2.96659420460069     
   1.47266558790052       0.227540122763178        6.67548280522510     
   1.38024617053544        7.97081800434841        2.73067345893958     
   5.38704396327865        7.82547188111889        6.64564134087266     
   7.19776921506121       0.221567847438651        1.01444223932240     
   3.56975249384867       0.315781092833758        4.87257196494945     
   3.24976766384100       0.236448428052816       0.939549855810048     
   7.18683818014718        7.42973992974264        4.93002132260818     
   5.07538223734761        6.19670751965266       0.957967241438493     
   1.62505450723237        5.88377218611727        4.79094713679570     
   4.93992487169124        2.19720358109657        1.13534814679434     
  0.817461025986828        1.98250585909095        4.76053291999782     
   1.17934672499983        2.04336229535398       0.815936102370290     
   5.69713958227026        2.03284974770059        5.13404652489695     
   4.73083499954893        6.06548252910851        4.79562944691772     
   1.32393934777719        5.99597966759657       0.767146643922739     
==================================================
     Total energy (eV)
--------------------------------------------------
  -274.730357939494     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.205505869250888      -0.262427162724315      -0.505200249297389     
 -0.192005526504862       5.733321625118965E-002 -0.653459546890370     
  0.202551825839763      -0.182889030329999       0.935994815786826     
  0.461650050577676       0.162667486284968      -0.523032420143932     
  0.684439347880403       -1.12554972637434       3.210319769652394E-002
  -1.37662751681590      -0.820223124869498      -6.752681370148463E-002
  0.758951371865113       0.303977157703736       0.833489445695668     
  0.257241768318842      -0.259949072563071       1.607084149925934E-002
   1.77681640020216       0.477068702863009       0.917756122136186     
   1.39839308135602        1.01323856259387      -0.217774238591057     
   1.24314484985784        1.45144593588428       0.481428768983807     
 -0.407470502608820       -1.30485119530382       -3.36065692696820     
  0.451475166123137        1.93487314827636      -5.816899305106885E-002
   2.30635675198577      -0.879022714212596       0.469880380184358     
 -0.610736044158864       -3.22996793196928       -1.21641924215799     
   1.18457646793325       0.995541141852076        1.21441356486240     
 -0.999440313191512      -0.358082736846433      -0.732945311674788     
 -0.269390754831268       0.173483623320548       2.524829435062673E-002
  -1.28599974865444       0.988487988990402       6.037018935662333E-002
  0.713296058685124      -0.327657061566070        4.84116945618654     
  0.987564195511498       0.290369411079281      -0.900283944964186     
  -1.41669156697307       0.621607496244011      -9.640484523978875E-002
 -0.487360819971698       0.391701455886613      -0.156112615880615     
  9.087180806211952E-002 -0.384531255569424       4.766602855314002E-002
 -0.150580951708017      -0.637304533464879       0.116397927828495     
 -0.716022841634999      -0.942292486388473       0.406748702554438     
 -0.461958894083215      -0.312063924064475       0.125429387702790     
 -0.519741689015751        1.16789675997747        1.97055625412347     
  0.151067133802845      -0.453631345963393      -0.426551694313607     
  -4.05393026851729       0.775207305062251      -0.335016679055089     
  8.131110115114294E-003 -0.364841791123552      -0.321332671360725     
  0.657379023425204       0.402630103356737      -0.772382162194021     
  0.259068107833649      -0.196056296165612       0.212442069091703     
 -9.753805987504532E-002   1.91507855508838       0.215857403130619     
  0.217996040331104      -6.469548706928158E-002 -0.966172391058118     
  0.305318608833417      -0.457054571869535      -0.456466736461482     
 -0.214052272368939      -0.478840744040380       0.171401856351558     
 -0.564557463403443       1.908580508379096E-002 -1.775181545741879E-002
  0.576382077598596      -0.414478246046662      -0.801640782737038     
 -0.663409518000736       0.335255068048930      -0.524021124449312     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -11.6219090869737       -56.6908377850898       -26.1530882737468     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -16.1725800157508        7.43400900289475       -4.05624340211256     
**************************************************
     Configuration num.    697
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.520303985750588E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.90657849251565      -0.253091880464335      -0.117492885735864     
 -6.863867251287925E-012   8.00360728207643       0.174694828791389     
  1.360427385118265E-012  1.996356187638160E-012   7.81776872382247     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.77904605953486        6.20849861885002        2.47782362842546     
   6.72523591702107        6.14676853239218        6.80057981074079     
   2.69565919895446        2.25777242916653        2.45565535794997     
   6.84905885190538        2.29599680576627        6.46892143589703     
   6.85592332981984        1.82953844858027        2.42318321540740     
   2.88852804068132        1.98662841883649        6.42128066645162     
   6.81327891253990        5.72403699966653        2.75530159333172     
   2.79415977355352        5.76473592049110        6.55596003786221     
  0.967473920384322        4.10175837872559       0.737822078261831     
   4.76022773408698        4.08968394235937        4.55198566614465     
   4.92775377425125        3.93611103514737       0.693120374439379     
  0.864449615725343        4.05307606053875        4.77255691155777     
  0.821316243222442       0.177663250740281       0.530224885449108     
   4.80080399134514       0.118880132703106        4.38826169696481     
   4.73873928052573       1.667209165074143E-002  0.528397778740704     
  0.911873753509424       0.158573730125066        4.54077664246930     
  0.664607879627155        4.03226914972858        2.77918940301352     
   5.02028072323951        4.02857548852548        6.66398304928361     
   4.65576560830261        4.06994916263612        2.61048999394573     
   1.26877783530593        3.64651350808210        6.67280472662647     
   2.92907510114364        3.75155362732837       0.578349249178386     
   6.76126601116745        3.84813098927676        4.66009298624799     
   6.92895064647580        4.17874966655487       0.650350659324068     
   2.76586216136128        4.42102347281093        4.49219522212104     
   4.84703538606391       0.285726691064607        2.43467939283904     
  0.595951599702967       0.147835048200990        6.43390353540215     
  0.691091753743858       5.331472649765571E-002   2.57398115855941     
   4.88729285900624       4.261883398900328E-002   6.47763400955996     
   6.83179858696358        7.73046689788544       0.787208412691209     
   2.83292247024282        7.75906890522361        4.56059750181120     
   2.73394646684827       0.529748085449673       0.600217648624977     
   6.72355773022531       0.409403645653726        4.46688188827496     
   4.51967012287095        6.02795160490870       0.618167128451980     
  0.500752200976775        6.20817155940318        4.90471980324457     
   4.98360532178862        1.95934019868306       0.665255067902151     
   1.16216943363518        2.15959334387151        4.43113924740237     
  0.688702117023681        2.09871831208499       0.454830987123109     
   4.74403704292513        2.11917642696406        4.43984465443807     
   5.09158455388961        6.03565781414794        4.64417389712001     
   1.11212023727695        6.18781497964325       0.539173053101992     
==================================================
     Total energy (eV)
--------------------------------------------------
  -275.533366846310     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.105277483137824      -0.219652819274124       0.630040349190380     
 -0.291343439958507      -0.511335751899779       -1.32621978512805     
  0.722729247776692      -0.572854428583913       0.539205134056986     
 -0.700622119900735       -1.63183035349300      -2.941575256743912E-002
 -3.719681760777394E-002 -6.297195032000226E-003  0.386510547950592     
  0.655413579985935      -0.327841218477209       0.120734381357450     
  0.299675486743991       0.618103075186877       0.131640052645725     
  0.502167215735479       0.839706384553422      -0.105294172927468     
 -0.401250817513372       6.390441470980063E-002  0.355171594627597     
  0.826454094511031      -0.444272914032752       0.842991353165932     
  -1.40507486711306       0.567809221829030       0.640157502012115     
 -0.361974602167051        1.41727087947617       -1.80351723442741     
  0.249899816348848      -0.557632489926592       0.913058424986709     
  0.710882229356127      -0.769477046446152       0.996854157570657     
  0.648604756135979       0.214786508194042       0.480173294054151     
  -1.67432461581795      -0.335713230983898      -0.412925209462678     
  0.381553508631408       0.824044790107126      -0.907152851136836     
 -0.547070856924808       7.430009724636712E-002  -2.41809501675062     
  0.289505056671334       0.365298435796883       0.145749090421486     
  -1.39260974434073        2.21275875609537       -1.70956925344719     
  0.490642337818579       0.452203079007035       0.360202134387548     
  0.496677950931944      -4.018004690050898E-002 -0.335000186522662     
 -0.709341224093384      -6.630461975285556E-002 -4.519291822110168E-002
  0.651079212077622      -0.176656292206736      -6.038920820301102E-002
 -0.617114576574339      -0.983646981423305       0.938244457672107     
  0.879756374890939       0.735704408282542       0.454910871093330     
  0.674561891800077      -2.963297529616538E-002 -0.303483564379330     
 -0.449065985675961       0.107542058268936       -1.50327123202474     
  -1.64200366098257      -9.644748873951337E-002  0.340819017168615     
  0.184747420748071       0.354265238168690       0.369446905274618     
   1.14035898528501      -0.981266238759802      -3.663843786837476E-002
  0.608390366336654      -0.406876695853040      -9.219251459721997E-002
  0.120651883273353      -0.312249086265274       0.433194156978435     
  0.442242754494293      -0.768078706219512      -0.215989653950950     
  0.819497463114140        1.52314059767566      -0.472060381008263     
  0.162995217835216       -1.00331452194360       0.422398167409086     
 -0.564469384088981       0.150736913064797        1.64668088034911     
  -1.23018315430708      -0.235008109584144       0.380667395856206     
 -0.275900718230844       0.698202206767534      -0.173146122504556     
  0.243096881004851      -0.740866775066426       0.421493291834029     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -32.0160706934271       -51.1653320756329        25.4796812106956     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   22.3719428257157       -18.5047828196528        7.26725661323525     
**************************************************
     Configuration num.    698
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.520303985750588E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.91651685438058      -0.256369683206851      -0.115689455515465     
 -6.876386276496471E-012   8.00562430294922       0.170368866723658     
  1.357483570735621E-012  1.997435341475539E-012   7.80824497034118     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.79210799609757        6.19166659923817        2.48047919553925     
   6.72486867167579        6.16082490421684        6.75305699626237     
   2.69944674784790        2.27063366391247        2.46015666459499     
   6.87648739047473        2.27590566093456        6.46435389838306     
   6.83566567521923        1.83424672340871        2.41606911713104     
   2.88945964327154        1.96032474999583        6.40504836728715     
   6.81015735424890        5.74099613437360        2.74075260738133     
   2.79732058670730        5.78534844087982        6.55273057396422     
  0.992909341943094        4.11539013573766       0.745321731111882     
   4.75893687329832        4.09711343129813        4.53764540889500     
   4.92207239158933        3.94105570419730       0.679928088576569     
  0.854508958037936        4.07305200607299        4.78750333855414     
  0.831298984194519       0.167821968075724       0.513987553938150     
   4.78352013955339       0.117153265707741        4.38354470684480     
   4.73446884918968      -7.816346564053566E-003  0.511661748571667     
  0.901442985581598       0.174554630411628        4.51971957925902     
  0.691394659047467        4.05797023457130        2.74008489603001     
   5.04638485744927        4.04274380097561        6.57461707823138     
   4.69174661274073        3.99328514091939        2.65936744478639     
   1.26934729929877        3.61388063905219        6.64799691931486     
   2.92819382532276        3.74220580022666       0.513834698808781     
   6.75438353777852        3.82689598345984        4.68169739542386     
   6.98727027472326        4.12847315045504       0.649405021173719     
   2.78907419618429        4.34866480041521        4.50432213838255     
   4.81005533823959       0.277631347243675        2.41113927199488     
  0.588916093080949       0.131858624481538        6.39930867089732     
  0.646623024949288       0.129514750264330        2.61163033145281     
   4.78557557020384       3.500149999918098E-002   6.44105219819393     
   6.83330119460672        7.73829835561088       0.774042689685991     
   2.81973514747185        7.78074476232982        4.54422401272201     
   2.74600048400400       0.511786210928700       0.613672407591159     
   6.82171666850998       0.343529832386267        4.48163227611330     
   4.54234001403646        6.06177795171161       0.593894710049427     
  0.473890160112433        6.22748454195874        4.93890058897147     
   5.00029342338274        1.98457105016900       0.666528288546138     
   1.12444831799111        2.18704592101056        4.43751773476729     
  0.653322475083879        2.05907507275347       0.439128873533091     
   4.68797768935099        2.10858512470896        4.46243051538181     
   5.12953859886654        6.05840192081511        4.60929900279676     
   1.07252965207275        6.22852019081926       0.503039330597797     
==================================================
     Total energy (eV)
--------------------------------------------------
  -275.311806149646     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  4.280739976384772E-002 -9.364410231904202E-002  0.608310018025318     
 -0.332395473513227      -0.586128204096149       -1.18762668653768     
  0.662516118167551      -0.682231258103362       0.592273935760234     
 -0.896098214217973       -1.55831015956999      -2.076602176126184E-002
  4.935489851089441E-002 -3.234003935119272E-004  0.447495385668944     
  0.668035121950317      -0.214731210573547       5.083804248097731E-002
  0.385704261906640       0.554604014335197       0.110432312898453     
  0.462839424882455       0.706451445527984      -0.315400575293436     
 -0.798557458095433      -0.201415059225091      -0.338138735128847     
   1.16270648380774      -0.756109585583375        1.71487267696778     
 -0.803078888233213       0.452726419688825      -9.761164891035606E-002
 -0.406129605359543        1.30107860921194       -2.18138703648066     
 -0.192400812689814      -0.200604137471463       0.977364322954143     
   1.37729936961385      -0.687800711051394       0.688311502122361     
  0.877296039948349        1.41670804670234       0.652400822958411     
  -1.78852508764429      -0.288541747853277       4.047523622391998E-002
  0.500145785700043       0.761206924970506      -0.205104879624223     
 -0.705574910168853       0.160555023811699      -0.650262992107978     
  0.242533367456885       0.608944108483460       -1.51229110271989     
  -1.55106595852910        2.36393592819889       -1.21459283325005     
  0.794852880652089       0.570563313680856       0.737766122822207     
  0.801966355798266       8.742495923550472E-002 -0.714322514090246     
  -1.36093205214644       0.192283087955741      -0.216948781444247     
  0.250701383934770       0.370961179125663      -4.431523471668904E-002
 -0.405202237393261      -0.982523265813478        1.35601919817465     
   1.10411008620043       0.863567670551982        1.29157666663067     
  0.796725355698646      -0.330667785322193       -1.29872702979545     
 -0.245297185555216       2.873634875748814E-002  -1.49992764743449     
  -1.50097420246060      -0.185181189631633       0.228474034666094     
  0.148390215883760       0.157742909621883       0.232275177629436     
  0.785349631872385      -0.957078463374473      -1.288905533896264E-002
 -0.737464810168028       2.053630043435090E-002 -0.219384562632720     
 -7.411509891274168E-002  -1.12002343643099       0.609955138543980     
  0.751059808076283      -0.994693111363740      -0.596000438276559     
  0.597339995132040       0.919338249698594      -0.596998784690726     
  0.331854422114249       -1.17178775479541       0.221145348469880     
 -0.141978278813548       0.922674713174448        1.72731821473033     
 -0.874556417356261      -0.484411245982981       0.338040855156682     
 -0.576580064483134       0.575956452241671      -0.300885199120814     
  0.601789317946570       -1.53687669437883       0.595457864581111     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -36.6582710234070       -48.7254625807573        23.9664984928342     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   19.8073329193771       -18.0197692372783        7.78462112926186     
**************************************************
     Configuration num.    699
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.520303985750588E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.86483926607312       3.872026210726326E-003 -6.929534162997524E-002
 -6.840040953296726E-012   7.83058053008274      -0.221685870948562     
  1.396640752426235E-012  2.050798557145307E-012   7.89496483445202     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.61011660022723        5.88754117682264        2.23782692861885     
   6.67370692262004        5.72819656905276        5.93092963819916     
   2.63142501924940        1.86724613195641        2.41810071685977     
   6.54069745407200        2.03052935811373        6.32825443659890     
   6.84607873385369        2.30463021178237        2.30356175207553     
   2.67430714012498        2.29950136428125        6.33660986962005     
   6.79988899271999        6.13565157354607        2.15244447101138     
   2.63010044718905        6.05839215708202        6.26193284914251     
  0.636131240627341        4.08735007329799       0.314399557350291     
   4.54773235555734        4.18955331195990        4.30100225695832     
   4.58691488202361        4.15545044158032       0.338253788646418     
  0.681254296439967        3.97862916920379        4.26982570816194     
  0.760704608058901       0.211905052325794       0.366839395443955     
   4.77285606332160       0.188642611046899        4.47634613824545     
   4.63356574095592       0.269753117200888       0.474709537271126     
  0.996129712737018       3.066613440458839E-002   4.42212198008963     
  0.710043421967994        4.04408983702217        2.34842923920047     
   4.72429895204598        4.05684973545180        6.21258968705771     
   4.36971234362130        3.92868794979883        2.34907428984081     
  0.407162097899698        4.00509073756302        6.24728317982833     
   2.62763135867818        4.06941608831279       0.231645414568065     
   6.46917492334508        3.95782049824435        4.23260724538927     
   6.41210510903070        4.31150615194463       0.410634530430528     
   2.63343396937243        4.06292158168197        4.65274650723538     
   4.58809024216973       0.285287464917514        2.39098985547945     
  0.751267635340932       7.553472936419429E-002   6.30872063182662     
  0.634358039860683       0.331927362388485        2.32260737626233     
   5.25440455343355       2.091179331644306E-002   6.33429861385896     
   6.48603161839328        7.77800708959037       0.373576454839398     
   3.03710955283575        7.59570900024170        4.04723854647791     
   2.59616985147804       0.654189862260956      -3.336259444880368E-003
   6.53052197615258       0.214856607930662        4.22186812762663     
   4.22782874359550        6.16589529084941       0.359219791946369     
  0.651501066406868        5.93025308817881        4.45758494763739     
   4.91883364534632        2.08760315018881       0.317174446396370     
  0.781275146489223        2.11690946672407        4.36578103584781     
  0.702660061121330        2.20017137645407       0.219424898108751     
   4.56852719272482        2.14151733608190        4.38116905897453     
   4.77807772040305        6.04428366764310        4.03909071916484     
  0.531703747084800        6.14132917005912       0.267960374646959     
==================================================
     Total energy (eV)
--------------------------------------------------
  -274.088444937952     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.438721257803629      -0.119376425670097      -1.777323251187829E-002
 -0.588768557316425        1.70894185953376        1.22811834158121     
  0.596246162274211       0.952772081135249      -3.981385200398776E-003
  0.791835754186110       0.485502746289639      -0.633146527188192     
  -1.40889129112060       -1.19576972690853       8.087004478208129E-002
 -0.176963441707537       0.382813225303563      -0.721897879816656     
 -0.724413551647759       0.385404896470693       0.417560973615545     
 -3.414773612329276E-002 -4.065360619550109E-002  0.141019590442487     
 -3.842821099602638E-002   1.35816540202940      -0.249414323455398     
  0.555852973685051       -2.35897105086115       -1.12490800270700     
  -1.40424826499485      -0.408534033717644       0.336732051403981     
  0.231225420387492        1.55422303264824        1.96595091942857     
  -1.75902338272651       0.416753348146798      -0.459105308307546     
  0.304436041989530       0.557343632726169      -0.850964537665377     
  0.500101567342693       -2.28973792574082      -0.670945953829797     
  -2.09981987423194        1.66947226258709       -1.05563788214379     
  0.505637145586161       0.442930050761908       -1.02031230666715     
  3.820909175361733E-004  0.488857502876346        1.36882657382614     
 -0.313253080891621       0.253948876398519      -0.492803188408554     
  0.635219105403119      -0.279082476787328       0.399204510479941     
 -0.659559721099389      -6.293523067844652E-002 -0.223481321169798     
   1.30896321823423      -0.167686426387107      -0.814366345257373     
   2.63915265257360       9.835089934175749E-003  0.337651976558088     
 -0.355148384349349       0.795577619641446      -0.935465665953051     
 -0.714698339810882       0.220932712008528      -0.400802129378651     
 -0.351476690914856       6.398760109198369E-002  0.432641348203369     
   1.16164769169802      -0.598399723025499        1.08703505044844     
  -1.92500518466218      -0.134519240774349       0.941028609594514     
  0.879155473806116       0.507629919333525      -4.197367268323328E-002
  -5.62528996301707       0.238016407012637       0.635459276212397     
   2.52467289841424       -1.82600374525132        1.90350589987370     
   4.31719416068955       0.249473555426246      -0.789526747393309     
 -0.125921559471250      -0.602022372008122      -0.180317852530000     
  0.363668667380046       0.300435373349056       -1.26901181607050     
 -0.142494693616870        2.39498653607701      -0.294448792832491     
  0.509611730758463       -2.24409552475412      -0.180532315829654     
  -1.02118603453628       -1.02434487353558       0.490785324145352     
 -0.639854554565243      -0.307188565542541       0.503291421263674     
  0.603115822546642      -0.344084159911212       2.994329158933362E-002
   1.23765474668576       -1.43333930638842       0.128508715462936     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   41.4662876113085        45.9732639975127        13.1596336480374     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   11.7229866107104        15.5476277291923       0.386715275366801     
**************************************************
     Configuration num.    700
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.472721964349959E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.74168964906810      -6.353360260424810E-003 -5.821261371261852E-002
 -6.626629597844781E-012   7.94589264604559      -7.369142242407195E-003
  1.700518212008922E-012  1.948834731535376E-012   7.95845766490731     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.74365529747955        6.51972350920212        1.13652598833728     
   6.65835203075899        6.82406774573363        4.92399684759199     
   2.32050139839315        2.84627209008561        1.33014244103651     
   6.48165632494408        2.70687636473889        5.02692469327934     
   6.41004144880866        3.09685906725004        1.19362604518172     
   2.56833454447194        2.80137767167476        5.05231167069815     
   6.45259872795442        6.73810913724975       0.817403081075740     
   3.04250462816278        6.84154692780875        5.28727548975636     
  0.772312274271931        4.62817866357553        7.12147112747439     
   4.69562198421882        4.77158763887538        3.27578965657568     
   4.60908509013497        4.72526124639011        7.05059600097128     
  0.758323583831940        4.60172837550307        3.10383806552567     
  0.777762761778576       0.732811768723415        7.24975996049447     
   4.68273792064318       0.703355585624614        3.15457341527443     
   4.76177396994739        1.05060347290948        7.14872047923591     
  0.762141324094332       0.600537055929618        3.16667153474031     
  0.675177700611873        4.78105038298312        1.16223887558508     
   4.84657025106123        4.35113864381473        5.22790194763361     
   4.67440689962060        4.95637559812289        1.21463139668689     
  0.854834782071366        4.57283942095005        5.09070459379558     
   2.71104884941026        5.01663800703579        7.16047233535486     
   6.64509966232841        4.85878269964111        3.05760150762879     
   6.50645762786852        4.82348652896573        7.08541014114709     
   2.76031367989997        4.42335035209456        3.32599331160691     
   4.66659238647730       0.659937477015955        1.17025511716476     
  0.704236879359160       0.983812327738891        5.15544257446791     
  0.865786438926278       0.421678614327003        1.22436933741962     
   4.82381708237096       0.980777057411192        5.08457316387153     
   6.71098704957431        1.45470823473051        7.29456722037102     
   2.74177672318540       0.918579960757963        3.53789898686823     
   2.81471261000366       0.751133490530866        6.93540465231489     
   6.64704177235581       0.445666657124349        3.05250526511899     
   4.73722707084904        7.15803564167328        6.95731438967320     
   1.08919348089695        6.55951327846793        3.57319439973182     
   4.58551220113323        2.98235453409786        7.45524852909886     
  0.355523022780733        2.63552400114600        3.15661749726647     
   1.11650364250741        2.77902393558264        7.09259121847523     
   4.82925602302583        2.83531369267418        3.04465872320319     
   4.58753829849505        6.67784167952853        3.30866229590025     
  0.823816056159400        6.67013006888816        7.37398635722394     
==================================================
     Total energy (eV)
--------------------------------------------------
  -274.432669283458     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.195910254975197       0.917634504182036       0.308516849529427     
  0.563556445118100      -0.625041644340739       0.702934194358666     
   1.56162189582741      -0.984077250085119      -0.287015128327749     
   1.63464550669805      -2.807461017651389E-002 -4.540397602943789E-002
 -7.053469760600609E-002 -0.540589906265528       3.426963017504016E-002
  0.452011042779412      -0.907735102905229       0.880352474598953     
  0.369226778091971       0.113380346108484       0.851169731379309     
  -1.71528366183375       0.283275570766498      -0.425042167166624     
 -0.562158748069097        2.07467028460935       -1.16058605028606     
 -0.459826303653252       -1.69709696514530       -1.66291459441473     
  0.182333372684633        2.82113151837503        1.86539347034513     
   1.25072599882779        1.63498254366543        3.01532640389958     
   1.28696038306924        1.06101976326287       -1.84248014409889     
 -0.314804089746163        1.91285845193641      -0.743271705650310     
  -1.48820187339761       0.110395586008286       0.322390405503035     
   1.73796433223572       0.435341614947125        1.38848448392326     
  0.367001700960946      -0.342513773721500      -0.350433065697759     
  -1.19351964626408        1.16828297429887       -1.46914157167993     
 -0.245777477430811       0.314670964169773      -0.102797746355837     
 -0.688718606660275      -0.126461459127270        1.13742098522938     
  0.103300644059560      -0.391360873029371      -0.315500851573700     
 -0.932776845687036       0.866161062882614       0.179330298353580     
   1.58024219628122      -0.186563777913794       0.127768415925017     
 -0.541663269769586       0.401873887482348       -1.10558671228219     
 -0.375133398420094       4.531930173817340E-002  0.128777438969355     
 -0.642547660273981      -0.934314413492970       0.424577259553675     
  0.498393259320062       0.625780029363182       0.752594744311869     
  0.355372054496379      -6.008625618778131E-002  0.979531878945372     
 -0.313242693773836       -1.45129844459818      -7.860851763084625E-002
 -0.318024670341234      -0.275080630869289       -1.42661323551936     
  -1.08521467914053       0.287615041870681       0.426545377096286     
  -1.08886743446658      -0.452332089514225      -0.355813712124007     
   1.52097250351151       -3.65144234126787      -8.845897030538205E-002
 -0.317849427706625        1.18617910092090       -1.14423414955518     
 -0.774274364191846       -2.73313911063273       0.188756499823861     
  0.942972140543911      -0.148496699873563       -1.09931284915425     
  5.606687334443592E-002 -0.796454499036555       0.834241249413167     
  6.113152478731293E-002  -1.37464743150089      -0.226990054481571     
 -0.359705306389535       0.865882031270019       0.546088972271786     
 -0.842836127962257       0.581085708569946       -1.16069007058240     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   38.7544760282117        14.4270901854177       -7.77786436300646     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -11.9230156817029        3.27590020916806        2.33214316661549     
**************************************************
     Configuration num.    701
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.472721964349959E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.90918493955073       9.907475888039231E-002  2.516558368540789E-002
 -7.210702996449962E-012   8.01883775951834      -0.279514883687656     
  1.857229565893659E-012  2.499853095154098E-013   7.81834418887822     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.29440238919281       0.195049784607338        7.71146034681927     
   7.34795019234306       0.461668188223563        3.79599706007792     
   3.20518732634660        4.40667299919023      -1.288368954641459E-002
   7.60280559183231        4.40763369517902        3.53661069040775     
   7.51509361280179        4.53727197224608      -5.169593510283783E-002
   3.59720746828286        4.35844712397971        3.68427227611006     
   7.57171609313035       0.399271097159869        7.48047985568234     
   3.42414697768943       0.186099947352966        3.69253672512577     
   1.45488227916029        6.37515825716323        5.46320782093409     
   5.40787128173910        6.50627507576100        1.49946507591063     
   5.34251628234208        6.32090149966238        5.55031347662748     
   1.38448656569844        6.43178910860883        1.55684077929886     
   1.40804087149697        2.55794123278847        5.61250630111008     
   5.33543706002408        2.46200729680220        1.82386288054363     
   5.33630265399567        2.44793406827893        5.79146990459634     
   1.54640907164660        2.44513425982665        1.79365237008984     
   1.16726583755250        6.51579621332629        7.31312173609638     
   5.19105909704658        6.45706196603463        3.61763626119567     
   5.61524744653394        6.61062879740400        7.56321751085658     
   1.50158854970132        6.06730769898159        3.57020095922237     
   3.32048575328273        6.33859568003721        5.72912992808065     
   7.26467814590193        6.40878318625100        1.90865361297220     
   7.47232221911787        6.86955649772788        5.12698948646460     
   3.31043205547175        6.75127470810850        1.41009015344178     
   5.06653798669811        2.78630889114587        7.67057049764511     
   1.04009653078519        2.30893054639353        3.75492621504923     
   1.79003257685105        2.46322920778109        7.65410795253942     
   5.69193063770919        2.57569359374959        3.76762691572092     
   7.24633731301858        2.19618765009210        5.88037429797150     
   3.47747243454259        2.19960753421689        1.83116801153752     
   3.45303395081732        2.80619969404029        5.37709674690957     
   7.53149437051777        2.57161966567326        1.78794490730306     
   4.71985117447522       0.715463658366883        5.85533905428565     
   1.25221653519334       0.426051378883752        1.82819664691223     
   5.67097129699462        4.42021558857473        5.51030860521069     
   1.77116037325430        4.40775830834330        1.99786048132615     
   1.07022993256225        4.45543237517834        5.52103174481487     
   5.01670079963942        4.66047046717651        1.78788936320784     
   5.53257572198034       0.661461465406198        1.38487501267970     
   1.58456141891529       0.294552188766107        5.79882752135401     
==================================================
     Total energy (eV)
--------------------------------------------------
  -273.434779252402     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  2.605537382469213E-002   1.56769734217913      -0.451473265738462     
 -1.756051978177166E-003  0.808275436453756      -0.877183992875021     
   1.20292269409681       0.288977429288441      -0.937721298962177     
  -1.49342574847219       0.698829888776776       0.613103892390696     
 -0.898054486927729      -0.592350018764018      -0.758859430490838     
 -0.166019605220286       0.948481880099805       0.133970340367567     
 -0.899571608417937       0.849706392737526       0.833904375214678     
 -0.554424356412691       0.673313637938561       0.694870859763011     
  -1.27569116295550       0.571022918768299       -1.81675520748070     
  -1.61069703388357       0.625477930133383        4.67493826050770     
  0.657047464365193        1.47564557435295      -0.237170971270119     
 -0.206701546770832       0.111132524879416        1.48695376989077     
  0.827188106495153       -2.77092429381282       0.881789492169123     
   2.03391212118172        1.24496964238265      -0.893907155039039     
 -0.469723191989751        2.00219679829589      -0.718895915451608     
  -1.00000371832034       -1.47078848418564       0.296546905495737     
  2.073670587182478E-002  -1.11662924379937        2.77999405332154     
 -0.452252994774304       0.702167106659740      -0.164990146373614     
  0.471848491816933      -0.674006163947157       -4.51743539956240     
   1.07338113681497        1.58619831161340      -0.671455669855258     
   2.03507728231183       -1.06074540947430       0.342153979417907     
   1.29692723229178      -0.480875358078952      -0.608365131089067     
  -1.80584919214019       -1.24338351466143        1.56509797289804     
   1.06953708608587      -0.851086104624496       0.173262822465899     
  0.617541991006544       0.113802889379624       1.223718203972969E-002
   1.35344808471701       1.757616542040396E-003  0.376774616049676     
 -0.831230198721924       0.273373205462342      -0.977564370904070     
 -0.546337663005385      -0.896387540450707      -0.664427241187814     
   1.03023101319118      -5.573042760043704E-003  0.537419987284326     
 -0.673090015064343      -8.718055972997858E-002   1.21221076132370     
  -1.73301992887438       0.263781121546612       0.443839037540460     
  -1.65244844063398        1.10602712402534       -1.36186789050560     
   1.36568245347434       -2.34071989576669      -0.464072314318115     
  7.626787448680541E-002 -0.328127522053986      -0.133114461412141     
  0.466865817498568       0.587185500012452       0.414099548533094     
 -0.732858844755192      -0.566249420047932       -1.68719969280088     
 -9.577408633778466E-002 -0.159870117486403        1.06379003333515     
  0.772994349639020       -1.64449215893830      -0.690270233936571     
  0.320276878362666       -1.63447836516341       0.884603633770004     
  0.389982200502103        1.42536485678319      -0.788135617569016     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -7.23578511472541       -5.76262067452588        28.6797355169087     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -16.3964796118473        11.0185744542828       -6.86189216679238     
**************************************************
     Configuration num.    702
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.472721964349959E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.64917969643461      -0.410025355768034      -7.827981005539368E-002
 -7.608910667761710E-012   8.11229966484100       4.174369278085509E-002
  1.831897198721767E-012  2.207343328167526E-013   7.98930008202465     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.37899114159153       0.100897248458154        7.94081925569146     
   6.91753082606761       0.183895103153381        3.41964555791837     
   3.25277326346807        4.22579574393632        7.47776707046716     
   6.93402194644452        4.18300225490777        3.86611968408497     
   6.87697041783489        4.05960547680654        7.66943610131738     
   3.10960316172044        4.40888277476217        3.69364626009027     
   7.01038964075290       5.562303020725836E-002   7.71975487904064     
   3.12179345825111       0.644902921088579        3.99299749459543     
   1.38722315809688        6.45738617625886        5.90644143316350     
   5.28491050139812        6.13455579640426        1.88457515336992     
   5.26528450374325        6.37897681560302        5.74581025649495     
   1.37737865064703        6.36031810393612        1.83722191760080     
   1.28178957041800        2.27208466152256        5.81101783853851     
   5.01996296264544        2.10583314653412        1.78733565402794     
   5.21722801067072        2.10699587805595        5.73384232796907     
   1.25004104682987        2.39154146861610        1.77148242844268     
  0.965867860378363        6.72221198447998        7.84546657205668     
   4.90290286072310        6.29143835972096        3.90659021420777     
   5.45673320268446        6.20066235960989        7.88646095180121     
   1.65441826948329        6.22604246775354        3.78632164913688     
   3.26193886565945        6.67599771084051        5.98511796639862     
   7.14376163137463        6.30586610986607        2.13409390060961     
   7.24030965675958        6.23935849211362        5.38260547915300     
   3.31830166763796        6.09093712884197        1.47705096120425     
   4.91547630681027        2.66185491251902        7.59991953525070     
  0.878784049886600        2.39180595335864        3.60456880280950     
   1.50600394841378        2.07980724636989        7.85561031481059     
   5.39101728550318        2.33244987090947        3.77982601480164     
   7.09089857550756        2.13042544368701        6.07897614189088     
   3.15112154485554        2.47495164404790        1.98134344191561     
   3.31111880638906        2.55065243133568        5.37523647546061     
   6.94904846737008        1.68190087284870        1.41692442952700     
   4.73504997060729       0.276964915168539        5.73830212110651     
   1.31717837933390       0.257810750265823        2.08237118797937     
   5.05298254435498        4.28265548815766        6.01539637939153     
   1.04240134689136        4.42249777884728        1.67213722421374     
   1.36734678192367        4.39777777406973        6.05370949191202     
   5.43905080557792        4.13767937287802        1.81281421280878     
   4.78498818049091       6.904077849260801E-002   1.91833449602428     
   1.26905492442067       0.453551513747853        5.79338429059652     
==================================================
     Total energy (eV)
--------------------------------------------------
  -273.656613875668     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.947250291283048       9.604815657456055E-002 -0.192027591646367     
  0.125853360597589      -0.293753588472390        1.12402875358225     
 -0.522098317591481       0.771664842817696        1.32582062175758     
  0.737053450156462       0.141531902481679      -0.166612364402358     
  0.764390811615972       0.520866559447751       0.650392106195420     
  0.730993284795861      -0.351606154690556       0.245182667705172     
  0.775528496960153      -0.400773097818017      -0.302445256238077     
 -0.419296463343581       -1.71516633438848       -1.52152914709775     
  9.556688096239502E-002 -0.129851008724760      -0.816434757097213     
  -2.46252957801764       0.419536687652477      -0.898043813232277     
  -1.38674671043664       -1.36124493468654        1.12586794484686     
 -6.063884199842162E-002  0.757645402478440      -0.113264091955762     
   1.23504010502439        3.17320815358337       0.169835138326544     
   1.52657853141215        1.44914520314524       -1.05754357948947     
  -1.10532531811047        3.37858937336443       0.129968967843671     
 -0.608197158056612      -0.612698778515214       -1.39725986480274     
  0.695616701823685      -0.439961758402045       0.126270504241078     
  0.346007137552197      -0.317048448196044      -0.869178226989079     
  0.133745719183376       0.600548365861583       -1.15836386369502     
  2.877649216713140E-002 -1.024374898977158E-002  0.699101261812252     
  0.136333869541072       -1.25211838457012       0.730646355819699     
 -0.844433123595841      -0.705415947861248       0.144690716970572     
  -2.25588803585065      -0.137672894919209       1.888254144719950E-002
 -0.262730146354396      -0.411737572373395       1.966418621927926E-002
  0.167137475053378       -3.32112244785682        2.16898155119645     
  0.494333132600244       0.786715975653251        2.66734868784068     
  0.534896838580531       0.188865792546624      -0.755419047909018     
 -5.978561039204006E-002 -0.870926181711003      -0.594573694735812     
 -0.867663765463109      -0.753530025722211      -2.654857513942312E-002
  0.882295275692271       0.262634302763167       0.542658819234763     
  -1.31645054204336      -0.661391119095244       0.465318745197270     
  -1.01068303160793       0.623136650757130       0.247338291399590     
   1.77798927555040      -0.681173924282701       0.888044652775477     
   1.01851673771738       0.426906232265640      -0.478665087111155     
   1.57886377718637        1.54290905155416       -2.25602294156495     
 -3.404873662828110E-002 -0.164956608420062       1.039920232796921E-002
 -0.529322709001341       0.486484568145080      -0.738436325682112     
 -5.164018446035889E-003  0.357038835970630       0.316315943645704     
  0.740312776271828       0.365565414771379       9.199383341402689E-002
  0.170755667200658       -1.75533761153148      -0.565968980984385     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   48.2796038020722       -36.7336246431134       -30.7006525756522     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   32.3255288520312        8.04098734592948        10.9325579435173     
**************************************************
     Configuration num.    703
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.472721964349959E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.64872047137672      -0.421664469735901      -7.725732013095889E-002
 -7.603897517882849E-012   8.10287357216533       5.505642978948937E-002
  1.829520162300549E-012  2.214188002361270E-013   7.98563398121806     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.35175464497409       9.607277774819359E-002   7.92388635220960     
   6.89079591604306       0.159199282584998        3.43211557481049     
   3.24033801834961        4.22033110212615        7.45155040676017     
   6.92677213147222        4.17405356085761        3.87907259928834     
   6.84792572517016        4.04319837283294        7.66786817351160     
   3.09245402369628        4.38754713603293        3.70730023414481     
   6.99845082364077       2.499998179352739E-002   7.71442615251029     
   3.11442534705942       0.656315793897599        3.96607508759776     
   1.37722023503479        6.45928832294237        5.89208428340708     
   5.26637561687350        6.12828434377415        1.88093485897579     
   5.28274828066152        6.35606441820874        5.76874726245160     
   1.37844178404334        6.36604556707050        1.83990612438041     
   1.30360281622631        2.27797456933161        5.79783768674693     
   5.02510891391159        2.08761341413261        1.79016295087779     
   5.20186074308314        2.08531146527541        5.73923116677425     
   1.25615636050382        2.41010959376878        1.75763216737674     
  0.936420331682508        6.70268229377564        7.78498464784085     
   4.85715333625930        6.32015558812490        3.96537173538602     
   5.48848039823025        6.20675976444086        7.96917082370613     
   1.63994430004763        6.17507036938744        3.82885218381155     
   3.26062083622984        6.69132601439951        6.04393827961557     
   7.17029547232631        6.25077535957080        2.08755935423602     
   7.21340676331258        6.20307638687458        5.46152816378671     
   3.27451203052241        6.03153739569602        1.45712578822339     
   4.96615117477499        2.66812189927876        7.60169878533734     
  0.896670677534372        2.37541608989197        3.59039480219198     
   1.48214786521547        2.10069659564144        7.81762488285760     
   5.35444874412770        2.30723265671419        3.79206899163772     
   7.09560652411808        2.12630630352954        6.11663254830560     
   3.19113376808829        2.44511119139252        1.99973340221173     
   3.28489711894219        2.60338915193013        5.37598971314269     
   6.99571708429816        1.69271129515893        1.47572890107286     
   4.72057147306846       0.287899718956590        5.75491102682058     
   1.38662841832121       0.220060379238970        2.13624319350462     
   5.08226604626966        4.27259864429349        6.02570545831399     
  0.994688008585106        4.39537297116437        1.69997999137601     
   1.34788619588637        4.41671991136206        6.07234806753830     
   5.47467277837949        4.15789858218571        1.79147450009881     
   4.80280040978124       5.759363007162620E-002   1.93213416733463     
   1.27878038370437       0.502281533169661        5.73826085132268     
==================================================
     Total energy (eV)
--------------------------------------------------
  -273.214942964463     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.821707226351508       0.124808453592691       3.308428537400634E-002
  0.396610233655154      -0.290796278563467       0.939690372345960     
 -0.304058191054406       0.686199637023281        1.39217960535603     
  0.764201380845267      -1.590556960453800E-003 -0.200695756231029     
   1.40993163727611       0.722893231128073       0.747589132540649     
  0.797283674550136      -0.261999840813536       4.697836397399542E-002
  0.858625694940197       0.131803123774271      -0.108301218601653     
 -0.227624769101514       -1.62078280372461       -1.25456167821930     
  0.764708157164656      -0.277930135859864      -0.806015743360805     
  -2.01345970872532       0.122030374726521      -2.193894121805863E-002
  -2.35515430482730      -0.992387761476436        1.48111392694372     
 -0.117714073100638       0.315469630305591       1.998911934318337E-004
  0.400174229817085        4.28362900430222       0.302744728355894     
   2.11738597100506        1.83257072686243       -1.11550973379000     
 -0.498616557019584        3.83577078433932       0.116867707522460     
 -3.622065761237737E-003 -0.442579198613544       -1.15380216516877     
  0.863004643175573      -0.202245911547006        1.28306726721004     
  0.563815444490992      -0.465397987137635       -1.56903771180219     
 -9.995206450973347E-002  0.534411043723370       -2.05179187067786     
 -0.211512466953845       0.150756479587447       6.857970239364966E-002
 -6.308381678219088E-002  -1.47731453559065       0.571420566561186     
  -1.70823165131065      -0.104847001089496       0.666630009761738     
  -1.94138805099618       2.400491676250910E-002 -0.514243982155025     
  0.401044257321028      -0.177304812552950       9.130372428788963E-002
 -0.550086934333888       -3.46384306594635        2.18108340107282     
  0.496178940047443       0.688152892744132        2.84077521555302     
  0.795936581657054      -1.137408250275415E-002 -0.374033088479237     
  0.132299157914360      -0.706352984736244      -0.536373206587065     
 -0.839222494077655      -0.943428834510157      -0.386046118856751     
 -8.968684989480802E-002  0.307580617588646       0.261627530329921     
  -1.00775602522317       -1.06139443603357       0.540124194136718     
  -1.56222483324975       0.132793867446850      -0.237948125286386     
   1.67877770552865       -1.16059007140872       0.877540394585441     
  0.807855763838444       0.430998692856478      -0.833487581833452     
   1.31995029551676        1.77883911721333       -2.32338221346794     
  0.174405777782470      -1.329043680589891E-002 -8.735459974274101E-002
 -0.507991321576205       0.461858579331029      -0.864498992187467     
 -0.380837819909255       0.104245270962693       0.623679785477515     
  0.526420347986154       8.271740099377892E-002 -7.349024633274341E-002
  3.867418402635759E-002  -3.07731276495520      -0.554616621602290     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   59.0234528423722       -28.6148794508406       -21.0222751243193     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   33.1812204291237        4.60362995984451        9.29962472240939     
**************************************************
     Configuration num.    704
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.472721964349959E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.90859126797926      -0.139580905305259       0.123212655699749     
 -8.306610512774901E-012   8.08866847644688       0.274248134009218     
  1.930537167069865E-012  5.543084876429905E-013   7.98163626385887     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.15463043753559        1.10083884529419        7.23833174978422     
   6.90067576619352       0.916549415627633        3.10828098223813     
   3.06084525245946        5.03777747033529        7.41407879804229     
   6.83351585185940        4.78682489868472        3.52323828640022     
   6.81604818452404        5.04932771050266        7.83241855710153     
   3.02861601467114        5.08489521341368        3.20551106981047     
   7.22708611321551       0.740234411665185        7.16634602660247     
   2.86190150060707        1.00211226281576        3.38695354120740     
   1.02612650208771        6.90745892213750        5.41076956401537     
   5.02515213543366        6.92636510281715        1.40034521037573     
   5.09504022201115        6.96665679628329        5.51177568586638     
   1.02234332907726        6.89448033929129        1.36852055682848     
  0.950277315383743        2.87716064588504        5.30104329256042     
   4.89886335315477        2.84093397287236        1.20098790068899     
   5.04292122118574        2.85667700798293        5.20371828214930     
  0.881962656738870        2.82812270329288        1.30615778807094     
  0.917169142143378        6.66004419548691        7.24337313053497     
   5.17206740356770        6.74319474471194        3.57815250681577     
   5.11256482581090        6.85949976913390        7.43691160815496     
   1.04765375708720        7.10089681658322        3.46254540204779     
   2.97335799368831        6.41436089128247        5.60016999446632     
   6.77760051857050        6.66493915903377        1.46341492839769     
   7.01438336127936        7.50100956352378        5.26232577537820     
   3.11031310706968        6.98152651465759        1.53196886340037     
   4.67734049334519        3.11293629025893        7.13238191039069     
  0.620189572781860        2.67802599167503        3.23150607744856     
   1.18396076627919        2.70450212642037        7.34199891124131     
   5.35956697540800        2.76665752241097        3.27130816751920     
   6.90883652859586        2.49777546847453        5.61611874544101     
   2.93348446294739        2.44495507128484        1.37014617450096     
   2.80264435021018        3.16881377071261        4.83151005907640     
   6.83223924377046        3.23313986140745       0.935251126721560     
   4.50611182259536       0.764355979291724        5.10882735586608     
  0.802415551332924       0.782098587459750        1.07344243121859     
   5.25104541373010        4.94492304484225        5.43368205584779     
   1.16551722265944        4.88495334180875        1.62061998705049     
  0.706508387388696        4.93787198160431        5.00381064134500     
   4.66350306738635        4.75446212851989        1.34849461617046     
   5.29907737535010       0.846984970872885       0.951450293198948     
   1.71702781481492       0.658044262801988        5.50716590245486     
==================================================
     Total energy (eV)
--------------------------------------------------
  -273.456019980320     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  9.189299510473718E-002 -0.537192646606214       0.702042765381742     
 -0.508786795981228       -1.53169965955191      -0.207704649097982     
 -0.393209964461117      -0.819659833228494       0.162363568407697     
  0.587480338147197       0.446080228461978      -0.536551990796844     
  0.426963922732151       0.308024974980606       -3.49552832510486     
 -0.350013096438769      -2.530211847842841E-002   1.24728478493279     
 -0.272841798766077      -0.347112537148946       0.809025741840363     
 -0.181839326472686      -0.387220253142607      -0.682541863009377     
   1.26411304548151      -0.291679248695183       -1.67486710135048     
  -3.10074817853675        1.10885533450911        1.32768985170161     
  -1.16241788668572      -0.717200893044341       -1.87211103799497     
  0.115971924165515       0.406864503028282       0.934053020778052     
  0.765652434132661       0.936824520768862      -0.537957787407573     
  0.766426151465868      -0.373416133935334       0.101446291118036     
  -1.72299574895161       0.374510083709345        1.04092725338241     
   1.21449718659534       0.852515510508193      -0.890538356887535     
 -0.567925985133380      -0.198839131742119        2.36786097575668     
 -0.801954093767251       0.427991911548406      -0.873961679874965     
 -0.338670764840701       0.265004491930773      -0.334297559078076     
  0.491586100163565       0.257965352879647      -0.584549468105286     
  0.343739957856626       0.716014521702299       -1.25239377165128     
   4.33584528761045      -0.170527303016547       0.920793999874353     
  0.227827825975344      -0.662819124452471        1.49806659430246     
  -1.16646974343831       0.467895498571453      -0.363851360991526     
 -0.403334691254400      -0.938202782881026        1.20873187608082     
  0.438956452478551       0.370797931821620       0.342100154342919     
  6.937453751610240E-002  0.919449409997132      -0.982603550986931     
 -0.809741176461514       0.314751002428425      -0.914161486457800     
  0.780253314212881      -2.029763915680264E-002 -0.492732885180461     
 -9.641742559393637E-002  0.527197829447153       0.597349321785175     
  0.869690571281290      -0.419805923587607       0.510979106238291     
  0.780242427252130       -2.94805305517334        2.01768466686886     
   1.28025962783120       0.987626360157235       0.579631918991262     
 -0.516732689330179       0.178035580740890      -3.315898286378009E-002
  0.503947663143953      -0.688049086643842      -5.819021239030281E-002
 -0.112116527535040      -0.301834651182509      -0.736587578861179     
 -0.230945031481587      -0.189065132775931       0.608318633794132     
  0.148671492448317       0.579264481781683       0.284613509172965     
 -0.171261139425443       0.455701291231881       0.237889913145275     
  -2.59746560203059       0.666375161461252      -0.976910390384060     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -35.3037099182853       -62.6557497809269       -34.8826561508898     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   7.34403586719811       -33.8797419185694       -7.67911900935898     
**************************************************
     Configuration num.    705
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.499834709665388E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.92065096210990      -0.175768946328004       0.119547526225709     
 -8.290881207181371E-012   8.08114249317369       0.289252016872648     
  1.926902345706761E-012  5.561252234001827E-013   7.98109743364083     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.14809546195433        1.11684103777339        7.21849060410850     
   6.89488611676078       0.895742399915117        3.10313736186953     
   3.03561854134046        5.03190867220044        7.40713944601937     
   6.85113508599043        4.75093239295932        3.53951102180511     
   6.80521245063434        5.00884192834759        7.85479774917022     
   3.04206078104587        5.06630459278506        3.19574972533239     
   7.25586027962243       0.701217086227751        7.14685645829528     
   2.85860578786065       0.977350251935052        3.37390713080693     
   1.04108127115369        6.90597794029549        5.43839686424889     
   5.02742016548445        6.87861833186490        1.41913226204224     
   5.09652088053545        6.93306106994200        5.51325233879505     
   1.01715581380400        6.87575535076915        1.37997002347245     
  0.962561576742627        2.86612595306999        5.30144291351513     
   4.92316521133011        2.81019144549627        1.19196695863371     
   5.04728556812130        2.84530867222311        5.20075032168171     
  0.898512424916692        2.85999828347529        1.30719957272700     
  0.863687846547928        6.69927203135224        7.32055208983595     
   5.20867546544108        6.68562964377726        3.62177934796912     
   5.09186521735851        6.85935050461171        7.46562225794217     
   1.12928887662552        7.03647168338401        3.46205441092538     
   2.92109465213984        6.43090978940749        5.64020197472276     
   6.78470500995150        6.62230052391976        1.45719911776334     
   6.96802493034817        7.46806593574459        5.29408639826241     
   3.14138388167634        6.94894952632700        1.54561001385486     
   4.66299013500871        3.09410406253504        7.20081424084627     
  0.643719149863068        2.74044369549884        3.19206081052180     
   1.17323353229245        2.71860983093362        7.32724890341691     
   5.33051754132763        2.75509828284645        3.27851507624207     
   6.87459934930391        2.48073232854787        5.64059983093570     
   2.93237778567948        2.43580151171177        1.42686901899868     
   2.89869842045309        3.16683029925583        4.85303537443943     
   6.77525280985621        3.19041745595837       0.921467273931441     
   4.51852953945219       0.782651245352166        5.08542471257567     
  0.771157321658258       0.764441570829793        1.10983487200894     
   5.22380821367724        4.89382246171676        5.47696006852864     
   1.10982851132463        4.86734695883747        1.55295545592453     
  0.688510800083409        4.98958403487558        5.03210792174790     
   4.68171476007551        4.76713221139435        1.38160067099128     
   5.30964087422010       0.787963480344901       0.944217519586346     
   1.74985630891797       0.687154914986205        5.47050691186612     
==================================================
     Total energy (eV)
--------------------------------------------------
  -273.361891330005     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.374651879559370      -0.577835294843807       0.739414794444108     
 -0.556095520959054       -1.25515970337668      -0.113321218551165     
 -4.355456495408844E-002  -1.03685448688320       0.402420513675491     
  0.298335750893724       0.350583629189411      -0.436857187738865     
  0.279414469999269       0.548457428352036       -3.82401409561566     
 -0.432299032385445      -0.242913186158746        1.26197005016849     
 -0.463717178529166      -0.305305291370553       0.888457283023429     
  5.421327686896199E-002 -0.341736982689414      -0.657273535012980     
  0.726486052597711      -0.364040023990153       -1.38457600611339     
  -2.64618310730038        1.23707766358450        1.08199949322240     
  -1.24395202104454      -0.462400592174437       -1.16532991241271     
  0.219431149841847       0.786501042295019        1.09752753059699     
  0.939389278159659        1.13967241583834      -0.524066592581320     
 -0.453393646690052      -0.245150439640085       0.580411510336070     
  -1.55748384544955       0.235079040951236        1.86371169690813     
   1.03070089106772       5.534073665415785E-003  -1.41280016510219     
 -0.366299361542905       2.553338210025877E-002   1.12490583258206     
 -0.972847519301281       0.392270181839156       -1.35893030888741     
 -0.332866752958813       0.100124524700555      -0.663248435384669     
  0.238948533538126       0.380676045508783      -0.216376907859301     
  0.829547482054104       0.666465355152669       -1.28567376720508     
   4.34647783385545      -5.034754989823389E-002   1.15213409986636     
  0.956341931097598      -0.526776243670758        1.21267205922389     
  -1.81525816177014       0.516614888955120      -0.290635852427380     
 -0.324978976058767      -0.577921762238440       0.749652396928741     
  9.891656625471879E-002  0.106904970523962        1.05280826999479     
  0.115853366822147       0.789656430742591      -0.648936104097504     
 -0.420462533670035       7.275652167771096E-002  -1.49405211081854     
  0.742484182646706       6.902890333981446E-002 -0.793861278888740     
  8.791385562653846E-002  0.691361974640283       0.172847634564111     
  0.355909756457403      -0.380994020147230       0.486732439454364     
   1.68684164589807       -3.05754198542626        2.00353935415441     
   1.22437978802400       0.174357566430528       0.471228316767603     
 -0.253789538786818       0.368783219574733      -4.243964475450030E-002
  0.451286991315892      -4.123222001256339E-002  7.094218867107613E-002
  0.136587829579271      -5.370388121791627E-002 -0.481847601187003     
 -0.216855756077171      -0.718533277409416       0.833585255811824     
  2.872355285672361E-002  0.197890833293796       0.111135289021762     
 -0.164522378948563       0.805404632468932       0.275109571804851     
  -2.95097845475139       0.577897657785641      -0.841584748852186     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -43.0400584989070       -60.1830248838973       -33.5898856584284     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   13.0291508907126       -34.4831424404091       -7.89762087195714     
**************************************************
     Configuration num.    706
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.499834709665388E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.96045419364288      -0.134318173654361       2.848677388380936E-002
 -7.165810834934315E-012   7.90671168800381       5.199846571512592E-002
  2.282229150033482E-012  1.691988065614444E-013   7.98632362448018     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.10587107276146        1.39352298786196        6.40734528829544     
   7.07701577110299        1.18424111756744        2.16961982920249     
   2.98432631992911        5.29885515411598        6.02511420693921     
   6.93178756182585        5.09096207247228        1.83057754776412     
   6.99830713218699        5.01869810226165        5.95651932934354     
   3.03825890196354        5.04107090352766        2.32125731016533     
   7.31886068048757        1.46042257474863        6.23253058438523     
   3.04645655521109        1.02955671182652        2.05609905734500     
   1.19311256899925        7.22791946798346        3.93858441127387     
   5.01702606595160        6.89108883350757        8.04029534214337     
   5.18875106079937        7.07014957582293        4.13348401300275     
   1.11672848814787        7.20919727878907       0.140059722323694     
   1.05056795670952        3.45495670258407        3.95052588474012     
   5.02020391357001        3.05745123895428        7.96806059373350     
   4.96712208036757        3.01530229640289        4.00407019708627     
   1.07467894979498        3.35122122790044       0.251764960904991     
   1.16503616830691        7.64475605353118        6.07521450478215     
   4.85653702439489        6.67966521680727        1.89102727460502     
   5.15883949982709        6.97880063103405        6.01497248071722     
   1.47912396210337        6.86768913233978        2.07489488033675     
   3.29460806942238        7.35368441380274        3.97384902695863     
   7.15235309716792        7.14330039735927       0.130020794145296     
   7.08928919107499        6.77430247197502        3.71812650609074     
   2.99486980336493        7.09404253662533        7.80641378465261     
   5.50885590664637        3.05378376884701        5.96056110696105     
   1.52179054711228        3.18832799644060        2.17634837669908     
   1.13294354353794        3.26367929514109        6.28894124538497     
   4.82729014330072        3.42747153253419        1.89155725025059     
   7.07667280161541        3.47199277451466        3.70242229770279     
   3.07528520743086        3.41646105556777        7.73622832194816     
   3.05218665095696        2.67951761677966        4.17612998187361     
   6.97038290520366        2.75976417614877       0.461876226067445     
   5.38232064719913        1.19425701898885        3.88833323474798     
   1.11973269245200        1.12490317344293       0.685254980676365     
   4.47761826284411        4.86964354616769        4.08936779747943     
  0.730673910414195        5.29042914130814        7.80955197802879     
   1.27655706694505        5.27914990784299        4.25104118672121     
   5.25371219854889        4.95268890991161        7.70740765343688     
   4.74187868035486        1.16564699970880       9.055101989510203E-002
  0.762973191246898        1.17573570818487        3.80982849391713     
==================================================
     Total energy (eV)
--------------------------------------------------
  -273.064534635381     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.23990137622369      -0.818877911742818       -1.91863429921116     
 -8.300690670061081E-002 -0.737314961042259      -0.405968086150396     
 -8.699018603934147E-002 -5.621796711506027E-002  0.637991638380976     
 -0.158045495575466       3.931250145020018E-002  8.695101447043423E-003
  0.441073503129724       0.813548884136138      -0.158665384451297     
  0.306791350419768       0.588205915182479       -1.26838800504322     
  0.149480711402540       -1.68075475140665      -0.223129269358589     
  0.498626289429812       0.525956206560730       0.491905507677878     
 -0.884524130913058       0.434377222637700        2.14419895398327     
  0.274106276980379        1.89656842016102       -1.18928156517047     
  -1.08549848562440      -0.198674899512968       -2.04871383064880     
 -0.605770357653794      -0.989231091266143       -1.02179006231695     
  0.814927853252046       -4.13077770033235        2.33725145142920     
  0.226904905081165        1.33472336603506        1.19254586700932     
  0.677607955895831        1.66788479257511      -0.113535911396421     
  0.149813067464096       -1.02832639995718      -0.861784987349916     
 -0.416503382268167      -0.332254635808249       0.214447508834185     
  0.613471520125068       0.617791414525405       0.637795039600511     
  0.367784712116151       0.368462216088933        1.20049646998898     
 -0.745739924700440      -0.112773753859106      -0.934286057017618     
 -0.904402374884319      -0.144454043433019       0.587563508150727     
  -1.70427492309361       0.393439347260180       0.384807618587852     
 -0.179367169081538      -0.119566488904125       0.449898886884412     
   1.50768414615993      -0.493057513524059       0.141714741557090     
 -0.949065945516460      -0.603775469374397       9.887581677479011E-002
 -0.972727237120518       0.461303290890436       -1.99524575084389     
  -1.20472952577561      -0.478500574540140       -1.55863900732294     
 -6.711461002998310E-002 -0.984508217498942       0.859764074397666     
 -0.107487210975393       8.740267579893131E-003  0.233022819625369     
  0.376795896513815       0.110326443660341       0.592354503455395     
 -0.495775759399984       0.444445072037140       0.389868623372256     
  0.880972104899647        1.16276418159792       -1.16362698044690     
  0.317053880919830       -1.70687729946460       0.199200194461497     
  0.454204560352381        1.86228334924803       -1.24931290876617     
   1.65752640848030        1.36434781819315        1.18789473347548     
  0.317205551463684      -0.902314109783604       0.565285007547610     
  0.367813248303937       0.644035161295373       0.320521289021932     
  0.484464810937778       0.681508829885124       0.292765959263021     
  0.619096729402053       -1.04522352185721       0.665465647978929     
  0.381272712234321        1.14260057258253       0.286171916180331     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -29.5060630032605       -7.69442741325704       -10.2426332951139     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.77360943363179       0.842602414575539        11.5188301645002     
**************************************************
     Configuration num.    707
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.499834709665388E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.82155371932248       0.141142865806358       0.260788564085328     
 -7.200261232697896E-012   7.93948651125081       0.117538957431690     
  2.339222439623432E-012  9.672986381735386E-014   7.96365144096661     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.33156898188496        1.19976454230664        5.83827422438670     
   6.93819286385891        1.35495207369350        2.02732924642472     
   3.07437334115365        5.00977346973632        6.03051650982141     
   6.89303333494114        5.46733432203692        2.26223390626327     
   6.84389816425991        5.40625841248077        6.14503326151604     
   2.96149985959067        5.46581433049055        1.65754111542650     
   6.68262665576038        1.26012562966584        5.84062262782761     
   3.07285375677720        1.43837204086818        2.05464634436666     
   1.02728051730880        7.14207898599144        3.93949992233227     
   5.00763220452022        7.40413409507800        8.13036852774002     
   4.78513049432656        7.30521524901841        4.09095925474019     
   1.21881291252479        7.36487916836978        7.94301219699193     
   1.09870945562285        3.21197926542780        3.67665981747679     
   4.99380537294027        3.52609025709558        8.12735819271707     
   4.94020584274755        3.45424479082222        4.07768425275415     
   1.15357130580403        3.09918389069951        7.86208787937291     
  0.745577253955968        7.01798635800295        5.84265209729192     
   4.75437293137319        7.28694358848633        2.00149867974958     
   5.02430129285144        7.54444014601474        6.09895266391770     
   1.37873001425856        7.46204055478235        1.89152242166273     
   2.87259334528903        6.86847936048920        4.33911733017554     
   6.97825300253951        7.28367651464906        8.15299615046015     
   6.71366850935010        7.38438009436348        3.68889421906577     
   3.12396177781632        7.47235206917747        7.66202701022015     
   4.93013017056721        3.09501207213328        6.14133360301893     
   1.06652778185000        2.75142567807885        1.71331871200558     
   1.49798536349328        3.58826931972104        5.88589894590602     
   4.83068893346826        3.57790888839152        2.05877661266779     
   6.97174295047262        3.67487579856252        4.21173775554303     
   2.99614511041514        3.19674787688042        7.97263077082296     
   2.91575149883758        2.94241773566249        4.03769486536700     
   6.94932733877740        3.47812851310382        8.00372108386428     
   5.09397463551417        1.44679711446925        3.65957163988051     
   1.16874461392382        1.19034362156567        7.52746099275208     
   4.83239831108255        5.31152330653332        4.35865803867278     
   1.14842230171581        5.22328543105173       0.304349416330934     
  0.762460717846323        5.20029472479419        3.50780346242433     
   4.91600598908658        5.44742305487949        7.55746520436843     
   5.16800031503575        1.53291524276645       0.309662025578400     
  0.919970467791439        1.11716379846622        4.12128139135367     
==================================================
     Total energy (eV)
--------------------------------------------------
  -272.776544969973     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -2.04441455491858        1.37250091930180       8.054688865310500E-002
 -0.157593377141016      -0.156599068259632      -2.833625888088420E-003
  0.563154973928759        2.05382595674150      -5.405766777599028E-002
 -0.453425144339811      -0.375066436193023       -1.28388386903655     
  0.900908681770961      -0.360878045402835      -0.296335282737148     
  0.317386681274556      -0.366594800053215        1.47062739056922     
   1.58992418193503       0.806645201856188       0.314181262049441     
  0.916993597812095      -0.439703152220436      -0.498288625774566     
 -0.768852569780299      -0.102780193050044      -0.145611909165376     
  0.522769817680600       0.445409448771243       -2.07716595457485     
   1.36440491659975      -0.431392984827088       -1.05741549712575     
  -2.05297054588631       -4.18461856961549       -1.13928769832882     
  -1.24937177929554       0.219272091019553        2.69949540172944     
  0.820694118157628       -2.21680115119141       -2.23365913542582     
  0.296188944207086       -1.86786122891139      -0.705665392565353     
  -1.61462388989159        3.06616352260048       -3.02656352269048     
 -6.969200801610626E-003 -0.227354301138906       0.406817466522801     
 -0.778412781930116      -0.816651455192951        1.28390980988667     
   1.09291655981096      -0.275218377535365      -0.313865891646452     
 -2.549624509950522E-002  0.269422865598670       0.839466285421690     
  0.204417811014155        1.24144698303197      -0.555585018004204     
  0.330058555599758       0.222574547088224       0.739742436852019     
   1.41191880731993      -8.724755764409152E-002   1.07753256512114     
 -0.916305092459395      -0.664587731413399       0.853666828502150     
  0.126781183594495       0.335968194077242      -0.833962003960234     
 -0.689971866507981      -0.432731289125142        2.86270636113051     
  -3.37194828733847       -1.85668274546189       2.719261610718427E-002
  8.111353385619655E-002   1.02491551542658       0.747304709328736     
 -0.698839862842115       -1.33607623690980      -0.362380050618611     
   2.06203665066460       0.307057184384786       0.725537487027051     
   1.53880277509728       0.802086387040587       -1.03192556856053     
  3.545054152773296E-002  0.243884677367833       0.230840231424312     
 -0.700242696465769      -0.350377782520010        1.03262338905048     
 -0.553813996409502        2.94360032342901      -0.786163380434796     
  0.399136985903930       0.985954816753068      -5.840544495029187E-002
 -0.285469416614229      -0.180642904335490      -0.713963808518857     
   2.12412377733045       0.596505281480221       0.336788119050841     
 -0.356854051275323      -0.293174439121772        2.03102167943865     
 -0.178491267092913       -1.09517912965255       1.936850073389830E-002
  0.248974788480062        1.18903739249805      -0.580591591617597     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   27.8022003960260       -1.92658524833324       -19.0373658464532     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.97496749307840       -15.1666441863577       -16.8782823030164     
**************************************************
     Configuration num.    708
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.499834709665388E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.81262922834274       0.153831650701006       0.256006806417636     
 -7.200164422428379E-012   7.93724971798031       0.117839860484112     
  2.346362698709328E-012  1.004549945311255E-013   7.96002381268817     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.31362551271480        1.24217652057906        5.81176805687231     
   6.94158659007737        1.37565644177510        2.00019365501827     
   3.07537405207370        5.00850059577043        6.00991243141978     
   6.89392673561090        5.51067325745904        2.22791081396110     
   6.83377693396483        5.43150528921671        6.14705883481525     
   2.97775784370909        5.47970990418042        1.65623692603705     
   6.66958673957337        1.27471163085354        5.81740229053246     
   3.07997021543989        1.43308142427058        2.03047518763374     
   1.02779248144212        7.15419867633374        3.93233063197386     
   5.00445441736756        7.39913081812791        8.10719171711986     
   4.77420994607300        7.29361592179956        4.05678517686766     
   1.20885634935450        7.36913257117387        7.95201823895746     
   1.10374390951603        3.19130973876236        3.67555982749118     
   5.00370909804301        3.50842706149282        8.10799231132372     
   4.91016366660270        3.46168009397503        4.03018617696409     
   1.15548746180465        3.09507122879191        7.87289401530741     
  0.786117385578020        6.98685582228608        5.84417194067677     
   4.75643866410607        7.26099109592920        2.04955054193606     
   5.01889602950481        7.48996931803060        6.08513013233208     
   1.36246064080743        7.46744892433625        2.00339842013181     
   2.94920689529996        6.86777839130573        4.34913395777881     
   6.91499440408154        7.24818617531634        8.16968385041185     
   6.66131841387295        7.39433147875982        3.70462892622588     
   3.14246933445314        7.38599856887738        7.62189078676495     
   4.97878131533421        3.07139813607330        6.13775700675763     
   1.00866179281171        2.71261491139204        1.75369979727756     
   1.48402868142860        3.59193857404113        5.86381735821455     
   4.77932694313401        3.56448082764312        1.97319109567608     
   6.94571825697064        3.68444320115159        4.20390876637930     
   2.98790678628764        3.21001220616161        7.93869649407106     
   2.92067365287123        2.95429467502901        4.03973844807163     
   6.91554640046788        3.50868406545662        7.99918901609164     
   5.03973973537974        1.48146655623935        3.65503856004842     
   1.14958170145717        1.22739780627284        7.56639083361098     
   4.87338372041046        5.35423319438391        4.30219497796988     
   1.11098905117889        5.22056646453071       0.327180473241332     
  0.788002732696295        5.25437064027512        3.41848450835036     
   4.88527101355347        5.49791585922334        7.52839270204312     
   5.24216139731155        1.51293950330341       0.270276945820596     
  0.992717422599037        1.09722408005223        4.11377662101121     
==================================================
     Total energy (eV)
--------------------------------------------------
  -272.828630068525     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.81392574113113       0.779203508126149       0.391923751386703     
 -0.320523374109477      -0.337231983382457       0.162376532241806     
  0.549425888816182        1.95603087882206      -8.032324357644807E-003
 -0.537120142711819      -0.615803906104532       -1.29060806836466     
  0.902553918455045      -0.582840271602477      -0.346328535472570     
 -5.088706393413488E-002 -0.411945427336116        1.19388831601196     
   1.50657068292389       0.719734396988942       0.280189379403153     
  0.656088990911623      -0.325829302610615      -0.481855586798115     
  9.470578455298971E-004 -0.726054294900715       0.122232590490690     
  0.153430268237705       0.438477180828953       -1.65381349640298     
   1.65872910633757       0.224084675688520      -0.239497140752818     
  -1.79143588263786       -4.03546762166025      -0.721360799269120     
  -1.81925217242034       0.972449451489400        2.79228908431364     
  0.552209646202337       -1.59240856055479       -3.00533949002831     
  0.780841717405780       -1.20418413132859      -0.212822608314563     
  -2.05459670560735        3.68383510454823       -2.45908989434913     
 -3.079507055792005E-002 -0.108861681175917       0.522725044506392     
 -0.907180868909750      -0.559931182190915       4.684149420997107E-002
   1.13595288213478       0.512602116991886      -0.781376219005475     
  0.123404940530650       0.407989221949368      -0.759456982009816     
  -1.82650485197130        1.09340221658811      -0.614215506759193     
  0.837535842703802       0.419117248620633       0.714238914480752     
   2.32509923564657       0.308231568062643       0.980123717277415     
  -1.29533675355003       6.923942806414353E-003   1.15680674160963     
 -0.185501121930789       0.540725716035082       -1.37264927903564     
 -8.430097586936890E-002 -0.125545293465284        1.69363889818661     
  -3.28916268659506       -1.86125003099783       0.241270605508730     
 -0.222126283186839        1.06893198001197        2.16296775788549     
 -0.200402307464170       -1.28285115750557      -0.517117010309934     
   1.81407084805751       1.209595468591521E-002  0.813488693806684     
   1.46346904950378       0.831322577851470       -1.21693955397496     
  0.936670220521939       0.239252236848504       0.239228955953079     
 -0.316808812236885      -0.415564167212593       0.881681999444551     
 -0.423096739429299        1.51496727645981      -0.847024284378015     
  0.315364811740773      -0.372858748357216      -7.291215729813411E-002
 -4.060038686717404E-002 -1.222344708144169E-002 -0.727109305967534     
   2.12759861019210      -0.700901801595372       0.825123960600832     
 -0.200791110206604       -1.28594072246792        2.23233977737338     
 -0.456411014814759       -1.13173966551672       1.519681709870531E-002
  2.170977743881106E-002   1.95366566024519      -0.139457600555094     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   39.3573407713024        2.84265961350517       -23.1819160439646     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.332774995186948       -12.1004336174872       -16.0192141299966     
**************************************************
     Configuration num.    709
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.499834709665388E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.77882712196579       0.227423040206039       0.211734058991663     
 -6.922294843306642E-012   7.90492691497786       8.418994039339889E-002
  2.622311510342642E-012 -4.232177602029797E-015   7.92413799056994     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.09634404503489        1.53189119944126        5.69091625471646     
   6.93931780077562        1.44032213595091        1.81900879090937     
   3.11568612693328        5.09933158300222        5.82060684048583     
   6.89496928191308        5.68138568443525        1.89728924787863     
   6.82472271601081        5.52414184248520        6.06617872513586     
   3.07410635186118        5.48727588483452        1.66406646913431     
   6.76544520184982        1.40443783472375        5.63651458333272     
   3.17343731560539        1.37238583095733        1.81749499915215     
   1.04178200850311        7.16561260635734        3.90996231200440     
   4.97906008483994        7.37313095051666        7.82787441897352     
   4.84235972457337        7.24242997663286        3.85179000898829     
   1.04412361120547        7.19190392435475        7.91222160187826     
   1.02182648060451        3.16014801635807        3.81679095387195     
   5.08907364206694        3.31005585188040        7.77406516011735     
   4.86000016505772        3.39917448358711        3.70293122972351     
   1.05815682867932        3.28295120588889        7.83892856321556     
  0.921577867896059        6.78594482083285        5.94992424906897     
   4.60798660855271        7.17595318665476        1.75513247607732     
   5.26397764920298        7.40181154330447        5.81531604010148     
   1.34632739552576        7.68249213279468        1.79030106124459     
   2.86862491525857        7.15647309441818        4.17648213694674     
   6.99510893579326        7.28604728985161       0.396628611534432     
   7.02839457406481        7.58669695520534        3.96400534040069     
   2.91500198434202        7.05584856279730        7.63847723331124     
   5.08781035599889        3.20082499474981        5.75575917855448     
   1.00532163144098        2.78776141051629        1.83307193170161     
  0.794129428445191        3.30614970449609        5.76947554512101     
   4.62514729645937        3.69542091841609        1.89128205509678     
   6.86575322962407        3.34070903137785        3.87857619222803     
   3.11061180840341        3.14856282781514        7.82170500455258     
   2.87635882372571        3.43060353510900        3.78665727192448     
   7.02039970139054        3.76041895665989        8.06501746792771     
   4.73662075974308        1.26544977351649        3.75665916877453     
  0.952578956037673        1.21082515588162        7.52875407994189     
   5.14973837374746        5.29420549876006        3.96221704541299     
   1.07185802569357        5.21752346486716       0.251529956521503     
   1.42893545911827        5.13134237422008        3.28648412776728     
   4.78003243562630        5.16677232788572        7.91469553397190     
   5.35537834853662        1.37875953340049        7.82577530554301     
   1.39332925152327        1.32759663066742        4.19421162332005     
==================================================
     Total energy (eV)
--------------------------------------------------
  -273.268287943567     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.191397810689532       -1.01562029587669        1.10194895401717     
  0.282929956748658       0.296970988413841       0.527367961611662     
 -0.580905957613978       0.830638708633084      -4.390154766766503E-003
 -0.412860896122064       -2.40172337985702        1.98928247788314     
  0.162966716925694      -0.952636527991049      -0.415751798256412     
 -0.852252138000260      -0.976030694413458       0.551259632921027     
  0.888466888357037       0.477712967653210       0.510613202858512     
 -0.717384353415472       0.415948014789300      -0.138709597172018     
   2.76884814874351      -0.578244009991118      -0.773588940383810     
 -0.731389743670341       -1.40774603921463      -0.959605335228401     
  0.625184386014926      -0.128562757256341       0.380272125819660     
   2.27655239704323       0.555102559029540       -2.75981874674451     
 -0.327374227762384        1.87493506450671       -1.45733007210880     
  -1.38043005818387       0.538873950027542       0.934465333660849     
   1.29722208194295      -0.913450435384559        1.96186197183331     
   1.52359021877622       -1.35756313025819      -0.531085830188069     
 -0.496301309474656      -0.199251817516829      -0.837539486828823     
  0.934557367525012        1.02613568057318        2.16017001932592     
 -0.776623787726392      -0.355382295610558       0.808879044010115     
 -0.566716821393647      -0.681110393352253        2.26229501739514     
   2.77136649140307      -0.303990040528216       0.136965013057900     
  -2.72138425999700       0.931644104307254      -0.928898778961211     
  -3.17721080804002      -0.134264726740110       -1.52232157271560     
   1.92854550879716       0.858847890416718      -0.669992057029890     
 -0.535437242651570       0.197223477456320       0.633391494677708     
  0.472541206127801       3.145391111647323E-002  0.522505693674838     
  0.739935039086489       0.992272616381416      -1.776000810702389E-002
   1.30350526766308       -1.41478110722919       -1.21516542240726     
  0.114267958996134      -0.438072236285576      -0.645829413155070     
  -1.30962284398291      -0.484023931573243      -0.909760973027585     
   1.80802996862434      -0.784905423356939        1.10916283758362     
  -1.58219684772139      -0.344656430036512       0.162401119725843     
  0.229969544482252        1.66064682472608      -0.596089364579888     
 -0.165070053169148       0.634698827957416      -0.648142009417726     
 -0.164162381042265       0.888653894743370       0.296070332212431     
  0.468205730637665       0.383618322463343      -8.512850840897219E-002
  -3.24087414923070        1.15806170123525        1.54936042015810     
  0.904661773060669        1.87005722485453       -1.81715373454020     
 -0.335910715011227       0.610436181595797       0.199758781345364     
  -1.62216211218882       -1.36473660788544      -0.872447688413007     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   66.3817556660822        12.4025886385377        4.67633340616301     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -10.4914489905462       -18.2919224092924       -11.4657734789731     
**************************************************
     Configuration num.    710
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.567037107381828E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.78145855100958       0.229892312893855       0.202666635734801     
 -6.927644952311180E-012   7.90105067817986       7.588016855844017E-002
  2.615725906281560E-012 -2.160410351358275E-016   7.91585865534948     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.06496413185927        1.56410265356217        5.68103635726171     
   6.93930305941837        1.43818273058545        1.79947534083591     
   3.12384216536649        5.11723643178484        5.78502588959731     
   6.89867226828177        5.67206277398762        1.85697105212670     
   6.83540170390884        5.52005723287871        6.04603707817475     
   3.08280817145784        5.47717566675527        1.66695559177196     
   6.80311366363906        1.42235408786550        5.60939896055577     
   3.18355833370874        1.36054917064568        1.78875002213367     
   1.05784003850300        7.16163782973074        3.90328148219137     
   4.97001575582223        7.35895847773532        7.77582959256234     
   4.86722753373913        7.23930509929418        3.82766371184873     
   1.02247497637272        7.15862110607233        7.88348817840628     
   1.00438271714016        3.17563690843696        3.83961813906091     
   5.10078013330005        3.28031375781838        7.72309198677890     
   4.88411636754982        3.37311848285489        3.66994566845913     
   1.04534340940561        3.31219975135588        7.82105378027445     
  0.910383327740351        6.76176450046556        5.93096836060607     
   4.62554343645140        7.22941995151021        1.68928284482507     
   5.29455443277246        7.41421256435565        5.80116931296114     
   1.34173999023653        7.70233445149343        1.73932429398160     
   2.95792893694322        7.20902155390092        4.13723558519518     
   6.98586917500612        7.35095759619614       0.375187568106046     
   7.01904239496104        7.61074838520628        3.95941635989794     
   2.95032158037221        7.07705527537235        7.62779169585103     
   5.07018405470603        3.26116698791097        5.71894280774107     
   1.06952734877372        2.83603227380894        1.78045111101101     
  0.722303991003045        3.31048387035938        5.78008809885838     
   4.67934720072479        3.67354268245789        1.80758055452518     
   6.87389472953491        3.25031960862342        3.79494754855316     
   3.07096639803517        3.10025150624650        7.77314145654589     
   2.86201105160844        3.51186212613829        3.77152485649219     
   6.98017005641096        3.77845804075486        8.09226763583088     
   4.72280243253907        1.23141533156419        3.74417559829187     
  0.922820538481805        1.19752641251369        7.48177174630452     
   5.17421726295676        5.27040297348889        3.94792163887884     
   1.11036505728318        5.21074235428931       0.215004619283409     
   1.43571833990820        5.09618881549736        3.35059356967870     
   4.80712723172709        5.14489505500113        7.92427362815415     
   5.33189825028972        1.38528055980400        7.76731413762847     
   1.37626550328177        1.31174414410340        4.20097055842417     
==================================================
     Total energy (eV)
--------------------------------------------------
  -273.245279083560     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.401985639912713       -1.09494588729600        1.12187644553725     
  0.498321483622986       0.525644296169409       0.445267652388066     
 -0.479352828316323       0.838932863308734       7.793303402123171E-002
 -0.493883215970590       -2.11132578248563        1.81347872853673     
 -3.112425510221704E-002 -0.963394700856774      -0.460641146078303     
 -0.640530269304591      -0.871713356018375       0.611842786211946     
  0.687098635524903       0.427960695362186       0.705831269362708     
 -0.881541783140068       0.576651494654829      -0.149713303177452     
   2.65949821015776      -0.419335602608700      -0.796018905106001     
 -0.487451581051116       -1.00880587012343       -1.10581770406581     
   1.12294020084232      -0.427507126752580       0.268085724399359     
   3.21614804319996        1.60230866284542       -2.89513853906686     
  9.176088566341975E-002   1.29045502360797       -1.99968935169120     
  -2.01050815863546        1.21070391717051        1.13521337247467     
  0.754777147401733      -0.766589755112053        1.20083126372487     
   1.22926210718595       -2.17995751365592      -0.674784090796837     
 -0.207600697652315      -0.239145896389990       -1.03363549203141     
  0.802750951692143       0.472009073783292        2.77423054308112     
 -0.896149642990921      -0.471337907507531       0.655246207835615     
 -0.556743069651018      -0.817641434990411        2.78383283591093     
  0.592421877217261      -0.687500373893747       9.713791328884668E-002
  -2.84453325774739       0.198181366794370      -0.681874840739222     
  -1.94347857472352      -0.440913889260633       -1.57470256989576     
   1.18101369052965       0.530361291532334      -0.842131212906247     
 -0.371445120632495      -5.624628987916806E-002  0.336187083850967     
  0.148787886807782      -0.224147317215752        1.15948769981706     
  0.770529033723451       0.839867069886343      -0.296618187193415     
   1.06602899041190       -1.63556738349620       0.279079723139936     
 -9.259487773925799E-002 -0.324648809482342      -0.534608660893398     
 -0.583967933558366      -0.134434363096366       -1.02502003812630     
   2.48044623176486       -1.38253980669585        1.18045433655438     
 -0.779899156917153      -0.334455722524918       0.111229092297176     
  0.315669404432608        2.40442546475472      -0.523095265369991     
 -0.193029665707564       0.684680222458352      -0.606160997298682     
 -8.578728397937949E-002   1.03380096238110       0.115005936313692     
  0.219874778148588       0.461943361980837       7.479352559057580E-002
  -3.39206999625383        2.23096425822877        1.08288654045155     
  0.600810569633582        2.18627415007161       -2.05610560995902     
 -0.287581021475411       2.682198566784886E-002  0.199429890809406     
  -1.58231124456803      -0.948259154445392      -0.974778046877018     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   54.5295114732648        18.8146878334208        5.83760572375108     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -14.0712962144343       -13.7518794663066       -10.7155268737004     
**************************************************
     Configuration num.    711
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.567037107381828E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.78623824823546       0.231451167752035       0.190048524079459     
 -6.929613359612015E-012   7.89823661221794       6.889364482297351E-002
  2.612056497952691E-012 -1.095667820439123E-015   7.90604458307086     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.03477166674619        1.59700894463572        5.67266917991024     
   6.94079467534432        1.43693308523343        1.78132872316255     
   3.13058754481072        5.13818556978774        5.74763444081387     
   6.90563176813373        5.65727347132934        1.81815579433916     
   6.84576276870422        5.51305607797602        6.02051308684376     
   3.09053335840718        5.46499946529658        1.67140887128442     
   6.84486280301912        1.43879958611918        5.58080519323262     
   3.19130796247006        1.35061769241312        1.75806822909257     
   1.08106026607133        7.15884762756519        3.89387959029457     
   4.95922053108931        7.34553998210548        7.71815273807993     
   4.89641007053927        7.23878586601253        3.80372759906778     
   1.00749417853094        7.13089942560899        7.84757508103661     
  0.986620462752944        3.19537420240182        3.85939983873741     
   5.10946231584130        3.25417229569708        7.67252509198825     
   4.91180543731201        3.34684878706836        3.63784129992952     
   1.03733829789371        3.33628490924203        7.79907141184648     
  0.899547721975689        6.73431810534794        5.90314221434353     
   4.65532611049969        7.28928126728650        1.66493751587098     
   5.31047109844937        7.42367943082771        5.79040812069865     
   1.32629634096433        7.71170447492763        1.72751313212875     
   3.05860814899100        7.25376582241747        4.09540395053788     
   6.94258632168789        7.42363825419766       0.342523847397562     
   6.98930742831381        7.62420277153501        3.93413533176755     
   3.00541772370316        7.10309841965250        7.60317144518031     
   5.04680956478688        3.31574610873147        5.68283656945327     
   1.13752993368234        2.88215565776390        1.73587052834459     
  0.665203718617863        3.33002098744766        5.79149497532229     
   4.75234622902094        3.62772437244143        1.72465926067316     
   6.87866260792556        3.15748490386632        3.69749393126207     
   3.02400387895936        3.04684372354016        7.71125958698407     
   2.87718984547763        3.57231187873959        3.76522463478838     
   6.91954041332562        3.79743700262778       0.210945373896973     
   4.71293804367779        1.23821281179943        3.72245356967331     
  0.892170960047000        1.20039140857859        7.42685794420108     
   5.19449067196327        5.25969657008459        3.93482160721487     
   1.15414433468076        5.21115539557951       0.176956215576584     
   1.40015085659509        5.09321477245263        3.42765795341709     
   4.84469751850080        5.15964063443342        7.89336166978831     
   5.29890659307128        1.38239327014593        7.70478940773584     
   1.33453315359700        1.28649746531734        4.19444990070469     
==================================================
     Total energy (eV)
--------------------------------------------------
  -273.589460787443     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.433876404839612       -1.21967432047767       0.890166664091529     
  0.585489409633972       0.550026843706213       0.306622990067785     
 -0.382159865408003       0.834614575042267       0.179288544121767     
 -0.512264529927899       -1.56767046195648        1.60878286155681     
 -0.240406091059433      -0.864003831136888      -0.486360931906608     
 -0.351297603077378      -0.777973870442092       0.610471932926574     
  0.457895264786169       0.206638002040905       0.855362453297309     
  -1.03024784678414       0.633148802127019      -0.160031362977559     
   1.79703846800266      -0.119863887074761      -0.924453694998256     
 -5.631504154414459E-002 -0.822083726299462      -0.519554675705922     
   2.03014516080044      -0.154092401382855       0.174633289752452     
   2.81948344808285        2.64208402089827       -2.41803193290170     
  0.558535460341023       0.736344842461247       -2.27850417833628     
  -2.34309101920143        1.88438330820029        1.21378771982848     
  0.372567459104508      -0.429721218156566       0.771611991205240     
  0.445043001051869       -2.74753291642653      -0.662328004256295     
  7.745973455801133E-002 -0.184753187608984      -0.949343873519841     
  0.647615362338039      -6.568476629493075E-002   2.49398922656254     
 -0.905462069387239      -0.516463731234137       0.386301205522414     
 -0.474932060294202      -0.996986734964359        2.43941036596464     
  -1.77585286718429       -1.03138179536341       0.232262218075492     
  -1.45105467355345      -0.578344205057007      -0.586376439736549     
 -0.441781919745558      -0.690195739543755       -1.47103133885152     
 -0.154065341712155       0.250956426927609      -0.852503332613439     
 -0.186079308744798      -0.261559675684056      -3.982526722902480E-002
 -7.576698954850414E-002 -0.278221563566338        1.48139564220718     
  0.763919459921706       0.663325829669796      -0.569067284074371     
  0.487904999394157       -1.61099169605933        1.44982961831560     
  3.437950778908094E-002 -3.469438042399323E-002 -0.134699365397326     
  0.159424880498712       0.244610300233034      -0.987954949960286     
   2.29186222878292       -1.65397499910770        1.04314572247917     
  0.663333391259001      -0.420833559872095      -0.115148593317752     
  0.388918702942759        2.50508078455035      -0.438014267576463     
 -0.134490054215886       0.552625389135747      -0.437914422745765     
 -2.481631050448237E-003  0.864009114062115      -0.151440828900216     
  1.794356726358980E-002  0.338199604541729       0.194982728337436     
  -3.06179917283792        2.64293266322224       0.527157452508252     
  0.111343281254594        2.11721870503398       -1.93651288317927     
 -0.311777754823660      -0.162000912291072       0.174376460144576     
  -1.24815404624095      -0.475054080649858      -0.918582206651584     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   42.4523147629268        17.4031705816038       -1.67391324656885     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -15.9625661368669       -7.81013937815211       -8.90844978569229     
**************************************************
     Configuration num.    712
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.567037107381828E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.85965292330479       0.254536623546914      -4.947028176323423E-002
 -8.021259572621821E-012   8.04250155327570      -0.146560909575211     
  2.560322423573506E-012  2.820635973682890E-013   7.94347927566562     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.09619139826816        1.78673370781427        4.57830767904544     
   7.20656254922404        1.34677719667786       0.397941497464233     
   2.78164402189327        5.52710448712846        4.38965862554211     
   7.23674388010075        5.57176191834621       0.359524343221897     
   6.83427983416515        5.77828114641669        4.50700729857154     
   2.90747793881706        5.48332049548405       0.114754854358602     
   6.82774883845669        1.55134391726411        4.63035340209940     
   3.09347698156657        1.64768978184377       0.152482527063673     
   1.09644607170379        7.68363983276171        2.28151935605596     
   4.86497048820176        7.58475039559732        6.11718330749138     
   4.82055420702589        7.59469293662703        2.36895748706284     
   1.05367109755610        7.60461394831855        6.26261539748409     
   1.23955583572090        3.57036535031227        2.53837778440866     
   5.11553082662827        3.66174310778125        6.31038943463764     
   4.99906680862888        3.71177337360891        2.39898910404011     
   1.28079779157460        3.63941019804395        6.35075773595463     
  0.806666074951084        7.61097301497774        4.20884456370103     
   4.65693330151576        7.51374183779518       4.306802477366592E-002
   5.00562108977717        8.08941458790744        4.22114186114297     
   1.43619179485787        7.64867513905309       0.353381708088583     
   3.02580105267484        7.91415800153498        2.58635398378866     
   6.97816446026371        7.68547660523924        6.52945188313368     
   7.06419047292065        7.79719056536534        1.96793899811444     
   3.12321696414866        7.53406402230773        5.77330121721209     
   5.17440498849992        3.16541549489868        4.36826171716027     
   1.18819096873824        3.83733401953917       0.303647385498924     
   1.25390608907711        3.71639557856554        4.39954131220137     
   4.89390175371504        4.31279853833800       0.402310687239238     
   7.03785142455477        3.73496981185624        2.18108714116952     
   3.22638688738669        3.62360696316314        6.65858309153745     
   3.06186133753293        3.69313087982578        2.66061671508544     
   7.10233662768606        3.53250063015828        6.48612622972938     
   5.09321498740028        1.63720833561596        2.27194026608456     
   1.14044192863176        1.63233500233543        6.26249018715319     
   5.06865017323020        5.75073670826051        2.54573690239456     
   1.04431374959469        5.55763857496414        6.08512785322871     
   1.17095322363816        5.69409677037588        1.98717143178437     
   5.05314503095380        5.61781837288170        5.54908140194392     
   5.06705667602986        1.69413892777583        6.68842232569597     
   1.17919331930343        1.58818658258270        2.35203899371744     
==================================================
     Total energy (eV)
--------------------------------------------------
  -272.082660917837     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.104667147169843      -0.830560470907131      -0.985966585405730     
  -1.43645628748472        2.17704979388511       1.618404589736130E-002
  0.924063318097317        1.21293062584043      -0.897661305980369     
  -1.63188453960022       0.360489334593110       0.120742238788817     
   3.35886898935143      -9.332806783677933E-002  -2.44121525571728     
  0.461164607093998        1.89370329801617        1.16809878602597     
   1.01458948164041       0.421200734213810      -0.503542612488370     
  0.253777324026510      -0.454009836441572        1.56647049023065     
  0.362780934599718       -1.02470946303810       0.631865202136157     
   3.97258957332869       0.616098496155778        1.29506386466118     
   2.67693702299485        1.88706843325511       -2.27623402688187     
   1.36489757784681      -0.312485694516193      -0.868284703366606     
  -3.86756729236072      -8.489661385181355E-002  -3.85212418785573     
   1.23239859750791       0.871532785858528       0.856834881427334     
   1.70887490881753      -0.554291243174778       -1.12236466760251     
  -3.03300490411089       -2.07892751679941      -0.173972608810951     
 -0.261259997562830      -0.432804001601310       0.771708593386786     
 -0.106443826756307      -0.501602729086456        1.43305297978570     
   1.00430902745998      -0.689936001793654       0.522294999046023     
 -3.285112076254960E-002  0.316233200552458       -1.50886439875925     
  -1.34952903946485      -0.586011173764041       0.394740689116777     
 -0.334011159353675      -0.369216779849183      -0.724468572162805     
 -0.632609161282603      -0.688729211826184       0.457310862959554     
  -4.39927030623004       0.317159731894401       6.464988950131612E-002
 -0.702839596088914       0.747939515917527       0.163237265013357     
  0.630424177876973       -1.48306089630148        1.01336110510787     
 -0.602058203305517      -0.585310701035308        1.15984642854815     
   1.28383839903358       -1.15980851872174       0.278650072791996     
 -0.382474161563610       0.324924375513666       0.536993434171763     
 -0.228925042232398      -0.161912695471951       -1.91999631839711     
   2.53146154305991       5.283893161222600E-002 -0.297002831684878     
  -1.20569778985374       0.948249870276422      -0.603545262544304     
 -0.426491259261234       6.079468083357270E-002 -0.845017233852024     
  0.736451995886245       -1.18029918281150       0.521022501895689     
 -0.324280470988323      -9.394411045030011E-002  0.640838077545608     
 -0.131657369196195        1.65995304393842       0.879724370364496     
  0.695060999913436      -0.361275883164319        1.72978033585390     
  -3.01062695219658       5.943690074335199E-002   2.85359220558660     
 -0.131816784085911      -0.885109155730313      -0.109907359121913     
 -8.592456591106004E-002  0.681272764278206       5.186246375261262E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   37.4153845992830       -36.6516173362757       -6.56481963928962     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -22.9671911720586        12.4752288086324       -5.58778727366261     
**************************************************
     Configuration num.    713
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.567037107381828E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94920406308004       0.151741563080361      -7.784992060649681E-002
 -7.956704397060483E-012   7.88186252441299      -0.176370460889650     
  2.448759277662134E-012  3.156902817380518E-013   7.89184779518315     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.25987678756185        1.57778424087712        4.33820931211547     
   7.10640936676054        1.46924675653324       0.299198292244694     
   2.83182860689332        5.58022813361900        4.06074497063790     
   7.18437230578441        5.40685884603136       0.391425568277737     
   7.11013792071276        5.43963485811763        4.04403911927168     
   2.89327915212938        5.59498399577357       0.183550007300729     
   7.21961850733396        1.58173192974519        4.60029980598924     
   3.11269366082990        1.42122089237767       0.188376020035570     
  0.960058194064978        7.34263106502952        2.24701627828579     
   5.26809562470735        7.32784007144549        6.32822125295839     
   5.05197918284787        7.58853983078807        2.19500202752425     
   1.28580832747827        7.33560416259838        6.07151902048361     
   1.08965427901892        3.35853670597178        2.22991518630370     
   5.14197510472533        3.64219828535654        6.36721131975767     
   5.08660444999295        3.54095905774904        2.37182934942709     
   1.07267866187662        3.36783707320042        6.17911429166886     
  0.714574185362799        7.15337968784848        4.15854668399568     
   4.61933202505479        7.24752291447401       0.229690241621399     
   5.64109253124739        7.33445584768604        4.20172645814370     
   1.37311504777540        7.48498355724242       0.373835338797464     
   2.99885262524711        7.66277494957302        2.62111716304130     
   7.17080039354377        7.12440777634434        6.48822360111797     
   6.92290797499577        7.10815451682712        1.79884795686413     
   3.38648769412890        7.62808083393435        5.90595751433598     
   5.40588459740917        3.57665010749514        4.28328976971295     
   1.46063654761237        3.15797898109817       0.273787999788172     
  0.631298207366273        3.22592266975606        4.17229791469796     
   4.92983568161777        3.59795134670200       0.399975338644608     
   7.18294871909539        3.80779311417078        2.07127972314868     
   3.07988688886669        3.34627143065178        5.87272804757949     
   2.92863224045410        3.22741964616648        2.56682805095833     
   7.10097375375588        4.21070946589628        6.31873086835918     
   5.02576200472832        1.57452910420172        2.17797054765890     
  0.968338122775748        1.43119806262886        6.46320743974077     
   4.73761261633550        5.53567346878893        2.56971307406465     
   1.38299641339850        5.27801204121188        6.29638129895934     
   1.21490126828456        5.35425025724801        2.39528549665623     
   4.50857620555405        5.52939736135467        6.50414664595149     
   5.46117829701624        1.41872892180448        6.51543013299288     
  0.485990990541816        1.36641894205115        2.37331893593770     
==================================================
     Total energy (eV)
--------------------------------------------------
  -273.277228595092     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.224521900885103      -0.305671071989512      -1.569673179201420E-003
  0.703555622895235      -5.578729981320572E-002  0.832249876853117     
   1.32289963845489      -0.391531896239858        1.10562029498432     
  0.195449660721627       4.320779048255946E-003 -0.901971938534103     
 -0.330241385132435       6.931417691892880E-002  0.309178651498538     
  5.053830099228242E-002  -1.19099275973363        1.83879949773712     
  -1.25542105881435       -1.07497513073830       -1.06151525573196     
  0.325987364440922       0.220005243063936       0.306120073883877     
  0.505976783643820       0.959732055281209      -0.110387845891829     
  -1.25587515879397       0.115942762614363       -2.73383971908022     
 -0.477898455183375       -2.98263675683490       0.904502188710122     
  -1.49842820128844      -0.709228682731935        2.02836167184523     
 -0.282625205563437       -1.17145592595808       0.979525368603027     
  -1.23006052309841       0.247205324136998      -0.696447152517686     
 -0.554851578768968        1.16213412693454      -0.412227187862414     
   1.24171082325688        1.20019914534948       0.441314959702331     
  0.572047685238140       0.743645772182009       0.351272724609099     
  0.899802067952570        1.31980969608645        1.99804107419125     
 -0.639181738791740        1.36440564677936       0.706595622225845     
  7.188712316172993E-002 -9.907006395393590E-002  -1.20242888281342     
 -0.187818905310094      -0.135395133192317      -0.248380343090023     
  0.331976430364435       0.540539730344335      -0.114330979559658     
  0.410705422627946        1.71912551973229       0.761417712290970     
  -2.10008922500926       0.460970488053866      -0.453178323162457     
 -0.360664438345581      -0.764061705631765       0.927254424901660     
 -0.717856727356622        1.22658897904264       0.691553293367376     
   1.34843756950670       0.898258926074051        1.11471191682193     
  5.892675768654543E-002 -0.249475463508093      -0.558424404346716     
  -2.77730705927020      -0.476635402110866      -0.468542172014789     
  0.435923248713994      -0.501048373412276       0.572934004212405     
   1.99476543245666       2.804326631137775E-002  8.441625375180062E-003
 -0.772239108999084       -1.95417036128554      -0.470067380286643     
  0.689587953784287       3.675451752813984E-002  0.152257308614725     
 -3.220015328060094E-002 -0.287763826712625      -0.942079118544048     
  0.508355308953890      -0.526503696607802      -0.992514791273937     
 -0.331002493632721        1.11922787033276      -0.823832439775156     
  2.227070194846156E-002 -0.782158093704403       -1.21282467978124     
   2.42140182167075       -1.55206838861352       -2.38181242083608     
 -0.184174281103440        1.10030739403290      -0.588782205947583     
  0.645878100608109       0.675391040765400       0.343863463320173     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -28.3576866442426        7.49817106725053       -2.42230839301329     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -16.7007365079537        28.9346399834716        21.8079946962446     
**************************************************
     Configuration num.    714
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.567037107381828E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95309280165896       0.134399464787450      -7.686330040196941E-002
 -7.950639078252895E-012   7.86986443392073      -0.166327339914162     
  2.456127845842423E-012  3.178554949950880E-013   7.88824491225315     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.27917415148276        1.55319510535142        4.31387238633441     
   7.08445544605287        1.48368068525516       0.301430197112017     
   2.84634708195567        5.58052398908885        4.05250778016441     
   7.16930701417999        5.38475490315366       0.402977729310952     
   7.13372199599139        5.40468501907477        4.00909187323018     
   2.91087780527949        5.59205940935945       0.222052988502312     
   7.23580581218717        1.57678895379230        4.59140208591740     
   3.12772347721262        1.40043851213375       0.202703249002184     
  0.943902351758864        7.30820608015711        2.26009103995310     
   5.27425959337974        7.33613595303139        6.33937377209803     
   5.07573122670904        7.56284062578670        2.21170948108917     
   1.28287081974009        7.30889161646667        6.06517067218040     
   1.06489368614978        3.34467291746824        2.23547310944201     
   5.13604799670111        3.61698033069746        6.36171168820777     
   5.08738013508288        3.53057718816592        2.38227986533959     
   1.06364545939452        3.34146100065380        6.18832080156095     
  0.757572092205542        7.10723424385441        4.17841210514986     
   4.67219280636380        7.21120152359780       0.232984069111149     
   5.62082792718707        7.34593788608595        4.21884871835763     
   1.33038419809898        7.46693765095395       0.387681540911746     
   3.03129446491389        7.64053028311149        2.65483801352313     
   7.23153745213381        7.09527071116213        6.49594209015786     
   6.95420343420004        7.09530542378973        1.82615248240587     
   3.42880214208153        7.63338351885157        5.98473828707604     
   5.43091967071704        3.59254120955924        4.27830747439025     
   1.42582343031761        3.16609188949491       0.202445208593040     
  0.632584250991114        3.21179302261684        4.16821478453861     
   4.92314925499059        3.53195906348287       0.426997339662886     
   7.13935939467935        3.79908617335479        2.03910094961640     
   3.02241392066212        3.33539666035997        5.85393639420704     
   2.92200889019462        3.15971576307678        2.45798830469394     
   7.06183323853004        4.19300523457962        6.35909196218946     
   5.04658611123912        1.54871219356850        2.15314617254207     
  0.877643395492689        1.44207933684499        6.43150962880275     
   4.75032623061912        5.49623109368696        2.51828311344346     
   1.40449579617303        5.25119026902508        6.27975407447446     
   1.20026951469617        5.33083028079250        2.36037560099887     
   4.53161470817285        5.49500377807461        6.55884826252829     
   5.50182767673592        1.38125560891424        6.52934303524640     
  0.461952723792020        1.39107888187064        2.40652216870199     
==================================================
     Total energy (eV)
--------------------------------------------------
  -272.990892149199     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.169829552176859      -6.339132456721178E-002  0.127401552457521     
   1.02601946861070      -6.097638861532568E-002   1.13897390747317     
   1.23125280721958      -0.543878637676696        1.07675710021763     
  0.143523102875156       0.382893689218587       -1.08136450299266     
 -0.501116076520018       0.289981919204776       0.660600464084640     
 -0.232866144591784       -1.20372046497691        1.59581205855731     
  -1.59364251112433       -1.33075341164060       -1.18594692943404     
  6.402424622721353E-002  0.464351690535211       0.450257438743989     
  0.757820228777575        1.76891230579746      -0.134888711250628     
 -1.727240976685235E-002 -0.927749056723040       -2.78897289411386     
 -0.462368551085738       -2.86709958063831       0.862093040859502     
  -1.64050333090001      -0.552163344722837        2.58459780620486     
 -0.349812536250974       -1.37178998249756       0.511452434791656     
  -1.24365110867850       0.408363657367731      -0.204927572496273     
 -0.520986579629528       0.717838782091336      -0.974462922595268     
  0.847500118075449        1.93296328621986      -7.211353765464268E-002
  0.367912578965904       0.786786977486037       3.837000850053814E-002
  0.764280826792305        1.45633366983679        2.50202342223066     
 -0.456598564686560        1.00388117798560       0.520725036129080     
  0.369174743889480      -4.430164169976954E-002  -1.16271653809337     
 -0.305031728674815      -0.345066863532514      -0.551294993113207     
 -0.484226520553111       0.634359825191534      -0.333444261793650     
  8.297775270901149E-002   1.45706105119575       0.757387608933019     
  -2.62256253045913       0.558273253391482      -0.859516711490393     
 -0.560572536232870      -0.917574984585634        1.17679342118027     
 -0.455937641178260       0.958929535772277        1.89145214601469     
   1.41144732755870        1.19963917677829       0.853038930430485     
 -1.786761662098598E-002 -0.219374949265044       -1.11312700936176     
  -2.18341888564420      -0.684784503412763       1.872842805394937E-002
  0.913528504039149      -0.763736636875694       0.376613223209457     
   1.73390103291484       8.153681618842946E-002  0.349135588308947     
 -0.306539050273934       -2.08122319503943      -0.880756464605075     
  0.672627161282274       0.152182316613578       0.321174988302558     
  0.392675245500538      -0.934951923747193      -0.713871353898651     
  0.317679380937606      -0.235076036547867      -0.672031051163078     
 -0.299961948123244        1.34310893352718      -0.732581446547737     
  0.241259807868598      -0.672215905789532      -0.924286895908099     
   2.35177389658339       -1.44687583377912       -2.64790107438244     
 -0.423870664039493        1.65441262980465      -0.879206543767507     
  0.822235338594185       1.113368275976655E-002  9.375273055802245E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -27.0860739511566        16.5480723599098        8.40974785640566     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -9.95250227225884        28.3422395788491        24.0564171211686     
**************************************************
     Configuration num.    715
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.661361803494056E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.80754739274764       0.339233677276931      -6.518948609507898E-002
 -8.098590993721766E-012   8.04211038480573      -0.392030752478489     
  2.290682119319628E-012  1.379013211478361E-013   7.80549047216182     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.03358746511569        1.62865320648390        4.02230744144830     
   6.87865031661037        1.85185143100665       0.126001431240021     
   2.91046710388422        5.62691202609867        3.93988432856623     
   6.85608309719139        5.57013949327056       0.150625241243806     
   6.65983556931991        5.61703638026464        4.12988469802076     
   2.90010062890246        5.46922447672891      -0.142565498939102     
   7.09052217943206        1.80057252220425        3.98168946777474     
   2.94531899604798        1.03067832388227       0.178302808737236     
   1.02343414569777        7.45915152670837        1.99767013243000     
   4.91723514397113        7.49083859065828        5.67028996274044     
   4.95170090743952        7.64391711114930        1.76048425422284     
  0.954004534826068        7.48760035213252        5.86854576964979     
   1.23598344932183        3.36764982128422        2.08561634359869     
   4.90555652062145        3.62053556716402        5.90114326280465     
   5.01418570291858        3.55782514932501        1.99099049259271     
  0.949000632960114        3.46604515690816        6.18067762197213     
   1.43129316593723        7.81107829528656        3.76733327640032     
   5.25804246873887        7.58603330062336      -0.229121223508453     
   4.57803462727819        7.63866546293343        3.56646439654205     
  0.938331981555870        7.16473370317934      -2.725218015720190E-002
   3.06694988521379        7.42941275576791        1.47955458123982     
   6.84174668085597        7.92264485295716        5.33319248467055     
   6.86875110540690        7.31475133715977        2.13205731299341     
   2.93658459559734        7.27614038820729        5.81949243788819     
   5.13785700642914        3.45336601999695        3.91112723076059     
   1.64142877434023        3.53466302605528       0.300603995270092     
   1.09016066451177        2.92128676069012        4.21115596910681     
   4.97969422111922        3.72733282347456      -3.427947745877636E-002
   7.05164450176716        3.80331455987450        1.97978856977236     
   2.90674863585088        3.65927676990013        5.63153411562702     
   3.31244215265427        3.08342984531199        2.05531546440001     
   6.80693175176407        3.66294938686475        6.01967674493659     
   5.09379216408225        1.42280666913571        1.92460837786430     
   1.03644627458669        1.41793656316607        6.71228984853175     
   4.70184083321013        5.44184565645577        2.12392599475087     
  0.675902566610632        5.45226177993961        6.01100123876758     
   1.21522643617315        5.57754643401869        2.15817600523013     
   4.69341103924723        5.51214041356342        5.64105981259611     
   4.87413357462237        1.43535962065477        6.02982314377392     
  0.993545090099803        1.49696612255883        2.42059959295093     
==================================================
     Total energy (eV)
--------------------------------------------------
  -273.207897590411     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.927548822903581      -0.495859772650615       0.708061759913159     
 -0.686754641570385      -0.817148578479668      -8.435140593963726E-003
 -0.170619415352012      -0.226343270288911      -0.548516651675263     
  0.261517117519694       0.823893032117361       0.402016368309510     
  0.844376117642002      -8.481506653041758E-002  -1.30223627640758     
  0.481053266200296       0.462695463153375       0.471557300763120     
  -1.19390391404090      -0.660481105878697       0.716848654489709     
  0.853470024819143        1.50183534028866       0.221010298217080     
 -1.717096262651544E-003 -8.659628454304406E-002  -1.92648686724750     
  0.446978018385754        2.49183831699276      -0.579613430011493     
  0.838142175745099       -1.87787773276536      -6.892667383122493E-002
 -0.402745887816489      -0.321169895186937       -1.14218636292750     
 -0.792061966502725        1.10061077136272        2.44795540118990     
  -1.40819702469648       -2.03164182636990      -0.997653711354395     
   1.75537878605283       0.117865059021632      -0.251133595466516     
   2.33717748553484       -1.13964640091604       -2.09323903907936     
 -0.594640358844258      -0.556899692587194        2.04915625080180     
  0.192066016321041       -1.06444245253148      -0.538739553167550     
 -0.156780270084292      -0.233636596337611        3.13673531155415     
 -0.649133484055971       0.574515848843290       0.646314311957638     
  -1.08846086041552       0.397688096621195      -8.664895853638849E-002
   1.20677963205664      -0.385962766291880       0.189892579957554     
  0.515874227249878       0.669307924246141      -5.326735844096162E-003
 -0.763634648625682       0.268502826618399       0.706639282631583     
  0.154111358459373      -0.282070052413253        1.15355637930987     
  -1.03728689587190       1.288615556102993E-002  -2.02029054819662     
  -1.19006166997220        1.98846902828647       0.547531269908453     
 -0.386836602166858       0.319283979261647        1.05221277136561     
 -0.116382001063542       0.152815327171704      -0.408792785652606     
  0.331697896110108      -8.678971858839018E-003   1.02339346656073     
  -3.93035728869862      -0.232603526220533       0.273279725489344     
   1.37170401217264      -2.748854111151027E-002  0.215062489727840     
  0.960542338262610        1.03352905859723       5.148599116496381E-002
 -6.070992875490016E-002  0.374137390200533       -1.33149810691285     
  0.459324122616908       0.832289874143203      -0.370875003596883     
  0.108126191685406      -0.733678095957683      -0.719006947617141     
  0.189045582237506       -2.41194934006891       6.217869748849043E-002
  0.607760085122314       0.657399406073687       0.566442176389151     
 -0.615924483433572        1.10791032327899       0.175301431152778     
  0.401651739429466       -1.20774693559186       -2.41870237312165     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   30.6462984346641       0.602409595225478        23.5479605396184     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -21.6611102296749        22.3982689960579        7.80101200358583     
**************************************************
     Configuration num.    716
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.661361803494056E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.81312507405977       0.335151353132719      -5.272644311762079E-002
 -8.089848434227822E-012   8.02972051221344      -0.388966009902071     
  2.291577913922383E-012  1.422710640161448E-013   7.80134046910358     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.98728729184118        1.64097152095010        4.03185577592872     
   6.88480583728457        1.84002398874296       0.122726374434086     
   2.89857712734605        5.61854526516894        3.97526652516200     
   6.86997598329807        5.54885545375133       0.150180393787355     
   6.67632919654824        5.60388038213183        4.14220475381522     
   2.88985032450943        5.43819231213211      -0.146443791549143     
   7.11285388419576        1.76619186714435        3.99711748269332     
   2.93434430454883        1.03544941615149       0.179472843344974     
   1.00481549506787        7.44466139737313        1.99556390778369     
   4.90878092860636        7.46749877731595        5.66115554300751     
   4.94085325380662        7.60242703424822        1.76809897555931     
  0.959995391568951        7.46113428659300        5.85465285496717     
   1.26219117473602        3.37660628785389        2.09842191782334     
   4.87869992511452        3.60428957955199        5.91391373151879     
   5.01642760689361        3.53249291139976        1.99121930347079     
  0.958420799778856        3.45720607488290        6.16857951433763     
   1.48685481017567        7.80659280332490        3.84264907750322     
   5.28651252659842        7.57166422217187      -0.195954081775762     
   4.59120732613435        7.63797857865041        3.61383062565411     
  0.972284772079369        7.20680219708723       2.846282348493139E-002
   3.08444109832599        7.38792557995896        1.49511324301601     
   6.85013517538056        7.87512562144967        5.33349777278960     
   6.89580637462299        7.33758233710905        2.05557365189351     
   2.96630498767313        7.28717441196980        5.81593926097593     
   5.13353644317655        3.47707670980457        3.90290133638225     
   1.66919112319912        3.54658531326088       0.276787410899944     
   1.15445991420593        2.91293904818006        4.26735312743773     
   5.03395107669915        3.76861965287060       6.968641634718892E-003
   7.04347681927809        3.84809781836884        1.97891604389089     
   2.84577489497332        3.66600814090709        5.68601283952974     
   3.28712476825036        3.00257794623222        2.00854514402695     
   6.79476500230029        3.63836942341592        6.01154915502897     
   5.14677817849155        1.35872699937016        1.93639203811611     
  0.999451571126628        1.41263176829476        6.67396213474431     
   4.71913613337652        5.42574253510279        2.13198855021653     
  0.695563763796159        5.39127514236270        6.01959083982202     
   1.24180020714700        5.57431224387057        2.19069002495085     
   4.69930236641480        5.57319951380173        5.66862329932095     
   4.91118072358475        1.41437344776136        6.05552574639104     
   1.00263211809936        1.51325385963626        2.42745336889749     
==================================================
     Total energy (eV)
--------------------------------------------------
  -273.161708477004     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.70046923887738      -0.897965205904901       0.691805560660049     
 -0.771652291510728      -0.809344081827290       9.844258959694302E-002
 -2.454660500462148E-002 -0.171216853836625      -0.680584860542652     
  0.200041054098890       0.833093005939273       0.338225013829486     
  0.715941442297576      -0.199032708611793       -1.37966694780258     
  0.718814274157153       0.905174680669794       0.542611193259450     
  -1.17255318001972      -0.349952269341447       0.831677397961648     
  0.684724029892250        1.32594620672941       0.222936821673438     
   1.04382432529335       0.318683978780784      -0.954154896206484     
  0.873564909440592        3.28392899637028      -0.131245229997375     
   1.27590710285349       -2.34114828787678       0.548453366141484     
 -0.254109661013974      -9.767809499381514E-003 -0.611087605874639     
  -1.01420541049641        1.05097682979822        1.62698686349427     
 -0.928942762289303       -1.39939735426733      -0.726384648072043     
   1.10039843885524       0.214585998452808      -0.114671907675007     
   1.54264721170059       -1.44159967194271       -1.47546184781956     
  -1.25974145924237      -0.841747979639831       0.667997062171210     
  0.104062323213725       -1.11375768348786      -0.668223242125952     
 -6.583007025685569E-002 -0.270458289308165        1.88669011499437     
 -0.720662097776470       0.305585439775845      -0.317614137177774     
 -0.945677808103519       0.646845874006867      -4.757445085498563E-002
   1.20480887419863      -0.554894087292368       0.179596910229052     
 -0.450721683464852       0.298678448049629       0.462588730881595     
  -1.35813840864869       0.223609413773896        1.00951965027095     
 -9.027727587371197E-002 -0.449272970054419        1.58529068103096     
  -1.47075007506126      -0.378292032977102       -1.24656492043715     
  -2.26895247044204        1.91547456790001      -0.343228187599178     
 -0.675392314655401       7.489717081902469E-002  0.153483291953074     
  0.140921335703029      -6.036587999156689E-002 -0.131704351929971     
   1.45979682498099       0.102777162396634       0.945669382557875     
  -2.59177765886888       5.749965259285317E-002  0.400733704316263     
   1.43968922117618      -4.279512457683551E-003  7.689704046021432E-002
  0.693352516708889        2.24060591825843       0.183695565828104     
  0.344574123405798       0.204663363741671       -1.18071341766530     
  0.250213666136320       0.618309338711002      -0.294397768380256     
  9.115882008549366E-002  0.181403512445597      -0.663516648853282     
  5.923747912820628E-002  -2.33152836956754       7.466719132195962E-002
  0.778587772457568       -1.27309103571836       0.544130380691709     
 -0.676404125815308        1.57504185185276       0.171289051291568     
  0.332562415109546       -1.48093691507712       -2.26927569239517     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   34.9771112668899       -3.15285994753099        25.6743820802055     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -22.1489730197635        22.2634502719810        7.02137708355038     
**************************************************
     Configuration num.    717
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.661361803494056E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.82069946911233       0.330872995399120      -3.973724885453239E-002
 -8.070448299704032E-012   8.01637939896837      -0.382904914236463     
  2.290122745469766E-012  1.404504152281537E-013   7.79782877052201     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.94537373933594        1.65197415273766        4.04373161955839     
   6.88929078137673        1.82613891568098       0.120374750567451     
   2.88886530992711        5.60539266348572        4.01438597853784     
   6.88615206995070        5.52774830558838       0.152493948791697     
   6.69696206563301        5.58976971361058        4.15442610341394     
   2.88168421774801        5.40830630855362      -0.147186228888140     
   7.13279925212843        1.73026149874093        4.01808004062053     
   2.92902095860548        1.04331444968570       0.183236301279226     
  0.989385243801085        7.42914372018356        1.99457191980782     
   4.90222976413077        7.45225891156935        5.65666433775970     
   4.93357264816302        7.55431330537163        1.78008545180310     
  0.967536445910437        7.43225784127645        5.84196483529247     
   1.28449754048728        3.38805140297758        2.11571267239040     
   4.85114659429827        3.58520071860444        5.92652337357880     
   5.02202254387942        3.50778419441626        1.99350887973238     
  0.971051154630150        3.44301552838350        6.15513860044751     
   1.51852598383774        7.79147761915454        3.92786694248489     
   5.31943576358565        7.54499942636186      -0.166370939194434     
   4.60636924938842        7.63530694581249        3.68891036688734     
  0.995945830746920        7.24538836412016       8.706393942794068E-002
   3.08630433106126        7.35341419908204        1.51755421031613     
   6.87016329484177        7.82011944472139        5.33889836188444     
   6.91714881578992        7.36656537256225        1.98686353027369     
   2.97975082668320        7.30458089966013        5.83353509033135     
   5.13018669703779        3.49022358919582        3.91731041067378     
   1.67350451433680        3.55587919252401       0.238219910768914     
   1.18286270933794        2.93520362135106        4.31904035988959     
   5.07768766838691        3.81360032114335       6.026242026646425E-002
   7.04239054247507        3.88729435700829        1.97211080578243     
   2.80649173512016        3.67720843289174        5.74977733433708     
   3.22382962026364        2.92386938311968        1.96844345159659     
   6.79945652038921        3.61768328119350        6.00397593478541     
   5.20868988896077        1.33463062019235        1.95201189341142     
  0.961505601119515        1.41176124395303        6.62358802936095     
   4.74054321932180        5.41955132677315        2.14009293140095     
  0.714446227820521        5.32727339391878        6.01893802954772     
   1.27060293496612        5.54648825285785        2.22948496437501     
   4.71988712015247        5.60978509379776        5.70404774371117     
   4.93644552248205        1.41010748652612        6.08537171059640     
   1.01010780900765        1.51064418500432        2.40424364063527     
==================================================
     Total energy (eV)
--------------------------------------------------
  -273.065884738629     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   2.30786559256276       -1.23048274733601       0.662008427573918     
 -0.789627637778161      -0.756719399896413       0.142033522301737     
  0.185153407342422      -0.137683707399211      -0.659113272316406     
  0.145734988260826       0.851533314722927       0.180700656159926     
  0.584187953694600      -0.366981195612762       -1.29887362030533     
  0.974294406669483        1.39162533093570       0.600590638818308     
  -1.12446171265263      -0.166463984065665       0.820626226534100     
  0.456847878237657        1.22520211894770       7.608485149558987E-002
   1.63216421135831       0.228688055127755      -5.547427343642256E-002
   1.22801341546603        3.87927183490050       0.406385982382511     
   1.27035374470595       -1.73157878375192       0.960533330638056     
 -0.140245692528804       5.233386065346692E-002 -7.367867982929094E-002
  -1.38550491553135       0.952915826546897       0.584172348500064     
  9.991686032896643E-003  -1.15131117376763      -0.326460947709893     
  0.207727110862492      -9.674470239130273E-002  0.266110240341840     
  0.549553155694837       -1.67841495926186      -0.569860273573132     
  -1.61680792692931      -0.896735619518550       -1.08082125566303     
 -0.233078386788813      -0.964125665589624      -0.367425912345362     
  0.151731242662067      -0.367228053023867       9.200132158022650E-002
 -0.635490739597057       0.136645847321569      -0.790063502284963     
 -0.780287037024845       0.791976386043766       0.103725210777748     
  0.706884372366594      -0.615915084826944       0.152526629916007     
 -0.546754783454092      -0.118779620900768       0.857640937908041     
  -1.34886659475131       5.642795437676574E-002   1.28154283417483     
 -0.272800546103634      -0.549272844294578       0.977527520488727     
  -1.88095876971264      -0.714767463239143      -3.785199697645983E-002
  -2.75985410610790        1.62623239867778       -1.70850069479554     
 -0.894585711069778      -0.318091921949702      -0.309269833974893     
  0.525120205547656      -0.138212683740103       0.227637084952256     
   2.58183750082302       0.150846073705459       0.611122200544635     
 -0.925294956581288       0.530824933740688       0.726771948724731     
  0.889135213700884       1.144282918248791E-003  2.886429300677864E-002
  0.246226004199153        2.37333037710478       0.293304988933605     
  0.708155753301448       0.101528921818892      -0.979050965528364     
 -9.413750588443421E-003  0.728261571300954      -0.191513010770006     
 -2.135348611321489E-002   1.06312924895349      -0.642109087607123     
 -9.869413164305926E-002  -2.18845291693693       0.131085494009719     
  0.689303141741984       -2.73310251747054       0.360817071458409     
 -0.657045066793008        1.94596532603196       0.263648251669014     
  6.755704947292315E-002  -1.16778184628829       -1.71649398327597     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   37.2983290661185        5.51465372614194        18.5800546787362     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -23.5251306986059        20.8763669447132        7.74972112061255     
**************************************************
     Configuration num.    718
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.661361803494056E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.83149696068746       0.325674598631262      -2.682942722643992E-002
 -8.058129448219773E-012   8.00225000904737      -0.376467035614569     
  2.291920369210239E-012  1.379121207035168E-013   7.79529195562712     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.91103984854279        1.65952645069726        4.05847043068312     
   6.89342134086681        1.80846153056268       0.119082618912374     
   2.88194671495345        5.59159716340349        4.05494737202961     
   6.90714949570709        5.50680462353055       0.158135276615793     
   6.71931040379485        5.57376839369761        4.16204834577576     
   2.87773007191461        5.37917219893457      -0.147157559170263     
   7.15150276352852        1.69190189864952        4.04447214341273     
   2.92671629976525        1.05308231639064       0.188217655575519     
  0.975249493312124        7.41309328410523        1.99382898517591     
   4.90254703325244        7.44529462923579        5.65282483002031     
   4.93325903182221        7.50185575122779        1.79623779407149     
  0.975802005807345        7.40225415152313        5.82992089945106     
   1.30075373873161        3.40279568860464        2.13554891218799     
   4.82465930358653        3.56271723206456        5.93894948379937     
   5.03001351098829        3.48023503935357        1.99720130095423     
  0.985580273586747        3.42268788065033        6.14088154114439     
   1.52137019835603        7.75810431085424        4.00354276915293     
   5.34762523886232        7.50381208840912      -0.141813125688208     
   4.61610594691055        7.62131729229445        3.76763854311821     
   1.01305681318426        7.28214350854086       0.133566083463860     
   3.07751823779902        7.32669449928699        1.54525810851556     
   6.90525860168999        7.75571888731752        5.34927422761342     
   6.93676217740913        7.39276740112092        1.92867218868622     
   2.97796549999869        7.31976618498213        5.87234310246025     
   5.12962258723716        3.49865954872063        3.94629884819839     
   1.65080624663282        3.55295985590577       0.197569012176886     
   1.17800590902483        2.98092687312990        4.34770523681583     
   5.11292642043846        3.84858542087666       0.117705372993763     
   7.04959498038372        3.91997646748054        1.96577832181545     
   2.80332497830325        3.69003304637875        5.82111329319979     
   3.15227525498754        2.85386518555475        1.93902610002797     
   6.81859098451738        3.59787825325143        5.99741517120862     
   5.27713896574757        1.35342071944601        1.97383584522414     
  0.933561714105423        1.40899496359224        6.56651727866660     
   4.76576967729530        5.42116001747414        2.15340203989571     
  0.734699615961584        5.28193552503238        6.00981126194157     
   1.29925170725837        5.49535581261767        2.26941000417964     
   4.75326026912339        5.60624464559808        5.73836950490918     
   4.95233503960502        1.42276776505935        6.12138345173356     
   1.01491377883384        1.48568082169073        2.35736669860606     
==================================================
     Total energy (eV)
--------------------------------------------------
  -272.951739695825     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   2.51654577870998       -1.41801251364939       0.503599359577699     
 -0.765174734663775      -0.708209589912218       0.288463961321299     
  0.499839969386290      -0.114410650834568      -0.698063419814357     
  6.187004972702078E-002  0.867915566378700       5.722874569189399E-002
  0.372080314439262      -0.697137154281147       -1.31647975932653     
   1.21842219222823        1.69232695724188       0.909521969617975     
  -1.19820899996519       8.604746752309467E-002  0.568604417634641     
  0.382295566512909        1.15382007655335       0.161604352321204     
   2.27740326634425      -0.215955293289617       0.734857151630010     
   1.37438993247892        3.59270102488017        1.39933937776789     
   1.30017104390637      -0.733331152663591       0.992654512987931     
 -0.273363075898453       0.129806147762606       0.895065745392617     
  -1.91856403240682       0.567260142362204      -7.379250616494071E-002
  0.839392934006412      -0.864778356935365       0.100073541605517     
 -0.252369182479056      -0.448850539651799       0.729161375920447     
 -0.409036444659647       -1.79683207901913       0.305125874848210     
  -1.53706629839114      -0.657715546506984       -2.11293412210931     
 -0.477691198372145      -0.757746660075564      -0.255707263874949     
  1.909336268457830E-002 -0.269565475593698       -1.35491631652658     
 -0.600103437845955      -0.138145819517180       -1.95554950218899     
 -0.553440506663092       0.928796412598490       0.153930954221157     
  0.446038593767014      -0.426478513510072       0.226618779467660     
 -0.733851637072742      -0.402565386945799        1.12504294843562     
  -1.28010114108952      -0.180343963032067        1.32130172303779     
 -0.498714997311310      -0.616571210504587       7.900683638953190E-002
  -2.03244375663773      -0.845924963409079       0.804571314903727     
  -2.46244835418473        1.20379092251796       -3.01658278316202     
 -0.994308880592717      -0.771120743261119      -0.628908919687771     
  0.769666726475233      -0.235148767107264       0.486327766287578     
   2.94326463458153       1.209113097192289E-002  6.302975034260040E-002
  0.523540294488264        1.03643351533139        1.04931350281506     
  0.527918110797267      -7.626641208503349E-003  0.146565756892624     
 -0.195296983866527        1.60495017142619       0.375051558091082     
  0.906782004504812      -0.245970502357461      -0.827511751002571     
 -0.127656575562356        1.07927636300182      -6.203181134174642E-002
 -4.155129833944464E-002   1.96623986144264      -0.627315544844151     
 -0.331330752902875       -1.14767810209344       2.651523048470474E-002
  0.588659514305995       -2.38187578256634       0.199561863099073     
 -0.612228147545848        1.39886601476253       0.250628701184495     
 -0.277851171700063       -1.24062273660023       -1.02500486819211     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   33.1258310857306       0.759101135893549        33.0459119633362     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -24.2701700554601        22.1232731505095        6.02431342915942     
**************************************************
     Configuration num.    719
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.661361803494056E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94532099314375      -7.650197904844072E-002 -8.613036041163917E-003
 -7.733446135631765E-012   7.82717237017981       0.258172975137361     
  2.317878091363071E-012  1.820927266169634E-013   7.95554672296678     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.16170920753181       0.917754201317625        4.35580815263705     
   6.90704105140532       0.885123437902408       0.334274659647233     
   3.14331054936418        4.94990889299234        4.57807553585973     
   6.92307653213673        5.03975150265213        8.08441700022601     
   7.18639360251901        4.89120836256151        4.29775236055930     
   3.26479845174997        5.13981491991555       0.901569131031918     
   6.81136722778022       0.891748395842123        4.28437437391177     
   3.04784245262232        1.71630427766094       0.470495395464677     
  0.961216769123862        6.92023563923634        2.50131152931396     
   4.97199702631622        6.87117904815425        6.70273463841738     
   4.99063256339200        7.08836979384158        2.64258375652800     
   1.03514980787900        6.99619349705070        6.53124180224671     
  0.713086725363085        3.03594090871001        2.30438444208631     
   4.94579333412457        3.04559230871485        6.43697578755966     
   4.84258776521871        3.20335142161514        2.45344142989624     
  0.987690503422596        3.05710023393753        6.34445483019582     
   1.23848233969069        6.80886203731198        4.61781291185867     
   5.00076796887174        6.77499175799717       0.754445355195013     
   4.92247049079564        7.21859595508524        4.73646837149723     
   1.11214559076781        7.20926760249521       0.600007743164795     
   3.01979290093491        7.17824436521825        2.48945495114788     
   7.10840069273620        6.95230395320764        6.24451400201560     
   6.93319168628858        7.04679182894836        2.31705780494547     
   3.00933856152298        6.59465779101214        6.52041390946703     
   5.02464790517415        3.01013259088812        4.44350345593097     
   1.01183666901436        3.22737182300028       0.282723008096094     
  0.837180394264902        2.93575395497270        4.29309307477167     
   4.85895923509503        3.57212780137387       0.390654544366265     
   6.77976577027346        3.30868394865989        2.08965043591752     
   3.00291471543815        3.43263712854964        6.32163202711452     
   2.55401847834862        2.82347192593366        2.61527941027896     
   6.99130916330742        2.86785429170463        6.59690282628148     
   4.95502362843825        1.16502705525764        2.19706624118531     
   1.34413425933359        1.16301004881755        6.42672443823385     
   4.92648577554146        5.07165897243262        2.95163379862087     
  0.671724806565102        5.01135819196131        6.05117404510207     
  0.842136315122486        4.97097036382300        2.13153846616235     
   5.28493055831444        5.03166302424206        6.27950928139929     
   4.61354868314176        1.25234913258047        6.78672292334436     
  0.434723560814491        1.26527414538533        2.40540438939118     
==================================================
     Total energy (eV)
--------------------------------------------------
  -272.770559987086     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.49358584898642       0.883737225159740       0.194300980324188     
  0.152707806166785       0.832719597138694      -0.283336887603151     
 -0.724988326543755       0.822089687149358       0.101965110657609     
   1.07959795212397      -0.768080246229154       0.963031468596727     
  -1.39323469287898       0.206401466799131      -0.399431370302388     
  -2.32483056336161        1.04087527010994      -0.890158370395058     
  0.761783847657178       0.987134648145849       0.110769047939532     
  -1.26756462512037       -1.78353167764925       0.238171711761238     
  0.550430764477327       0.942302955052821       0.450236232245638     
 -0.503456696340740        1.51863354356230       -1.13661271978553     
 -0.462956916342178       -2.00451060394025       0.459233252424802     
   1.90098710495979      -0.707875683969087       0.158321199276274     
  0.940598459593175        1.73011324847442       0.713669604062172     
  0.659634310896768        2.35819728419715      -0.981980961110406     
   1.40372734573540       -1.85422209399616      -9.823124808005394E-002
 -0.218878115168519       0.966603582396294       -1.13199518538888     
 -0.238759183107316        1.02888594879204       -2.45850053215227     
  0.553325479662776       7.084801528967720E-002  -2.19087027380092     
  0.252756570223369      -4.054148897582509E-002 -0.513259933285220     
 -0.587660310472015      -0.156817938005705      -0.578164811087762     
  -1.38483943513846      -0.193252440731042       0.536422102409508     
  -1.40025494547814        1.02944207065991        1.17338965429749     
  0.897165155343217       -1.05137822970979        1.23058078737648     
 -0.291811108879017       9.164674507573338E-002  0.692170537590177     
  0.139941449379768       -1.14077539208627       0.625970631580528     
  0.429656246977641      -0.144484824347648        1.06757220729521     
  -1.00844509969490       0.370139488485674       0.819594223570087     
 -0.163145379671251       -1.02333628111289       0.529737831510872     
  -1.17681699785960      -0.105903049440217       0.306294363708585     
 -0.446071584546916      -0.815704158264277       0.590758601119390     
   3.56224420102619       0.611193739163141      -0.430330084816995     
 -0.913146664495660      -0.807595942459345      -0.340336592636353     
  4.028735745551999E-002   1.29546947961935       1.309960521751915E-002
  2.789843210603757E-004 -0.696933080711648      -0.160042315519332     
 -0.332806791083180        1.24748484211987      -0.416181881790741     
   1.02829925488376      -0.767753913145863        2.01651915022220     
  0.811740651201427        1.79279815148438       0.764994249557582     
  0.115789606164303      -0.396399585641574      -0.459812762146814     
  0.871211033445808       -2.37717881661653      -0.764450677865131     
  0.180513227683210       -2.98641151179736      -0.519064336626924     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.29938726139160        28.2697468573198       -17.8369466295006     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.571956902061268       -19.8917351030905       -1.11549524580534     
**************************************************
     Configuration num.    720
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.642571989590852E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93992675690570      -0.100218633470454      -1.052079215786434E-002
 -7.719689128574329E-012   7.82165407059948       0.281881062103339     
  2.317630104352662E-012  1.784933722044534E-013   7.94980696275918     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.16475021511780       0.887219734887923        4.35992582913151     
   6.90001865360185       0.848824089057717       0.334570601331010     
   3.13812622132881        4.91811465073878        4.58179720158456     
   6.91729272451703        5.01312096590441        8.10207310640378     
   7.17548561960530        4.86486287631022        4.29668542732527     
   3.25503872898785        5.14574175100900       0.936391339980925     
   6.80653564544587       0.873824395762350        4.29127321273354     
   3.05595206171472        1.69917899336169       0.459481600711433     
  0.952196221119552        6.90146121101457        2.54119571032228     
   4.95336525076449        6.84874851326993        6.71520540320361     
   4.95943743617985        7.04370831089027        2.64591451097629     
   1.06101440420482        6.97653662064558        6.56668620326074     
  0.720418157678914        3.03677515237459        2.33210132564764     
   4.92511479981234        3.03472542291582        6.42429149104975     
   4.85464389270044        3.20267949390644        2.44388848836330     
  0.977715763910770        3.04669218408757        6.35238760582086     
   1.16962489946280        6.87653557861135        4.61453727559073     
   4.97485183597854        6.82172399259393       0.747527579979535     
   4.89152469681653        7.19855830959036        4.72707040700267     
   1.13491167620584        7.21886243340274       0.626480545786200     
   3.01467429712041        7.12517741121597        2.56205699378444     
   7.08971722129842        6.90102484954712        6.24317022704748     
   6.94853537101937        7.03471648079447        2.36665243234822     
   2.99776717914740        6.55209887649306        6.50364382791320     
   4.94541066343155        2.99228252094310        4.44108194445334     
  0.990099498930076        3.27206907167641       0.295038571524016     
  0.839943785422256        2.94259820928699        4.26971673871787     
   4.84251543750477        3.52359796234513       0.445379644164610     
   6.74665770030358        3.24431588563615        2.09230640004886     
   3.02382341937449        3.41431806184678        6.33752614639929     
   2.50228544448105        2.84256196897622        2.65256624984048     
   7.03650318130030        2.84266513492056        6.65256133752892     
   4.97369542804871        1.17340890253423        2.20821913386090     
   1.39363127760471        1.13598878529040        6.34648975963169     
   4.94087640675391        5.11478558324653        2.95376497969768     
  0.700434131081874        4.98362186859315        6.08873839510605     
  0.882854442830730        4.99073078309276        2.20774534792154     
   5.26625432302191        4.97958784268458        6.28587298321848     
   4.55113235872545        1.22278167120372        6.80300815983779     
  0.466353117961140        1.17686208902612        2.39078349702182     
==================================================
     Total energy (eV)
--------------------------------------------------
  -273.200170706550     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.63635734069709       0.987175466302377       8.546356621229396E-002
  0.136821302383339       0.840526764147438      -5.971156341649420E-002
 -0.815980144692292       0.949287363710458      -5.069100304710801E-003
  0.958445153284302      -0.705375875352776       0.830574578141812     
  -1.19729559885357       0.375802218979130      -0.111954270728085     
  -2.25662563663750       0.826800920123554       -1.03573948710858     
  0.797782644064471       0.743020594248724      -0.126852235202040     
  -1.65171329377420       -1.56589942379526       0.947424267255599     
  0.728096268227724        1.86727181287002       0.512538950654044     
 -0.308453341235313        1.37866286566236       -1.06659112451307     
  5.039187417937061E-002 -0.703285666253075       0.410296104343694     
  0.984331950278860      -0.743998500152023      -0.211009374526921     
 -0.228699213595653       0.302654255868252       3.759325457171443E-002
  0.872082700017174        1.70201280908675      -0.109620504636210     
  0.975371040086006       -1.81955844192327       0.245135246856223     
  0.571516285082464       0.618858232175345      -0.939063125338701     
 -9.026317011686104E-002  0.473451153003748       -2.20697527492553     
  0.560184466612189      -0.195222527379101       -1.88868062072538     
  0.538364420722843      -0.151071894542416      -0.291731536487078     
 -0.528522867091995      -0.202121607894980      -0.272835283484983     
 -0.730785070294487      -0.183829447459474       0.339123388775841     
  -1.00111376110818        1.01837914815054        1.44254318172812     
 -0.555034050395768       -1.23733890350451        1.03146217189358     
 -0.233026350825294       0.134848105476387       0.759584966572479     
  0.333234206651962       -1.05505230617322       0.181017624933253     
  0.730479290048715      -0.314167217838408        1.14493445691699     
  -1.40739451268725       0.378505965915420        1.47195917901860     
 -0.273393321508804      -0.627900766112703       5.029933125730281E-002
 -0.278463553740380       0.189129897622598       0.432814085317918     
 -0.945142961990531      -0.680334360320044       0.611730252485210     
   4.75912983153067       0.302212253191954      -0.676869570366381     
  -1.71179254814942      -0.876624788443784      -0.653616525784255     
 -0.135724447165033        1.05619268661157      -7.155825133578946E-003
 -0.328655714613995       4.163557222092450E-002  4.598667314749889E-002
 -0.178307966944806      -0.237788014566286      -0.378402877733451     
  0.845964798733346      -0.617475228883222        1.33824678228388     
  0.485915828614931       0.664707400889096       0.528579518922318     
  0.232913268388194      -0.463074558056833      -0.521153063395461     
   1.52433184293414       -1.73549368024140       -1.42970426231219     
  0.404087787277292      -0.718625362725366      -0.454228277505086     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   13.9091313465404        17.2769870909816       -15.2662358310144     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.81148319169250       -18.0630563309974       -3.04375235965884     
**************************************************
     Configuration num.    721
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.642571989590852E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93463184999894      -0.122071043985540      -1.357357424235360E-002
 -7.702698684080061E-012   7.81359783278235       0.306372607949609     
  2.318113208858660E-012  1.856401560333000E-013   7.94320778032554     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.16246560540976       0.860769376476332        4.36525254932647     
   6.89507529337977       0.819498623573822       0.334037270359633     
   3.13004140859877        4.88805834198723        4.58432352646570     
   6.91156542049373        4.98408602215321        8.11882364710448     
   7.16122674812530        4.84112657183687        4.29232853377664     
   3.23824811776632        5.15533659712662       0.966439229013991     
   6.80377760838633       0.856824344935502        4.29710635236860     
   3.05780364304684        1.67619514877153       0.449166920311752     
  0.944884264873127        6.88326233108977        2.58076045453702     
   4.93410529065116        6.82961406347957        6.72353422155550     
   4.92943171938852        6.99809176130352        2.64982034443827     
   1.09032802366501        6.95395008906471        6.60295030479726     
  0.725519247401994        3.03659334106395        2.36232015822170     
   4.90661686984274        3.02999501659121        6.41069569948400     
   4.86865908679597        3.19877041053668        2.43533196769299     
  0.967051590069240        3.03383423572400        6.35793743547573     
   1.10008292496331        6.94468312472762        4.59241099169537     
   4.95495389043514        6.86247883283047       0.714311765374514     
   4.86589931765934        7.17376754414015        4.70680623112542     
   1.14978541156977        7.21711107250124       0.649041766621804     
   2.99575221250448        7.06631065939507        2.63868156343780     
   7.04860077214979        6.86361030667587        6.25921238783390     
   6.96413948645619        7.00421816116850        2.42939535040453     
   2.98842917733973        6.51295092363819        6.49745974322525     
   4.87344074033957        2.95961343475737        4.43989612126494     
  0.979638042157828        3.31317090452087       0.322676081245233     
  0.818582994465789        2.95584154426471        4.26848346548443     
   4.81958195389968        3.46538685134952       0.501865204540572     
   6.71408598550833        3.18573750219758        2.09937778035357     
   3.03308869513682        3.38805635078050        6.36247298988727     
   2.52360866289807        2.86774969502053        2.67373375253575     
   7.05287331621365        2.80311350472418        6.70165730033537     
   4.99545319119353        1.19828554500030        2.21422033420544     
   1.44152846106520        1.11197010789087        6.26620406535367     
   4.95191901733420        5.15873406033086        2.94667644797694     
  0.738451491814623        4.94428146108144        6.14594741137976     
  0.930784857377043        5.01857069121692        2.29439562620914     
   5.25363640395881        4.92257693055413        6.28337525059357     
   4.51369201544714        1.16461689513463        6.79564502359294     
  0.502651403780056        1.07473700205331        2.36831968552591     
==================================================
     Total energy (eV)
--------------------------------------------------
  -273.395179713232     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.68031792546545        1.19873291981236       4.917879006511488E-004
  0.120886286052249       0.776699797049567       8.894098820272882E-002
 -0.844127472722864       0.880627930083952      -7.576985093484372E-002
  0.848839872497186      -0.653107863393446       0.640322487242811     
 -0.931680638266664       0.536143292238979       0.311008000270102     
  -2.15954444642911       0.528479434108514       -1.19573507790177     
  0.792050548400013       0.468152340289699      -0.290759331273121     
  -1.86171683934883       -1.40676379347850        1.23523292679625     
  0.934094036387724        2.74899897806216       0.525975729726585     
 -0.128863225649755        1.21343689464332       -1.88776095314916     
  0.839186545671263        1.29578078792769       0.243819371053513     
  1.326682404189150E-002 -0.530066606643109      -0.810574993447327     
 -4.057513644681032E-002 -0.637546657055329      -0.594816222873190     
   1.10103873308340       0.604365666608462       0.506822739794175     
 -4.174499923428239E-002  -1.84702964128583        1.10987224441457     
   1.10506069365922       0.293305298792708      -0.485418188418298     
 -6.108372713495139E-002 -1.507170274118136E-002  -1.10637795033406     
  0.560560999676820      -0.426059185674095      -0.260205240127104     
  0.722754351575704      -0.369014316046564      -0.352215982918198     
 -0.434245103030859      -0.280173281852278      -0.429905125746984     
 -0.782835636653290      -0.153358731404467       0.122710010347987     
 -0.397897993588592       0.894677942117974        1.63636603419796     
  -1.32488246347784       -1.44457605467915       0.581473024057105     
 -0.123750599347105       8.052089572007914E-002  0.787934731578658     
  0.486143114246013      -0.903159298943876      -6.545021088026502E-002
  0.846851672530287      -0.495246202160625        1.07481588400775     
  -1.47305391357327       0.214506056849960        1.71144314295410     
 -0.343363700015288      -9.383388217150013E-002 -0.813234909904218     
   1.12201331270475       0.377010147058575       0.463314125545275     
  -1.21670553238586      -0.489743337044790       0.548833667200476     
   4.14950942945944       0.288835389656358      -0.776458434310290     
  -2.16567500717240      -0.854682744415086      -0.896822012473342     
 -0.327308860365898       4.272058020875411E-002  4.349572353384144E-002
 -0.631647244429365       0.259199787445771       0.293616824597702     
 -8.691656402395223E-002  -1.77868119560675      -0.302966605296627     
  0.457066050053006       1.633256530524583E-002  0.640983116289805     
  0.241524444811372      -0.779835088900120       0.223774190852178     
  0.248011801956772      -7.335229100449278E-002 -0.423533463523551     
   1.89148048030306       -1.02110005592189       -1.77003826855998     
  0.581150892911955        1.53505800496192      -0.248360977534998     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   19.0803143740768        13.5480901975858       -7.92111364131858     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.74371129687925       -20.0135064470183       -4.90668664039571     
**************************************************
     Configuration num.    722
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.642571989590852E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.87870490362345       0.358967550054411      -5.121834721223345E-002
 -7.767208199887667E-012   7.94640428448744       6.440310232667923E-002
  2.152488975974029E-012  2.072518504164690E-013   8.21629220500553     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.61425802414191        1.66185958732909        4.23986629369253     
   6.52273508573359        1.46937378300751       0.406770116523573     
   2.81227603872260        5.26512329157577        4.31450765264404     
   6.53393355208181        5.15467949248453       6.618243401395726E-002
   6.84361618670513        5.51126312091630        4.39495889306584     
   2.61392868802967        5.47154925287218       0.411596149759389     
   6.42614506430711        1.37437310150265        4.52472907684867     
   2.35341800795742        1.72966449617833       0.573633200296807     
  0.830842183551897        7.28645720529089        2.47992310759648     
   4.55941619953908        7.30859162271594        6.40706100404938     
   4.66126126021580        7.35137171425371        2.23655526662624     
  0.590792193520568        7.32978540740647        6.45353443897861     
  0.802750992299257        3.40058421155210        2.47054590044958     
   4.65389776084193        3.34538821527485        6.45646645136252     
   4.66770400191856        3.39628802040700        2.40605284213950     
  0.802235015071817        3.29893943284451        6.53422931557374     
  0.544083377574401        7.12205594067377        4.43200834920849     
   4.73337355326622        7.26155509244775       0.229704185646948     
   4.67224630294837        7.48371098920912        4.38137949770725     
  0.892201332112651        7.70006985225220       0.589491598102359     
   2.73477408589256        7.76444441300831        2.39127718007858     
   6.49141614617626        7.00360412346460        6.35885206270019     
   6.68728047363414        7.37154894268891        2.47029458379486     
   2.44533500954475        7.39231020262167        6.31697572165256     
   4.56813784149450        3.54441838459033        4.43857833874839     
  0.844226536480774        3.80477482570625       0.334898681708580     
   1.18282480380222        3.49809517867927        4.53099750577173     
   4.78213807122337        3.35001706082822       0.316304747754118     
   6.58105920950630        3.60865746923643        2.39424302654158     
   2.69701854508996        2.98891167404542        6.64756086174788     
   2.84094839762999        3.15200063011477        2.40167024292712     
   6.66363710937183        3.71478997467471        6.17678143815636     
   4.72117542676972        1.49668127321427        2.54460359687799     
  0.311200057575408        1.28283990340426        6.89517429015602     
   4.13608741630947        5.37801317128138        2.17640208574504     
  0.733375269065811        5.46008559332505        6.48147619138250     
  0.928498805857852        5.33325726512107        2.31190781109830     
   4.29142408069851        5.41145948163651        6.48845962117526     
   4.86292789338988        1.30697151032202        6.39658809346124     
  0.769208968016904        1.36485221252172        2.97094784395085     
==================================================
     Total energy (eV)
--------------------------------------------------
  -272.893728011048     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.73027548164549       -1.98021317541343        1.69819199548841     
 -0.366838453568822      -0.580914960776344       0.170165434227890     
 -0.233850048372538        1.19832651288967       0.579574096555972     
 -0.299614925247311        1.29750029381546       0.258874098327058     
 -0.191398623002795       3.275619811509541E-002 -9.544534687852525E-002
 -0.158306451699230       0.462269764048940       -1.25084164771187     
  0.484385624535434       0.139848474959189      -0.782673803518026     
  0.704545626203309       -1.27136264302948      -0.991582014357117     
  -1.15494539390772       0.988144318817902       1.858306768158808E-002
 -0.180827253424264       0.695280653259828      -5.361101970170699E-002
  0.155050198305752       0.576885681629399        1.63143891792757     
  0.151129014376631      -0.215779695895037       0.183843145933376     
 -0.929809086859631      -0.941694135182489       8.028565927908524E-002
 -0.359960431360502       0.357665194817935      -0.141864646020374     
   1.67581025995319        1.01531590694210      -0.444765374136360     
  -1.11824582124779       0.389710419282247      -0.191965171403599     
  8.711553543708031E-002  0.223590508665266        1.01772430682133     
 -0.114751238926258       0.221906935241898       2.796744594255168E-002
 -0.208591801418768      -0.622740787681604       0.460970123208402     
 -0.636358165028630      -0.973321396868039      -0.137451417954209     
  0.953963066412654      -0.659890456620720       1.426659925285891E-003
 -0.715299709850442       0.774987743963106       0.401183321427298     
  -1.27055408108430      -0.114409347191004      -0.829228181651520     
   2.60421101823117       0.976473670269547       9.090218687991207E-002
  0.141741035453771      -0.219590524889937      -0.145948152793696     
 -0.472047662037360       -1.73804843274802       1.948790406749230E-002
  -1.30019409981752       0.474657560294149      -0.182638643401728     
  7.150703041541329E-002 -0.223862847585514      -0.161561474694132     
   1.22512072557076       0.617276901106854       3.807996204450069E-003
  0.227881983009442       0.143095622277485      -5.090697637620290E-002
  -2.82921024766832       0.857119465407186      -0.342963599356482     
  0.232592971622155       9.385663144734259E-002  0.559653108044092     
  0.944371537410721      -0.835304216613408      -0.305526551736936     
  0.504110618647943       0.646878076142910       -1.22484100430590     
   1.37525317508524       0.332732307003761       0.728637548895566     
  0.445524764782938       -2.13416367045678       0.407521607634533     
  0.230752583464529       0.432106543388879       0.343981224425415     
 -7.048862900749492E-002 -0.987698761530347       2.548377998173238E-002
  0.137242672372119       0.403192629482730       0.349839278219403     
  -1.46744797509570       0.148435319822911       -1.72785412190736     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -36.3013976749550       -46.8025470724773       -84.9963750237206     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -18.9810662631296       -7.32420149528475        11.6660197108741     
**************************************************
     Configuration num.    723
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.642571989590852E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.87599200678975       0.355786511249751      -5.014413380670218E-002
 -7.763162958757012E-012   7.94847637574928       8.594041228063574E-002
  2.149168295124978E-012  2.072205097040146E-013   8.20404428216604     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.59996616375477        1.65941774560910        4.24087060719033     
   6.51714806477661        1.47308686297544       0.387745231575637     
   2.79958528670502        5.28573411663135        4.32962567489406     
   6.52633861967939        5.16731324878885       6.647350016369949E-002
   6.83001504839603        5.50475218174716        4.39021350112597     
   2.61240563398080        5.48379974384135       0.403672922476109     
   6.42136518275260        1.38183033895347        4.55218137501680     
   2.35511945518165        1.74791369983347       0.545539822060361     
  0.806688947616445        7.28650744661679        2.50609390893114     
   4.54132230972104        7.31416468605170        6.42068798798585     
   4.66649264612247        7.35458655514233        2.23982232967460     
  0.581403435660747        7.35001162013087        6.43686100907040     
  0.805107761308820        3.41408032661871        2.46944101406283     
   4.64296677036496        3.34864405730269        6.47593251190385     
   4.67266291770951        3.38757271121617        2.41476287955559     
  0.787648902091335        3.31042668398182        6.52541624305335     
  0.554412436962811        7.14238566700575        4.44496231430408     
   4.76812726172976        7.28400569198118       0.301432121038517     
   4.64474801470066        7.40034963530173        4.37966398507447     
  0.840908441852358        7.71500378534094       0.607537018797797     
   2.73066198203176        7.78758799149174        2.41552850745158     
   6.47498315006455        7.01503213780033        6.38199645613723     
   6.58697145499699        7.33931686074742        2.50959237264313     
   2.50422109242201        7.33382476965127        6.37552361092117     
   4.56622926154761        3.55651896833146        4.41844291592870     
  0.825527508634340        3.79049451279182       0.338608682751047     
   1.22419397780553        3.55551244000557        4.58085823090816     
   4.79175317637184        3.31320824467505       0.370431162853533     
   6.59985649226490        3.58109425437473        2.36296431516894     
   2.73697411832980        3.00632337757167        6.60269690143020     
   2.88223492234510        3.11953928306974        2.40725676982505     
   6.61771815517613        3.71805846640228        6.19534137349646     
   4.74221294462622        1.47897286398996        2.54477672546064     
  0.302932732689005        1.31677746854819        6.82363254873608     
   4.14387691342814        5.42688579766262        2.19775299069706     
  0.812064480887278        5.43630131280951        6.46580556553024     
  0.977124117841005        5.30033920736577        2.37117573932984     
   4.26901028427741        5.41252606138674        6.50831312287784     
   4.89957663188725        1.28864390044635        6.36883569564535     
  0.768321046828772        1.35476917707989        3.01210722772960     
==================================================
     Total energy (eV)
--------------------------------------------------
  -272.923024845259     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.94668642277367       -1.86069615711845        1.79911449817992     
 -0.375692713993225      -0.570994739232035       0.209780291940179     
  0.102922157312556        1.31758034910942       0.606972084067853     
 -0.345920262747063        1.19182724107426       0.313680865894686     
 -0.272930384218975       5.909489629427246E-002  4.340332738891279E-002
 -0.197950858443107       0.477166533077885       -1.10483494826137     
  0.422484555732369       0.112498752490681       -1.11865531332424     
  0.642078757602377       -1.36999270341028      -0.835808540008484     
 -0.569870881598443        1.10757485098372      -0.281793041107108     
 -8.845075260977413E-002  0.371144838273615      -0.368919974633069     
 -0.543065154155345       0.710837767540071        2.28008559811602     
  0.859621547405844       -1.02041122873915       0.694657650514696     
 -0.822698023194106       -1.50515853673646       0.494578625493690     
 -0.328613142809851       0.394924749003127      -0.453412570573062     
   2.29524190236306       0.961885723599100      -0.390499440429365     
 -0.720835710060815       0.532509351745203      -0.107665235432639     
 -9.030988387036207E-002  0.107868725288322       0.944670280466150     
 -0.166951480804179       0.206717344048273       -1.06260666645997     
 -0.135185392567260      -0.404560318964764        1.15738239493032     
 -0.547273580351856      -0.883707317872296      -8.057321651177769E-002
  0.397249328500959      -0.682255234961802      -0.147860951467280     
 -5.199741070177428E-002  0.637377143630476       0.263009325485664     
  9.809923260727252E-002 -0.200283154693366      -0.734421638058998     
   1.43994759185948        1.24701234723637       0.223418499735732     
  0.266982482034483      -0.173167641706374       8.021722318336130E-002
 -0.376646850608451       -1.50373791988193       0.126612511291406     
  -1.54861418384582      -0.242956366336812      -0.756589944357088     
 -4.272543665643182E-002 -6.914298169282590E-002 -0.539059561422126     
   1.11123236943293       0.757170064312748       8.718333106084995E-002
 -0.271798123775471      -1.993558528496553E-002  0.247384663610980     
  -3.62880287200455       0.971367250916198      -0.429688423281951     
  0.451828420592718       0.127439546050129       0.434846243146476     
  0.976324690229250      -0.440064417294861      -0.216827922610917     
  0.577494984128828       0.152444401385055       -1.27250438349152     
   1.24041546727174      -0.444993253377925       0.502617301750509     
 -3.615100993344379E-002  -1.14457378321722       0.449114118504167     
  6.930465477501629E-002   1.23020715437653       0.126184902704102     
  0.161799405555702       -1.11589245312779       0.235081711707112     
 -0.169294121108046       0.658282999102954       0.568160520806323     
  -1.72714893771319       0.324600124840542       -1.98688858997733     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -31.2861562737140       -54.8676904200706       -74.8682101251949     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -18.3782629456023       -10.1455886469340        11.6150410178599     
**************************************************
     Configuration num.    724
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.642571989590852E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.87202016320723       0.350212215800573      -5.195068459209960E-002
 -7.704347611068805E-012   7.94725941748034       0.107539394059121     
  2.135208618255845E-012  2.125105724841069E-013   8.19046925069026     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.59087540154050        1.65283224735393        4.24591900759879     
   6.50812069297370        1.47181532005145       0.365508553034097     
   2.78495290501549        5.30797411595598        4.34677555537394     
   6.51669546973063        5.18032435520075       6.440935578672659E-002
   6.81457514454165        5.49483444414696        4.38245021441592     
   2.61087981166353        5.49419750869242       0.392000349658731     
   6.41746565735159        1.38635357715936        4.57386159649805     
   2.35885639053801        1.76284642426431       0.515404820076834     
  0.780726872984800        7.28612207415977        2.53290320284899     
   4.52089290380627        7.31791049613986        6.43170735009306     
   4.66780341066613        7.35480848510129        2.24606016869959     
  0.575182322595537        7.36541371083419        6.42152769712314     
  0.802570433559500        3.42380116086872        2.46979405568132     
   4.63199985788338        3.35128954692127        6.49094311310613     
   4.68132836570081        3.37996130503316        2.42012725406654     
  0.771172611520416        3.32159054452622        6.51538030418903     
  0.560752301856291        7.15044956427975        4.46657004260375     
   4.80445400544421        7.30648755534537       0.371821786590590     
   4.61462602360481        7.30285201568464        4.38383927182875     
  0.782899932367073        7.71278163338815       0.615533824162209     
   2.73130081211752        7.79300890163182        2.43710579805361     
   6.46433150758596        7.03216458050893        6.40621062762817     
   6.48865143620166        7.30125705564394        2.53625696774172     
   2.57486037789899        7.29496069231692        6.44184814863656     
   4.56615497273595        3.56042546607209        4.40059287345915     
  0.804792980318063        3.75049215454577       0.343794340955293     
   1.23395490565699        3.60567359329339        4.62188159811391     
   4.79775109743766        3.27246509833187       0.415047944260411     
   6.63324085993323        3.55865766215282        2.33075557216788     
   2.77263332710872        3.02195916589687        6.55721894943255     
   2.87062758650557        3.09696992650518        2.40452485556264     
   6.57463992606686        3.71764453899235        6.21794003714228     
   4.77778570208793        1.44712004495169        2.53840846659127     
  0.302622041341641        1.35737717348300        6.74078567640027     
   4.17029369369970        5.46740761404821        2.22420550670822     
  0.891931245727033        5.38997646377426        6.45287969523263     
   1.03022725879106        5.27941542261537        2.43102540066987     
   4.24561010347791        5.39312318501042        6.53002563536494     
   4.93707120859402        1.27975090712507        6.34502371273247     
  0.739424095421905        1.34919584059461        3.02325451268915     
==================================================
     Total energy (eV)
--------------------------------------------------
  -272.882827225341     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.74649658465187       -1.60491836608964        1.57217619856032     
 -0.270394825284777      -0.508571723792795       0.227342062887517     
  0.408956764257857        1.27773875183339       0.583039132928760     
 -0.268586394742360        1.02434333336321       0.387518216614658     
 -0.359241647020152       1.967644150682047E-002  0.182064847512377     
 -0.294936483894484       0.381732694974615      -0.839507396866252     
  0.526509958558918       0.165875967091514       -1.48719669864627     
  0.590477481810047       -1.47627812505267      -0.642413028765651     
 -6.124160404192661E-002   1.22875265130800      -0.555420661397918     
  0.446474651846331      -7.911183352467793E-002 -0.725860828393772     
  -1.72645469790409        1.01935192461450        2.89269490681240     
   1.31485309456988       -1.53380872392526        1.38139300353039     
 -0.935443421615926       -1.77502095318452       0.908328375992848     
 -1.906411454336577E-002  0.469563692417117      -0.771129486578802     
   1.87470108823481       0.632391666848886      -0.232143034032798     
 -0.298769762014978       0.450756753114200      -1.636131946688205E-002
 -0.195450855037698       7.332786605881437E-003  0.627723636169631     
 -0.214393346244839       0.250266927677076       -2.24100908344601     
 -0.113631570850979      -0.236666880051780        1.72002437439934     
 -0.374721690261137      -0.794199881249455      -5.242027973980098E-002
 -0.303431137763865      -0.597848416489405      -0.222997716608859     
  0.488794754297234       0.537442979817718       0.130650349557137     
   2.05458335857759      -0.304220374639959      -0.417880042324692     
  6.807085050151045E-002   1.45014216456311       0.311650386604013     
  0.324475770283529      -0.160660946308468       0.305114459096401     
 -0.248493903387087       -1.17303574053296       0.376691722470276     
  -1.63355900471364      -0.895680655080861       -1.49252618252475     
 -0.188413647268905       0.107969467450174       -1.01072624941830     
  0.512831614954945       0.877096507298596       0.177705570668934     
 -0.671793667630510      -0.216456679654226       0.512991546388346     
  -2.68935778873414        1.03360081922739      -0.430732021734573     
  0.313051414664933       0.159361316042385       0.343423680092837     
  0.794985821261668       0.139866314215258      -0.106539962324550     
  0.586425047677883      -0.475515233486317       -1.23898024664634     
  0.940076324204158       -1.23847677337313       0.218232170883423     
 -0.308984947769613       6.174505093358978E-003  0.510713910623001     
 -0.118765719045682        1.57727737613651      -0.179974966603742     
  0.401240854463115       -1.03808052416845       0.424530486442273     
 -0.547468659563196       0.814833593460709       0.806407405826920     
  -1.55290569879435       0.469613751856813       -1.93504311942276     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -22.6277665637499       -58.6904039012849       -60.6148843568315     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -19.8391334084206       -12.2323267767267        11.0997199790024     
**************************************************
     Configuration num.    725
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.694361581183999E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93579582565540      -0.219308951344680      -5.562291896116580E-002
 -7.541407255834658E-012   7.88099734515282      -5.419879688936992E-002
  2.095478070183881E-012  3.662029291704020E-013   7.76996852973234     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.75716802418079        1.18482955012681        4.23570681611751     
   6.62417363174771        1.41120048554490       6.163796285447967E-002
   2.27462637212419        5.12510047318316        4.13203490466301     
   6.50101927777954        5.38334540530526       0.349604687940172     
   6.34815053082342        5.26768339510063        4.10917455077976     
   2.46434877856287        5.33710149578306       0.238960879660174     
   6.53475964008751        1.32060931102721        3.70546442542573     
   2.72264042277507        1.10198136241210       0.265058034466822     
  0.529590859717637        7.23324876178857        2.22895735664757     
   4.45703177770235        7.23698504391484        5.89084120000446     
   4.51454724492967        7.26213871077089        2.03452355641124     
  0.461877062731549        7.33542252076553        5.94009899708881     
  0.453074949847520        3.30886176037415        2.08395761499251     
   4.49670271555350        3.35149080041560        5.96722257343438     
   4.24972174455261        3.35454086822937        1.99369750150321     
  0.654458912711819        3.37584470926384        6.01441894552434     
  0.608572189681123        7.70957563591530        4.14257693855235     
   4.56156035058284        7.04956320494699       0.136239668503239     
   4.66915962555165        7.33038295647498        3.94638498237853     
  0.747775865953671        7.06515194768462      -2.303792234696827E-002
   2.61407675812459        7.33768239972996        2.25929869997532     
   6.44390566767154        7.52262529096540        5.99365842728448     
   6.63986362439721        7.07488912999697        2.29885450849886     
   2.48342663135882        7.05445046847221        5.87761698600919     
   4.76088422157964        3.00107950917044        3.96570633206607     
  0.705794286145808        3.42133257232675       0.133630791574963     
  0.118672186290849        3.24727019628412        4.00411440040251     
   3.89174682616118        3.55574477628964      -5.081023675611410E-002
   6.50376770728083        3.23089442759407        1.57174177934570     
   2.51921223116597        3.38792910760344        5.27603712044388     
   2.22616954306576        2.88077049541335        2.41669882085333     
   6.61042998499262        3.22843131901794        6.22605794823610     
   4.54170592548574        1.38775946869223        1.74662926361900     
  0.926060171352133        1.46645953890824        5.86338133793935     
   4.39483926702807        5.29092336144023        2.13938252068572     
  0.394211313444756        5.40654345267717        5.52826779019375     
  0.701817182425874        5.22328451911591        2.49756974603880     
   4.98053255031087        5.28570269531550        6.13298780903225     
   4.21772572023312        1.42011376065214        6.26888958544806     
  0.291020094121321        1.24932430498528        1.75267928755091     
==================================================
     Total energy (eV)
--------------------------------------------------
  -273.529521783763     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.613991698489474       0.478680600125051      -0.601990182538894     
  -1.05081832216421      -0.689192027568214       -1.05973757016089     
   1.32529227782070        2.85759688117160       -1.68903342941600     
 -0.125704221805563      -0.608227331307206       -1.02898215795709     
  0.237606324699368      -0.720137711270165      -0.227629208342051     
 -0.250157643168049       0.714164204739325      -8.801892159235014E-003
 -0.478435922393669      -0.635119939277766       0.886202535349185     
  -1.86142057561927       0.485788952660630      -0.198137784254785     
   2.82628887627330        1.13170194767107       -1.47827823088344     
   1.39146740172352       0.239096535279233        1.81564933127506     
  0.266212026655055       5.336189299294688E-002  0.641338864300984     
  0.423801470989032       0.622276993123450      -0.236401068436524     
 -0.248056533757664      -0.336013610567016       0.411498760094969     
  0.527189719252342      -0.392942002907807       -1.43768050463175     
   1.49044311505439       -1.71883796427496       0.405965188366047     
  -1.72489205454874      -0.363642458330302       -2.86572762104035     
 -0.449554955560379      -0.385802917606385       -2.61527331973692     
 -0.438215240785354       9.849764627320315E-002 -0.381127090212241     
 -0.260045971327628       0.210545832002367       0.463416853987896     
 -0.763586388459200      -0.376449132295720        3.03839770044560     
  -1.22338406076435      -3.449836607549553E-002 -0.659393855251622     
 -0.133188911327937      -2.073669697584492E-002 -0.232797592161588     
  -2.74414527214112      -0.799284411230811      -0.568616473398377     
   1.43384927735241      -0.545598848768167      -3.263662740779407E-003
 -2.104253538444918E-002   1.01308382161052       0.159997858732119     
   1.08674251050664       0.625197894443468        1.00029796994255     
  0.233298659920544       0.326942430208869      -5.919740089785238E-002
  0.197178002299590      -0.841931199958421        1.90366652355447     
  -1.48903756657849        1.04214386145428       0.978552392716175     
  0.912400781066026       -1.40223205509291        3.02487360503102     
   2.84475877964993       0.727401325569165      -0.329863383816462     
  -1.10834153285186      -0.242007354446600       5.575038142589415E-002
  0.603903083753145      -8.533918447709767E-002  0.528835450092001     
 -0.367757973081046       0.433676861940512        1.94237549986009     
  4.134588638088222E-002 -0.617474457007019       0.318102118304200     
 -0.114144444348251      -0.794532490781074        1.18375991562365     
 -0.788300082446150       0.579193105154088       -1.70153511295648     
 -0.886090810254498       0.254711526220606       -1.28241309890566     
  0.645681242461525       -1.23373527614221      -0.810755313634055     
  0.654241011395356       0.949157557609273       0.714738820471940     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   9.96800006526387        25.2010169998467        53.7239928180462     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   15.6720752679700       -7.89477696105372        2.44979288406536     
**************************************************
     Configuration num.    726
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.694361581183999E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.14499402257750      -0.134514943577543       3.207298223752953E-002
 -7.096884842130112E-012   7.79115453350952       0.226584468909589     
  2.113809450082552E-012  2.946680076791187E-013   7.86190037678671     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.71943524231210        1.83727387252008        4.20446619461616     
   5.82765232420004        1.63294817887252        7.77496450016741     
   1.72830795324364        5.78903046587402        4.38280698280640     
   5.77948162726091        5.51309204278847        8.01916701103735     
   5.72220301152338        5.75322978424093        4.26879235265032     
   1.82261711699499        5.45798005579918        8.02361041384433     
   5.75391547702591        1.79464051447227        4.07907951625435     
   1.90349595444574        1.62670709282134        7.79210097155445     
   7.98278624119616        7.56484852563918        2.22255312576295     
   3.80462777848588        7.56141248895948        6.14128168910379     
   3.94319633341822        7.64200348388682        2.15500629042954     
   7.82054117293343        7.50927618272038        6.12889418016396     
   7.78246684021881        3.44996955039692        2.15603972642247     
   3.79956417846971        3.71481459840901        6.04263868613325     
   3.69760062489674        3.71379134281560        2.04626255719149     
   7.90516116536338        3.71105533007470        6.13694073100141     
   7.85783233453488        7.09666986993798        4.23013403840686     
   3.88245105419814      -5.503076939489623E-002   7.78489017804811     
   3.91260975207500        7.70448901296206        4.15042989294033     
   7.98764281467018       5.008572451838017E-002   7.81973471046940     
   1.95040408711593        7.31618810178933        2.36181528729425     
   5.79956956118156        7.46089342827770        6.09669065216124     
   6.16220068211615       0.199797838087115        1.79158534755197     
   1.72763266160731        7.63505581554631        6.10652224122229     
   3.61275179282403        3.70756259180773        4.03006162489103     
  1.799690670944704E-002   3.47740342928171       0.146200625632510     
   7.68416986120371        3.88948067762765        4.18474428829763     
   3.44629791498317        3.68242036218749        7.96255786591338     
   5.80109853428360        3.42227683586426        2.17970254978229     
   1.88206089855923        3.59589452301835        6.15153853971609     
   1.76148343875046        4.28839801070623        2.08560165261837     
   5.76361925942025        3.83781670841160        6.45329611058451     
   3.39368259851978        1.76567100524107        1.93584260804626     
   7.51586082202869        1.84094147848091        5.84765533956148     
   4.38894368590718        5.65440987716258        2.13336831448849     
   7.87139847870624        5.53365693230421        6.48688876042504     
   7.27171668067694        5.75464698450639        1.78075876215939     
   3.55569529972918        5.52507973602126        6.22507866023996     
   3.64274781980010        1.69131300171802        5.82284328691575     
  0.222614573200001        1.80130927614874        2.33204943915163     
==================================================
     Total energy (eV)
--------------------------------------------------
  -273.901302140046     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.718039055192119       2.937257205692476E-002 -0.228876698844607     
  0.241911399242180       0.353776365412076      -2.645218948935264E-002
  0.256501915279018      -0.635018131573063       -1.09734997981995     
 -0.585752996370146       0.967691158517043       3.562022817937786E-002
  0.356225844764538      -0.809215233918324      -0.934373800763976     
 -0.834264462249904        1.35031208113016      -0.218207588790735     
 -0.358426530827166      -7.775379026366472E-002 -0.208747085370256     
 -0.389805724160755       0.325723908596620       0.386863168784787     
  2.106878172745756E-002  -1.90290398352854      -0.903847172454636     
 -0.908123766238322      -0.264304158286953       -1.09905468712823     
  -1.06381829247953      -0.769775371118207       0.571188725699197     
  0.373579186011625       0.229407815334143        1.61562913834019     
  0.645174041893182        3.74362004853744      -0.509700355149424     
  7.726943576660208E-002  -2.16630053472351      -0.636770599991756     
  0.455183477983682       0.287753020002122       0.987486889663790     
 -0.588192164127035       -1.57085907979164      -0.210719594015377     
 -0.189156406364253       0.658288239856724      -0.912571093707484     
  3.489347100741861E-002 -0.515698854252018        1.25197108882417     
  0.322962267441938      -0.634689730894692       3.022525304754213E-002
  0.128628054970960       0.265402323399964       0.597044364440153     
 -0.723591152332999      -2.472533155215497E-002 -0.575547687903527     
  0.452948425208723      -1.826615619465515E-002  0.137941520244610     
  -2.31759454046602       0.721417088315383        1.13682585945165     
  0.144183499744392       0.246086401464866      -0.167827543841712     
  0.783352965140253       0.153738478388758       0.374023479610174     
 -0.707453712572614      -0.260087445613713        1.10231087462066     
  6.750258509970809E-002 -1.458098135643633E-002 -0.925710298292213     
   1.34035341994775      -0.307172349837774       0.832580606370555     
  0.525041211798555      -0.788159250440623      -0.574123561668322     
  -2.88976129508730      -0.101855126929057       -1.03077236731506     
 -0.591555956384932       -1.33971990379554        1.55543602558478     
  0.477078487075038      -0.943617808054023       -1.30696810812677     
  0.535771271863319       0.234954627861083       0.366032251100590     
  0.583944165532932       -1.80209295544375      -0.685112247270589     
  -1.14990266314494       0.595900863196858       6.910931768363161E-002
  0.520020266557123        1.95136364383523      -0.262107609255609     
   2.52965781293841      -0.762868085945168        1.73194542565781     
  0.678152896936402        3.06462651509994      -0.493803715885341     
   1.16836005926452        1.04961829266966       0.236236972451491     
 -0.126984461478623      -0.516349265129535      -1.507501252640589E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -74.1183727296009       -1.00070601608210       -12.6524526269730     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.74140660975949       -14.9462290941472        9.86172535291750     
**************************************************
     Configuration num.    727
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.694361581183999E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.13376274505019      -0.147490108681320       3.551218360397508E-002
 -7.102417084414271E-012   7.79839110467595       0.229241755720884     
  2.108437915205298E-012  2.847907323459622E-013   7.84686722916798     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.69123173851157        1.81866417931296        4.19534068567650     
   5.81334328700680        1.61703308849895        7.76826199389114     
   1.72827264492187        5.77286921630113        4.37680347887122     
   5.75874212108811        5.50898170066896        8.01062561577240     
   5.69613314693830        5.74049088447226        4.23048042762515     
   1.81286469556151        5.45920730084673       0.183978141488461     
   5.73740922158421        1.78222813157800        4.08971583478589     
   1.92889714356929        1.63151672852332        7.78879942340100     
   7.98758462185754        7.56134270287120        2.23341042247213     
   3.80755452526002        7.56046435552053        6.11039605370558     
   3.94157640613237        7.65407310296475        2.16487520962868     
   7.81941032751139        7.51321379750978        6.12845185716622     
   7.78104207910012        3.39310329249337        2.14076859395146     
   3.78660236248858        3.72389597273989        6.02589234837437     
   3.67437974234808        3.73582954307603        2.06061254265889     
   7.88248042542596        3.70071814229139        6.11445482145922     
   7.82400995809641        7.06217698649158        4.23028789779484     
   3.89400884713819        7.71591331838236        8.01415824899366     
   3.91192145188827        7.67332086081832        4.08747346157062     
   7.92065944035641       7.633507564029202E-002   7.84955576585005     
   1.86276307030550        7.30031498205582        2.29469421010383     
   5.76621354502227        7.50503730116378        6.07481710308670     
   6.12596623070076       0.203015904699886        1.82839389386737     
   1.75054353936358        7.62606018053059        6.14333291628154     
   3.64974622354083        3.71198108572182        3.99341813351793     
  5.726499361310043E-003   3.46043738459079       0.217408919950965     
   7.68381844375815        3.85757394450875        4.11385584554169     
   3.49920666400632        3.67437653425273        7.95499047687055     
   5.75859383801504        3.43223185682960        2.18879789915709     
   1.92311299052103        3.58874775068272        6.09464760303016     
   1.73067698636815        4.29435046751834        2.14204610081925     
   5.71990587167942        3.84737950005317        6.35895750670467     
   3.39538116729105        1.70017480130509        1.91532672483597     
   7.49344261763390        1.80532106481157        5.86114938297617     
   4.36419720195261        5.64114190941604        2.11055276966727     
   7.82445740918090        5.57188637743856        6.46093601319721     
   7.31575903236327        5.81038445062232        1.78772832680634     
   3.55734096145160        5.57652180915061        6.18092142484482     
   3.57881412297697        1.72875397250017        5.74740584351477     
  0.204549448652101        1.80341630908472        2.33787975499599     
==================================================
     Total energy (eV)
--------------------------------------------------
  -274.184016892774     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.678561470694258       0.158827960430540      -0.176708169055938     
  0.248502814202574       0.402484243470172       9.156578144428373E-002
  3.706427794308979E-002 -0.543599447890202       -1.12691745661090     
 -0.251978386607298       0.752666358253104       8.904145105736509E-002
  0.542187731909859      -0.783437892999469      -0.801815082007664     
 -0.760929449427896        1.22942033022746      -0.197968654366958     
 -0.313429349408054       7.185143817427267E-002 -0.341655164926876     
 -0.533947289164130       0.154710923617571       0.216232534754889     
 -0.850930409049070       -2.08527313462300       -1.16108435022498     
  -1.15809280019362       0.426407463160903      -0.582123513527394     
  -1.02194888345448       -1.38510886268220      -0.142602175842101     
  1.761007241335901E-002  0.279259262557585        1.68824419458263     
  3.298913964004464E-002   4.77219433980401       9.346182024486724E-002
  0.421624957356609       -1.48152362206568      -0.890310434058022     
  0.760016594658895      -0.389046759226442       0.524900198086487     
 -0.458594628081904       -1.28249883443005      -0.180443296012099     
  0.109395095090861       0.836825966633904      -0.875098599424720     
 -1.133183598700823E-002 -0.393260240593435       0.544040121887674     
  9.956638444952350E-002 -0.508050205317069       0.907759768812167     
  0.430789495103866       0.389246098033376       0.251623459798009     
  0.219500823489118       5.081413378973449E-003 -0.325153916676423     
   1.15466084563463      -5.670224871451058E-002  3.045367878555561E-002
  -2.42283096669069       0.760231195201401        1.12459452890615     
 -0.529052415703435       0.200514318834280      -0.275991551814368     
  0.568296198344119       0.176129447952458       0.962831215566114     
 -0.609722591602160       7.139113146833503E-003 -0.276898974956958     
  6.744939462631387E-002 -0.119232590853410      -0.139284493427563     
  0.890815776895318      -0.187074450017067       0.714269093770255     
  0.842192141334984      -0.766427617112048      -0.626227800097569     
  -3.81624037044475       0.118138579812273      -0.710725324669536     
 -0.357971386325096       -1.31819830132270        1.07985195995589     
   1.02825588146254      -0.757449355909013      -0.984449200570723     
  0.239108141971713        1.59568773593631       0.513910729888130     
  0.816971077008654       -1.30000408591118      -0.771449287050017     
  -1.11605195914102       0.532236442231127       0.158134994715891     
  0.600176062350353       0.885782286417213      -5.636586656766265E-002
   1.90473911846715       -1.09099269361160        1.26878492571531     
  0.623750258134063        1.98709793111115      -0.322779711013206     
   1.51982391453136      -3.209279588871533E-002  0.470590774520571     
  0.358601399310791       -1.26084825474974       0.237325551723826     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -66.7575914805990        5.81026412661998       -14.1346905874866     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.528571600707909       -16.8811184157769        8.18447574410628     
**************************************************
     Configuration num.    728
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.694361581183999E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.12061170237643      -0.162530126565209       3.757333562018192E-002
 -7.110315805713492E-012   7.80595938430742       0.232148510774287     
  2.105455248792018E-012  2.884399072158805E-013   7.83124684216883     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.66706339441957        1.80026995465200        4.18592356224591     
   5.79832236200044        1.60301197341406        7.76118935779992     
   1.72807673382206        5.75337466095182        4.36719728456235     
   5.73589544229404        5.50641869490965        8.00035661380923     
   5.67018081036593        5.72393149413060        4.18901085388621     
   1.80104211453144        5.46053051951314       0.206672576070962     
   5.71934680586129        1.76569136960913        4.09932539648279     
   1.95250130797535        1.63494924139460        7.78585043368233     
   7.98790094081990        7.55014676681655        2.24019506117351     
   3.80743151622073        7.56206261773657        6.07947720381215     
   3.93739008639722        7.66258444109554        2.17504014540010     
   7.81766081179883        7.51822420247783        6.13062436899311     
   7.77731986719632        3.34392876661054        2.12475073667547     
   3.77331258361877        3.72889737110061        6.00797850590588     
   3.65249018791473        3.75783269156638        2.07635862783907     
   7.85656916954409        3.68457390987270        6.08803289284065     
   7.79455430634044        7.03717081838240        4.21171840549566     
   3.90182844688549        7.69537456584289        8.02703335408955     
   3.91156305172209        7.63419189094655        4.03449123056313     
   7.86105567229897       0.111052316276619       4.652021869463491E-002
   1.77184323201609        7.28385262394051        2.22066210596081     
   5.74501549423425        7.54561887234282        6.05721938727312     
   6.06256409242383       0.217889862789960        1.88339807436916     
   1.76571645800555        7.61616246420980        6.17525577586616     
   3.69469614538253        3.71415780755122        3.96857122124149     
   8.11103968530087        3.28735135875856       0.322819014954497     
   7.68501901103233        3.82444876361886        4.03742037701404     
   3.56771352739361        3.65946127837168       0.129968326812279     
   5.71936520913359        3.43083990903181        2.18665782501983     
   1.90925457921659        3.58602228167112        6.03128782373611     
   1.70306985084553        4.28206213859824        2.21460028114675     
   5.69194916512793        3.84347620299702        6.25088027289409     
   3.39681960659292        1.65494948937190        1.90462744498296     
   7.47916901028091        1.75039954885488        5.85991554075324     
   4.32214981961844        5.63793314737572        2.09002648370917     
   7.78241737251970        5.61649810412719        6.43426999999286     
   7.38719154643247        5.85641644683711        1.80872333658362     
   3.56982613316025        5.66060797517564        6.13301809457557     
   3.54233383515983        1.77086221852293        5.68044244702129     
  0.185574481513474        1.79144850064971        2.34029636694835     
==================================================
     Total energy (eV)
--------------------------------------------------
  -274.560743836701     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.486745515744891       0.236910546814965      -0.251408848967354     
  0.231580737189152       0.430710964685031       0.309171067031189     
 -0.240668482148850      -0.419624574411763       -1.14922744335869     
  0.149447785817532       0.561500518247825       0.228248748702026     
  0.765264466883206      -0.743673655302503      -0.728510159184530     
 -0.749254945717751        1.07247142423284      -5.316167346560014E-002
 -0.141648357400628       0.280425512134432      -0.620602395713888     
 -0.692988852797128      -1.026894478027981E-003  0.146611971105230     
  -1.63928862043071       -1.21649151378847       -1.12163267396241     
  -1.15254246441724        1.44223285043366      -0.174218985540567     
 -0.486834930131493       -1.80768510705711       -1.19828205252716     
 -0.145351731560492       0.534481211610396        1.35980932323269     
 -0.381984641272069        5.09139030042440        1.49452742217901     
  0.321264269343360      -0.637217954102259      -0.860471290672931     
   1.09327671770528      -0.983034868377821       0.149454042029621     
 -0.463693794827129      -0.918282904346458      -0.277558774987887     
  0.369765200321012       0.899035126040188      -0.560899041822185     
 -8.492553606482295E-002 -0.375523709913878      -0.292987350332494     
 -0.104367935468321      -0.305847939586892        2.18593060021708     
  0.632893861321550       0.399628416693659       2.132109338453479E-002
  0.976146926102313      -9.282083978782239E-002 -0.170020891106277     
   1.27129925001176      -0.114873573773726       5.946802004300236E-002
  -1.98691728743472       0.447588237944393        1.04376969066564     
 -0.926366949246890       0.201606112585653      -0.330097546061827     
  0.284174282875215       0.195731945913120        1.12953564249046     
 -0.287985364859782       7.083791698012272E-002  -2.10584631784069     
  5.457967344832055E-002  3.980703541249784E-002  0.786929224084106     
  0.394089708895444      -2.662882368700196E-002  0.642967448540701     
  0.800684346854236      -0.553903686746458      -0.862532383126936     
  -3.13364187982441       0.478129872180332      -0.389731528589947     
 -8.250585439983875E-002  -1.09289674603544       0.400087514005649     
  0.846346945506483      -0.539320933741810      -0.724497294282223     
 -0.396501008289114        2.14874089412625       0.757981805834333     
  0.958159679235660      -0.378488434767845      -0.780893845435034     
 -0.859221916597290       0.898702741564977       0.197831830429765     
  0.668493992581460      -0.642710041290142       7.575055878251727E-002
  0.789140041242291       -1.96654475694460       0.491431503436147     
  0.466781150401897       8.557713355936840E-002 -2.334765053312506E-002
   1.78846381931516       -1.01089567078885       0.732821952251340     
  0.608144540872365       -1.68865555060918       0.461732834701667     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -60.2144305823145        22.4387269797753        6.43194918252485     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -2.950956256523226E-002  -16.8382460001192        5.20229164288495     
**************************************************
     Configuration num.    729
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.694361581183999E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.10564556815518      -0.177167804345700       3.764823559927313E-002
 -7.113483734939611E-012   7.81221169806651       0.232542372625498     
  2.103038737775375E-012  2.878308311225053E-013   7.81570871918946     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.64371146181743        1.78056017339848        4.17687583792558     
   5.78197109389538        1.59008229814319        7.75245312293658     
   1.72683904777631        5.72998188155140        4.35242853814161     
   5.71435795202722        5.50342637634263        7.98643943049077     
   5.64487789573752        5.70451313385258        4.14159483872919     
   1.78709793516404        5.46344580933740       0.226782526348830     
   5.69926664314397        1.74778289206407        4.10585256227919     
   1.97413982706043        1.63768977770973        7.78227661392994     
   7.98342136848492        7.53552440969555        2.24036926838734     
   3.80316624948398        7.56507509188106        6.04521871424504     
   3.93149146331100        7.66722613738150        2.17921681727953     
   7.81410844818684        7.52268480092081        6.13254410119046     
   7.77179342109238        3.30528292700085        2.10853525043290     
   3.75850000478681        3.73298480246151        5.98778956211986     
   3.63325194295210        3.77829075907363        2.09170771465368     
   7.82665926728331        3.66577079494620        6.05602009714565     
   7.77473493753684        7.02672844573045        4.18198212617022     
   3.90116380652595        7.67155131647074        8.04048578655459     
   3.90808601084648        7.58574224865358        4.00791537200864     
   7.80462264869592       0.153079957568551       8.562132194283918E-002
   1.69189349672312        7.26856929253431        2.13887708344805     
   5.74205539338027        7.58283027341495        6.03951175955349     
   5.97515486595980       0.239864637644186        1.95464344324470     
   1.77063391093002        7.60549242406478        6.19787001684603     
   3.74334027759015        3.71412161642066        3.96047298985297     
   8.07702389773058        3.26021137764847       0.360458214375999     
   7.68569538014080        3.79346672623755        3.96454369185588     
   3.64381946916735        3.63954980309407       0.153851793443729     
   5.68491806540323        3.41865859772725        2.17140179715422     
   1.83629082086048        3.59019148951800        5.95945378456933     
   1.68454536276320        4.24403775571887        2.29020047278842     
   5.68423731577906        3.82834116641305        6.13006435678296     
   3.39795263949681        1.63859956541849        1.90063837833469     
   7.47222702469312        1.69358574195664        5.84125120670660     
   4.26377319352612        5.64704556722564        2.06779893697386     
   7.75050252498228        5.65100888503400        6.40543259416200     
   7.47359075965456        5.87212727102270        1.83149011658067     
   3.58715200464206        5.74298010191887        6.08350721008829     
   3.53229771069485        1.80149855483657        5.62418116119001     
  0.171654395319461        1.75289282671923        2.34709001810807     
==================================================
     Total energy (eV)
--------------------------------------------------
  -274.369310491154     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.440927901275637       0.317256359744166      -0.141839422572358     
  0.172284818900281       0.567703097803179       0.385790668125498     
 -0.478513108911548      -0.308951163910381       -1.01822134414649     
  0.356628870814695       0.389887925011396       0.161958983396333     
  0.972388657926449      -0.729637649069645      -0.526857709886895     
 -0.653438056320797       0.918394624854560      -7.574143048420100E-002
 -6.770053120854920E-002  0.412374639489706      -0.785992410718337     
 -0.801382518238955      -2.725728937714560E-002 -3.315865831768495E-002
  -2.44102871363615      -1.251378086128974E-002 -0.779937136583146     
 -0.820930454454749        2.45203116571918       0.366871003944984     
 -0.190377512478706       -1.79884192223638       -1.43495713989944     
 -0.261616860246792       0.558378638279290       0.982879764006315     
  -1.00096182213581        4.47514320809145        2.80074074689930     
 -0.316531625876587      -0.173970166600455      -0.776040814395695     
   1.28365192071115       -1.57316605176173       1.441872579837494E-003
 -0.568760189397647      -0.633803438781107      -0.391731797148104     
  0.555744834875617       0.883419425497914      -1.592876581361416E-002
 -9.943157641188433E-002 -0.127757764925933      -0.492745849089548     
 -0.417673917978118      -0.283557892133886        2.12726067565491     
  0.675109968245799       0.192714636970986      -0.328345229406379     
   2.04702687416883      -0.220140463581344       1.313673617869325E-002
   1.04316403682325      -0.228077526497463       3.039642533111519E-002
  -1.19462182143176       0.105570340820567       0.706619127386073     
  -1.21230854607406       0.269906283441804      -0.241346246686354     
  0.144885521575430       0.305679513059015        1.25331444208146     
  8.007186350401922E-002  0.180835934290381       -3.96756022788835     
 -4.578666190335592E-002  0.180481761687578        1.83051205039144     
 -8.151618359815160E-002  0.176681068217751      -7.384964991910113E-002
  0.830845536320926      -0.304528612234852      -0.873980402934099     
  -1.93925388052177       0.645243249751508       4.267031511256415E-002
  0.465482891914569      -0.891319260675492      -0.232706280481802     
  0.846648071387001      -0.255657654210806      -0.219856437255416     
 -0.697041672720382        2.99755128379003       0.848502327367627     
   1.07417531461613       0.387870127930801      -0.776287463524463     
 -0.610652102573681       0.288621798243969       0.197250038635026     
  0.686466231478422       -1.61306251582895       0.205586641500794     
 -0.387215743195918       -3.12728171590562      -0.346901283129425     
  0.327625882537655       -1.97544986329657       0.164709540685298     
   1.71868334392688       -1.37196099571407       0.977588410312919     
  0.565213576572831       -1.05147579326778       0.436159600205818     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -48.9087739751867        36.7779471940260        22.4077956759616     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.81492878866551       -16.9728059602845        3.62155639520052     
**************************************************
     Configuration num.    730
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.668119629580817E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.08806593055076      -0.192112935624263       4.033841672675579E-002
 -7.119184728013993E-012   7.81827201693429       0.231394051797894     
  2.097422795825710E-012  2.805224561708288E-013   7.80013108101559     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.61942565420130        1.76243314208941        4.16895572894813     
   5.76030647327560        1.57798948861628        7.74732836521582     
   1.72399065431015        5.70602813521243        4.33375130560485     
   5.69048272208781        5.50173983974528        7.97290510295510     
   5.62010122463514        5.68191054155005        4.09352625249415     
   1.77184437352310        5.46905020138141       0.247832978965473     
   5.67690464197900        1.73265386087697        4.11153921197600     
   1.99344259331678        1.63943006707094        7.78011548336713     
   7.96956874254070        7.52306012739529        2.24125638320590     
   3.79413592894135        7.57349027253476        6.01336975720547     
   3.92302739695505        7.66811276042664        2.18160516398467     
   7.80726106436363        7.52909142206523        6.13840437659218     
   7.76275164635880        3.27823276883721        2.09896201476389     
   3.74188006388810        3.73630131166140        5.96691238267050     
   3.61490632750382        3.79577372678212        2.10801248485740     
   7.79231933898962        3.64720791035345        6.02358648247432     
   7.76559994208165        7.03029206594488        4.15169986194701     
   3.89913964188950        7.64450523581704        8.04230579927400     
   3.89367887818490        7.52867084376929        4.01277135792629     
   7.75404208216458       0.198950771600984       0.121416320694625     
   1.64058236490331        7.25433403106762        2.05748996037295     
   5.75543235202817        7.61641287486617        6.02315335156201     
   5.86997704820227       0.258844061832184        2.03692141677874     
   1.76523998391675        7.59711046184512        6.21564691425688     
   3.78755838307229        3.71818807113902        3.97388940702977     
   8.04237275501353        3.23273418584489       0.349110369986836     
   7.68517399619552        3.76409555216133        3.91373228031728     
   3.71706405452684        3.62028837561918       0.174816721163429     
   5.66079127599518        3.40010531075318        2.14420372389763     
   1.72536977116933        3.60051454779381        5.88643819710488     
   1.66970811942947        4.18744854707431        2.36221730786427     
   5.69656635055470        3.80699060665542        6.01354496446507     
   3.39469680176999        1.65517932120037        1.90980366111515     
   7.47350287949849        1.63605385383896        5.81028913104362     
   4.18982682470606        5.65986114302243        2.05143700331070     
   7.72458501383976        5.66726285971874        6.38517211246921     
   7.54691040016639        5.83920054412703        1.84871479630042     
   3.60854866780219        5.79478588278462        6.03064941895542     
   3.54593922497703        1.81298633259626        5.58472683502346     
  0.160496516310742        1.69990869467859        2.35539937719940     
==================================================
     Total energy (eV)
--------------------------------------------------
  -274.213095816958     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.530753037844121       0.373495680251508      -1.410865323871911E-002
  7.777447262453654E-002  0.735726167696368       0.353376830887282     
 -0.584357059195023      -0.133784392788327      -0.851610821911990     
  0.506904208570460       0.191215498636028      -6.010784744297403E-003
   1.16365766993892      -0.649584066233643      -0.261267113600500     
 -0.615294171625280       0.762103231542729      -0.147809272030700     
 -1.719311916563147E-002  0.545695181137179      -0.804194825656818     
 -0.884093891404296      -2.709657955630310E-002 -0.181696272753109     
  -3.10020176536333      -0.124921289577273      -0.722063641372798     
 -0.396956526830167        3.23447755052084       0.880284714071017     
 -0.759118804851685       -1.08150115392998       -1.22209039487094     
 -0.397282948180599       0.283685324840186       0.558631995328899     
 -0.950241143434405        3.61407795858334        2.75241105028826     
 -0.627332066945543       7.152807018426482E-002 -0.539746106801318     
   1.43518474566822       -2.18051412191398      -7.735380844333917E-002
 -0.708207641034401      -0.552214917033367      -0.332116738040192     
  0.602791521141061       0.744212836786963       0.581283847442237     
 -8.679346607161124E-002  4.009866562697725E-002 -0.793846972036190     
 -0.694077172438916      -6.921516865506860E-002   1.72680810969760     
  0.640386055637155      -0.205583138094012      -0.573701055573178     
   3.01377430177248      -0.154282916374739       0.114491082316560     
  0.365809509601303      -0.380824109409151       3.789157726242764E-002
 -0.114954631036525      -0.228297932668863       0.213007997973559     
  -1.00675312029670       0.272333259437576      -0.167956548480529     
 -2.916601569706099E-002  0.463000564132892       0.857823596562727     
  0.167654926676474       0.241675785989184       -4.08121460595169     
 -0.224863111923177       0.290727561280053        2.40998358960134     
 -0.473883310293798       0.342046314356100      -0.553618594258670     
  0.937255532645079      -8.431552210367953E-002 -0.779540061328316     
 -0.331279807025688       0.601365217586133       0.348288010172469     
  0.666933926056339      -0.705856179996452      -0.710428441063260     
  0.441385409047861      -0.105445931724905       0.194358571207684     
 -0.587645231731779        2.39775110515920       0.986172767134238     
   1.08361449644254        1.09588483736339      -0.737549561336683     
 -0.437652566381086       8.830413267969546E-002  0.140862409866406     
  0.703627566808868       -1.92988647797333       0.346446351757423     
  -1.17457174104504       -3.44644851997604      -0.833047380411128     
  0.208841560074346       -3.54131455515401       0.392912575336363     
   1.33614711899967       -1.38532705325656        1.14401601884839     
  0.321703030767742       0.595103073857560       0.351044552304048     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -38.0609590665978        43.2721953913648        30.5120088771757     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   9.32135141178212       -15.1285784800916        3.36786688951458     
**************************************************
     Configuration num.    731
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.668119629580817E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.91010104846416       1.384216846039275E-002  0.272489284612287     
 -7.271602800962679E-012   8.00832385156687      -0.127786150895537     
  1.747938730349686E-012 -3.524882176499715E-014   7.94477234660430     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.86844755078944        1.55741166155007        3.89444138836365     
   5.54757181590749        1.93332005589072       0.313292659369541     
   1.50956980372300        5.77810794209302        3.84758127696215     
   5.50728479396728        5.96386402998579       0.125680510208679     
   5.44110589882771        5.89998034824500        4.14630466808056     
   1.53582061084064        6.07977023007468        7.69343317797175     
   5.70851036868790        1.86862974800648        4.24112530497100     
   1.26225962084129        1.77852711240973        7.88151878909717     
   7.49191025947194        7.72793210208721        2.17904584214620     
   3.40339107880546        7.69362167691256        5.74743232405608     
   3.44005771034408        7.95094644420719        1.78103033009627     
   7.40418802490685        7.85837965567899        6.06806865517890     
   7.49515731501314        3.92744813962284        2.15066717599985     
   3.51691482708538        3.64514805821661        5.85260000771026     
   3.50590111738624        3.83217262290163        1.93316572701389     
   7.44384567035764        3.83291841910460        6.05783305068793     
   7.58685109896109        7.79913987189835        4.10075151525238     
   3.68632090267874        7.71734513812658        7.89173812369044     
   3.24749430864997        7.76618093171558        3.67467411687299     
   7.51628309885438        7.95608711085076        7.99332773222194     
   1.46223549304426        7.93359066189686        1.51675459363059     
   5.45183365900935        7.67699369898208        5.79762616223072     
   5.44761159969048        7.84249705654177        2.13057459563962     
   1.49073469274380       0.188882941525564        6.00443320127221     
   3.82774176541909        3.66120113158978        3.82538011744238     
  7.992911173014634E-002   3.86640494891968        7.82168111288940     
   7.21996310729673        3.90997892374143        4.03416878448592     
   3.02728923649675        3.80913067185751        7.90974426466848     
   5.28187206914289        3.90034290814376        1.59160050755990     
   1.42345592445502        3.27271353824495        5.67054984510625     
   1.40097013231839        4.04132633438072        2.38860301740027     
   5.42486348746784        4.22598583964625        6.30596844828085     
   3.89606971137577        1.72406462042714        2.11250548225083     
   6.98930690112251        1.95384963465665        6.27176970679121     
   3.47747609164107        5.90453619426218        1.98292338611288     
   7.81896978032117        5.79505550262065        6.04873291508540     
   7.33954387520383        5.90428436687430        2.19269126145386     
   3.13177758589603        6.01027927719505        5.71327796691966     
   3.90028683024431        1.81639803467265        6.13888651803160     
   7.39951281609734        1.85383701282757        2.24177069460835     
==================================================
     Total energy (eV)
--------------------------------------------------
  -273.398030530105     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.78188385082779        1.85694102038262       8.704376939365580E-002
 -5.877895544533234E-002 -0.845082200558564      -0.672897323966419     
 -5.757879712616144E-002  0.533522695194323       0.104855016921832     
 -4.430762151934028E-002  8.529096400127993E-002  0.254598720421912     
  6.528009042300917E-002 -0.396146316825764      -0.923403347877269     
 -0.126846864687515       -1.02113165538234       0.576984614422003     
 -0.460693861095520      -0.584632324031163      -0.929305206798422     
  0.731365960086212       0.709761648152000      -0.298501551259342     
  -1.46965984184738        3.94090237517748       -1.72468726522683     
   2.41756102724565        7.06328769212020        1.53756845177337     
   1.21576744257938       -3.37182233855806       0.843826024331363     
  0.541490079169271      -8.239596660188345E-002 -0.631181210968044     
 -0.139298733001724       -1.12963915369642      -0.818090280489061     
  -1.26808268246690        1.39395772315676        1.50694280311328     
  -3.02082086519313       0.553179061058759       -1.01935732521877     
  0.716189705525982       0.375682478967675       0.845932999213463     
  0.246536036103170       0.168085669750672       6.728897589572540E-002
 -2.607021517673850E-002  3.573063726884148E-002  -2.37611213529153     
 -6.871983311735381E-003 -0.421804487818417        2.47865273379931     
  -1.04828639521789      -0.791995570178568       0.888289320013742     
   1.35714959643520       4.686550974892782E-002  0.618260169195795     
 -0.488440561070631      -0.595197774514460      -3.790814438493027E-003
  0.566788983803581      -0.427160627279306       3.749379392919695E-002
 -2.100768301648656E-002 -0.193696600126791      -0.178364925769598     
  4.394272733604968E-002  0.263290324642332        2.30225103498366     
  -1.57184477359865       0.556244882177372       0.357894622942831     
  -1.29723877501100       0.132111864309787        1.64809406403248     
  0.330659464148542       0.164444961314838      -0.364720750193004     
   3.66442545465341       0.667686884564291       4.749194815131942E-003
   1.35416479793631       0.351061760922684      -0.680223697199956     
   1.42291741673164       -1.41920530151692       -1.16445659823979     
 -4.852655927152675E-002 -0.148582341142799      -0.653575828321629     
  -1.16102805561048        2.73804845601404      -0.169866227336684     
  0.575738085741841      -0.871446172834950      -0.113921020278458     
 -0.146219586742987       -1.18056612350699      -0.295610355094743     
 -0.389288736842665       0.477311972760831       0.172441881088805     
 -9.752255119463059E-002  -2.23952061222250      -0.408159522013755     
 -0.524190260287886       -6.10725056791756      -4.212220681127794E-002
 -0.207931034954378      -0.862199980161720      -0.626579379590277     
  0.215144300669725       0.576256442275141      -0.235092727724664     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -25.1515826790979        5.29982996108259       -42.9462027995749     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.56430701508372        24.6799025061260       -29.1760653500934     
**************************************************
     Configuration num.    732
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.668119629580817E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.99369455195808      -0.160724916019016      -9.313730993729666E-002
 -7.501821995837039E-012   7.90330571679130       0.217224565407850     
  1.674259398595810E-012 -1.534543417523941E-013   7.89501268471032     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.51515110171923        1.86633299682578        3.40449559575015     
   5.29290902248331        2.12641866635103        7.10245430897021     
   1.27231520173903        5.75318838119851        3.45440221095393     
   5.60382478334409        6.12511150642564        7.36104604809469     
   5.52624892200768        6.13737321331166        3.55140684128076     
   1.01689169639555        5.98462953325188        7.26570506040146     
   5.29585873488877        2.22664652073859        3.11463970462149     
   1.17962335580754        2.03195666587962        7.43387303228723     
   7.36519918924092      -5.092646474202534E-002   1.35430159872967     
   3.13815284026769        7.78995031004342        5.29911602899381     
   3.32052087648692       0.154138472880875        1.32047453642893     
   7.16367081166412       0.288070934957628        4.99867246687708     
   7.41980949407846        3.94229630117876        1.34849702485990     
   3.26812139723493        3.91700958586193        5.47354390547172     
   3.14294266700046        4.00253985513507        1.48486688506626     
   7.27974261019218        3.98799375908595        5.31397103003880     
   7.01801982221490       0.540388705696070        3.14172209927471     
   2.60818966119962       0.177673930077854        7.07913676929869     
   3.84129961697796       0.153396784926960        3.24811464566044     
   7.23156595005017        7.74449806684007        7.43762941224202     
   1.33272389522299       0.395583000802249        1.53790014236636     
   5.18302865924501      -1.698227365575003E-002   5.44494274478781     
   5.21072462314761        7.68766341006825        1.39496338392750     
   1.08293058905825      -1.521902795915556E-002   4.51290596897811     
   3.44267112012246        3.83429596090926        3.51353335558899     
   7.32164812284540        3.91295823745483        7.31106891268080     
   7.36184362952226        4.01529697385390        3.37857256220745     
   3.05002480054697        4.27686508188608        7.32619717045476     
   5.33193521521665        4.22247237276549        1.40558466467082     
   1.35567251132392        3.78275873004973        5.23803251288730     
   1.31641658855440        3.44836464193968        1.38645734956338     
   5.25763628804392        3.98080065145328        5.35788746486232     
   3.41395480658092        2.04125922073217        1.19296764279899     
   7.08236095541923        2.11914037518858        5.49682951371799     
   3.02831861584518        6.07456110177717        1.35462441923328     
   7.19800060587482        6.06558228389170        5.14849203023944     
   7.66597800423565        6.02541360467631        1.49402060748527     
   3.27755000423270        5.95836220314117        4.87205193879060     
   3.40380754106454        1.88387555344636        5.38976420222651     
   6.80586989491898        2.11530997608991        1.07302054739571     
==================================================
     Total energy (eV)
--------------------------------------------------
  -272.882963520366     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.116945265474249        1.96256356650775      -0.282915407937495     
 -0.562519989298948      -0.609582944922527       0.653052066298970     
  0.488740181510973       0.372116648401359      -9.123353730213618E-002
  -1.55845353299428       -1.04395581430447       0.191019327652321     
  -1.59761712534323      -0.772393618002817       -1.09981387903452     
   1.13302242606370       0.988872251380791       0.108617308707657     
 -0.131513480850640       0.335977809449027       0.252160793281252     
 -0.298727683131732      -0.319543609187039      -0.976241347686518     
 -0.982674269824728        3.26210480600102       -1.95432229374534     
   1.01414390009795        2.19200456891269        1.70491760987483     
  -1.24109093403838       -2.22208375461710      -0.806293016962141     
  0.411475098403036       -3.01765038397795        2.35942595430147     
  -2.45782385505908       0.106636417543756       0.706730550506211     
  0.644293182808468      -7.228733532688256E-002  -1.88069520225168     
   2.62392657116871        1.66848792323005       -1.06529282361040     
  4.867020519702181E-002  0.342251223079893      -0.141657959500675     
 -5.205975202968714E-002 -0.390798820188286      -1.661805950112789E-002
  0.705873164814802       -1.67314839230160      -0.140581966755472     
 -0.733083685199148       0.278558210510797      -0.734498784050922     
   1.38039992743672       0.759997978939449      -0.279592921912546     
 -0.791071296087607      -6.383432938998422E-002 -2.761529444403167E-002
  0.131796018181760      -0.189462795694054       0.223928866182175     
   1.47754093567913      -9.224527702790088E-002 -0.598490370523027     
  0.906905489215082      -0.385531312744166        1.68719268492442     
 -0.714310810045096      -0.259571546595582       -1.76038889821608     
  0.276461656666102        1.22229334630569      -0.349748950557784     
 -0.160802380782374      -0.481863482451747       -1.14595654624451     
  9.931834018475143E-002 -0.336800727329544       0.583549817884342     
 -0.518308188287924       0.513043952335861       4.888668624818594E-002
  -1.26513949375564       0.424885770990418       0.275811731839073     
 -0.620498410331056        1.30617874353868        1.09126604218683     
  0.246791200719885       0.618231778479195       0.431181264697569     
  0.667291636921702       0.459993874372353       0.107503706610747     
  0.794552179278922      -0.978536431729806      -0.554702878360715     
 -0.540432375638469      -0.556967680002443       0.823847238288441     
  0.682756365610397      -0.350064022169265       0.798066833288577     
  4.585465691131031E-002  -2.05640081103087       8.221402637535842E-002
 -0.344349818459164      -0.601365523084264        1.24914539878856     
 -0.569535309080524        1.33493040986652      -0.146870106470635     
   1.24720191491254       -1.67686496493486       0.673130393978765     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -41.0807707590008       -19.4339997578155       -10.9933744323156     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   12.3901894956644       -16.0686635643963        6.76550202484570     
**************************************************
     Configuration num.    733
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.668119629580817E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.97857161031603      -0.150724537883522      -9.879473588565708E-002
 -7.503272473006246E-012   7.90698460079263       0.205939688151887     
  1.678289602213023E-012 -1.515734936036746E-013   7.88005096951525     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.54262012267654        1.89472343921571        3.39736750389432     
   5.28142553585075        2.10268030155446        7.08210899999621     
   1.25706463881646        5.76592275991524        3.42710203987945     
   5.59974506434205        6.12963929021995        7.27921280297235     
   5.51029895014233        6.15800853229014        3.55738054822464     
   1.00983465367684        5.99552210298415        7.24029716897852     
   5.27752578462617        2.23771867248581        3.08855727910926     
   1.15932758327337        2.00462852292354        7.44142235712397     
   7.31899456173694      -3.728682093228177E-002   1.33738380712803     
   3.11297751892663        7.79739586638893        5.25157153914355     
   3.33118430029477       0.145659874224586        1.31185158394621     
   7.15550137099721       0.276076932294159        5.00115727225602     
   7.41126967586720        3.93720632504183        1.33467141901555     
   3.29000690110424        3.93639017444520        5.46839485006438     
   3.16218513046571        4.01420033424835        1.47574921435159     
   7.26401888852093        4.01777361206754        5.30960257249202     
   6.98984741878133       0.581243989841386        3.13901737141550     
   2.58048895175996       0.222032551052214        7.08715326131597     
   3.80278692673536       0.216361784371766        3.25490765734654     
   7.25430586869959        7.75993310434342        7.42201461645515     
   1.38109777090952       0.385687591894886        1.50953404719215     
   5.19642596986033       9.210310506034382E-003   5.40611098953940     
   5.21094134325761        7.71380973134545        1.39715630034004     
   1.06978217568455       4.671331131850757E-003   4.43015439809699     
   3.41641023470055        3.81714687325092        3.47886144495382     
   7.30267620316915        3.94208490195949        7.22738824393696     
   7.28759542332408        3.98922889090566        3.42082628281339     
   3.03290364914158        4.26389319268402        7.33568089321448     
   5.41107988471205        4.19015729031691        1.37053804519809     
   1.35633996462190        3.82561310069001        5.27473829906932     
   1.30421310057153        3.46649342239101        1.44756903404024     
   5.22752562251438        3.96944201938831        5.33046791697919     
   3.40215689747934        2.06689364508359        1.18982451566495     
   7.08287144066172        2.16046619598915        5.47368755682566     
   3.01985101498494        6.07153179631817        1.38159990497685     
   7.20780820206007        6.11023662478191        5.09754966494786     
   7.66567033907354        5.98595892010280        1.44124091831005     
   3.27415790228728        5.91987282723662        4.84977719451177     
   3.38398729248227        1.90870891431147        5.32130715776619     
   6.77695534778739        2.06056919124003        1.03195396112958     
==================================================
     Total energy (eV)
--------------------------------------------------
  -272.825933178177     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -2.320055063915114E-002   2.04181793946646      -0.483210358357766     
 -0.683446008080276      -0.507915007135506       0.427161671448686     
  0.435823705417082       0.189559782319044      -0.189953355036149     
  -1.38115047593971      -0.874998856294430       0.533330035873444     
  -1.61244624205478      -0.707180565172294       -1.36573998285473     
   1.28045143350099       0.933514939991720       0.265995386448752     
  2.230120174184362E-002  0.278960608583149       0.330706758566031     
 -0.383985693459671       0.208378263826882      -0.735870056624065     
 -0.569730479293251        2.70492514899922       -1.45757112720298     
  0.989041076608191        2.07175822633810        2.02734813318705     
  -1.83677370045026       -1.61560168225441      -0.803146011482367     
  0.608561791767786       -1.84218020454299        1.63422097553080     
  -2.63238791554382      -2.390717219763380E-002  0.549728394310479     
 -0.374890735044563      -0.274709064773394       -1.98374905737758     
   2.09281728292373        1.36366247161581      -0.907394293180390     
  8.141509336212094E-002 -3.384623809049868E-002 -0.631195403308824     
  0.106675443796892      -0.768158071745262      -2.442008209803782E-002
   1.16813909032239       -2.06235409140392      -0.535018418591879     
 -0.514591834475356      -0.122793859142113       -1.12196341619403     
   1.05426789805166       0.562434190195430      -0.613361538207497     
  -1.28399093270039      -6.772091343022935E-002  0.297664137723218     
 -0.168145255634040      -0.397983498990982       0.409949969926416     
   1.48528597222443      -0.409961733392379      -0.734412631625467     
   1.17196850965221      -0.661070197671987        2.19311743299761     
 -0.537105248895959      -3.936310718450500E-002  -1.83309618291015     
  0.305416922567856        1.10612010696259        1.06609268934851     
  4.652169897719787E-002 -0.137566288542138       -1.88332199847209     
  0.154488325189967      -0.121316556650004       0.620555960219934     
 -0.776849388599894       0.775686551179273      -2.235862951389379E-002
  -1.23227647489362       0.433359464181813       0.174707501383313     
 -0.591597352473410        1.19987785141084       0.541429313530238     
  0.915791715315257       0.828776918137400       0.442310796029101     
  0.869841168470972       5.165001831378724E-002  0.119859382018104     
  0.729333613645336       -1.98471308315456      -0.433111359565995     
 -0.286082367105615      -0.371257101452348       0.772052010402276     
  0.559010199262985      -0.369023151960845       0.965299264449462     
  1.453321761128560E-002  -1.36899634148559       0.267858610658105     
 -0.271192816279993       0.326769036014948        1.39214476253789     
 -0.561210233762640       0.771360320408446       8.625904796018787E-002
   1.62723583875609       -1.08959310088067       0.641185929554799     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -31.0808478809405       -21.3481531035098       -7.09938558178759     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   9.15202252340540       -19.2400338170983        6.66147162481717     
**************************************************
     Configuration num.    734
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.668119629580817E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.96311588354103      -0.139532902571879      -0.104482890638288     
 -7.523349957709160E-012   7.91252970349387       0.192163524705686     
  1.677026437517971E-012 -1.435184314331375E-013   7.86303323757672     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.57072554464037        1.92961419585375        3.38737599302081     
   5.27022322986055        2.07812581773107        7.06047256443923     
   1.24357575126590        5.78242169128258        3.39569904443172     
   5.59151494857361        6.13235836943536        7.19718338105164     
   5.49106219961282        6.17781138271510        3.55701961968773     
   1.00698789689125        6.01204079520893        7.21054981747184     
   5.25879998235295        2.24995545130698        3.06482956780715     
   1.13926759165930        1.97958700698957        7.44407008161742     
   7.27253003906809      -1.651073265208034E-002   1.31804719826442     
   3.09003206588857        7.81293308791926        5.20584303912131     
   3.34056042238612       0.133430479967517        1.30044024418822     
   7.14928121491442       0.257126781101773        5.00669770161609     
   7.39684788635480        3.93354675612842        1.31971529866115     
   3.31110697688440        3.95607538510324        5.45476551617705     
   3.18752074814041        4.03198220792583        1.46200546489062     
   7.24824985494678        4.04867670369138        5.29966674936874     
   6.95898201719062       0.610874440151334        3.13771239362835     
   2.57528558485055       0.237496989806699        7.08403151630183     
   3.74887823131366       0.277467219819791        3.24408219157968     
   7.29380657402750      -0.123302823445868        7.19596038654063     
   1.41794775992683       0.373861531562635        1.48209370233016     
   5.20296779443421       2.997018742164478E-002   5.37259409704906     
   5.22979292421821        7.73602832333502        1.38451777789229     
   1.07338546772197       1.089730293239450E-002   4.37481437280936     
   3.38409195347572        3.80510745704194        3.41821343872271     
   7.28459951222885        3.98391104217159        7.15693204696492     
   7.20948062600601        3.95893519534991        3.43413205880264     
   3.01888833346545        4.24740725112155        7.35515626057559     
   5.48433593704067        4.17329020725251        1.33406317206725     
   1.33865898986891        3.88395048628019        5.31132665424047     
   1.28323442941338        3.49961339077496        1.51662886134720     
   5.20505572766762        3.97055940121997        5.31050453186272     
   3.39977200959248        2.09740971722806        1.18097154639493     
   7.09155919280493        2.17044369516643        5.44089898866974     
   3.00355401968314        6.06452121021641        1.41774288401612     
   7.22270913530422        6.15282528106972        5.05996661271575     
   7.66416159286551        5.93096216938962        1.38266654095914     
   3.26288739598150        5.88152839836106        4.84253114948527     
   3.35669510159677        1.93855631014879        5.24672940085244     
   6.77781284274059        1.99320918659974        1.00238533000876     
==================================================
     Total energy (eV)
--------------------------------------------------
  -272.912085442233     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.236478917705973        1.79037086405992      -0.491331494003932     
 -0.758612371684952      -0.469831965051949       0.244165694789528     
  0.436128709793445       7.163538893594976E-002 -0.218948585922390     
  -1.19334597186225      -0.618514267510412       0.830685214217419     
  -1.62635964747132      -0.593710204658098       -1.51263375642931     
   1.55931983423715       0.873824642622569       0.366040155991099     
  4.827850811042533E-002  0.127678961082323       0.401889330147455     
 -0.221607886066435       0.573839993966918      -0.574190588503602     
  5.362649922856857E-002   1.89778375565849       -1.07386082432107     
  0.917260127938536        1.83237621784286        2.39075874029579     
  -2.08057992662126       -1.09406760461822      -0.816044047838513     
  0.881044194880236      -0.782101608409492       0.967705746226834     
  -2.31029184297742      -0.291982308041076       0.472674149325208     
  -1.49989014121973      -0.278499632541144       -1.94259579370253     
   1.33769671198445       0.987849865358226      -0.938991393163839     
  0.296435532552908      -0.639556869730223       -1.42678457580475     
  0.274891935144764       -1.12817438610029       6.166132859107003E-002
   1.39193943692492       -2.17928090074227      -0.805733972449062     
 -0.165460957885689      -0.467514652235271       -1.32424043502499     
  0.639310292335498       0.192170139076866      -0.907238702004807     
  -1.64924509774547      -2.956075351062199E-002  0.580157951927672     
 -0.358835008308077      -0.551876042093108       0.498186850377382     
   1.15884524649861      -0.656339015986269      -0.799694530749025     
   1.21706470501510      -0.602096305653007        2.39697224599823     
 -0.364022227951811       0.206300025383660       -1.27834839987258     
  0.252642667269820       0.960669434402456        2.32587277366742     
  0.183424770761287       0.143593209607200       -2.27048111215662     
  0.384576461034394       0.133707285021805       0.430241420005532     
  -1.40705572402014       0.829314926244209      -9.041840194428219E-002
 -0.799291127924878       0.391855554992482      -3.990330714096404E-002
 -7.942404634499230E-002   1.09399090975142       6.608334111979072E-002
   1.19931442173388       0.906515045279149       0.437488271198000     
  0.907993748523529      -0.599014762493231       6.193992903749570E-002
  0.644597554706030       -1.92505532639597      -0.144993325912340     
 -0.146150748315873       7.424701725749137E-002  0.595429401468766     
  0.349667638849702      -0.772015543554671       0.953997966740042     
 -0.104910870515529      -0.206186354864461       0.401053604094978     
 -0.160271346555575        1.27950870667829        1.34924151487236     
 -0.517660924009110       5.254330549795093E-002  0.221276527015755     
   1.54143628976743      -0.533702536137586       0.602080041608762     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -19.6353399668286       -16.1525763187911        1.96416408083042     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.02137182597780       -20.6348644892538        6.51361759580302     
**************************************************
     Configuration num.    735
==================================================
     System name
--------------------------------------------------
     O3 Ru Sr                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     Sr      8
     Ru      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.706730751890489E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94882523759001      -0.127873730933193      -0.109485783431869     
 -7.493179416587729E-012   7.91881249718458       0.176965084896355     
  1.628148969916706E-012 -1.980321797736733E-013   7.84530281825565     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.59807807863757        1.96918440584807        3.37485463802799     
   5.25827074840907        2.05197904126049        7.03940049066376     
   1.23120321231049        5.79871966933445        3.36330875488639     
   5.58434108251001        6.13224065801652        7.11678023623933     
   5.46732961930367        6.19621704386771        3.55390429786190     
   1.00854375825836        6.03324291940576        7.17704012972025     
   5.24263808170491        2.26184520050233        3.04152874588225     
   1.11861087128855        1.95719047994562        7.44390636395507     
   7.22670832208442       9.186094196575035E-003   1.29767017004919     
   3.07101117849695        7.83308047001092        5.16613596684661     
   3.34745269632231       0.117531496649058        1.28790981708475     
   7.14571831438400       0.232702839176479        5.01581132475754     
   7.37829114892598        3.93101739425763        1.30461124659222     
   3.32707459513427        3.97630996783555        5.43505768621236     
   3.21821389976019        4.05212879686360        1.44577646299968     
   7.23333712537951        4.07861527967069        5.28753215240428     
   6.92745809730946       0.629072612853419        3.13697333493498     
   2.59546073791875       0.219768539816444        7.07243473861147     
   3.68416758971886       0.330705398259880        3.21312613058149     
   7.34434612392376      -9.722266889892257E-002   7.16266085356527     
   1.43309230805853       0.356726565705164        1.45923377347084     
   5.20270305929773       4.872832520031588E-002   5.34260888117133     
   5.26648494097594        7.75641491041580        1.36083830969145     
   1.09519357883865       9.321630114798557E-003   4.35028108392533     
   3.34474350833952        3.80280173865316        3.34708602886792     
   7.26777082200937        4.03763973939278        7.12229725626896     
   7.13780348590378        3.92599097202084        3.41475899880412     
   3.01251345566488        4.22959521145745        7.37364135897556     
   5.54063676153334        4.16678743560382        1.29122617018606     
   1.30837381624966        3.95305118903479        5.34508599424584     
   1.26568794758529        3.55063540431044        1.58416715494190     
   5.19954388270338        3.98559250412616        5.29702566606674     
   3.40563309091350        2.12259262390182        1.16662362233652     
   7.10671255396268        2.15150015788744        5.40728849858600     
   2.97914184127509        6.05373934295521        1.45838933404846     
   7.24722574772789        6.18140740829963        5.04028503496237     
   7.65978156966694        5.87527054458711        1.33116461605940     
   3.24850533661693        5.85102173108708        4.85489237644607     
   3.32829068170166        1.97031544525695        5.17599674808008     
   6.80516914004263        1.92390435266006       0.980451356091378     
==================================================
     Total energy (eV)
--------------------------------------------------
  -272.984658776990     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.659291750789425        1.29961351823965      -0.502495296702502     
 -0.713740560783610      -0.375763234539636       0.145654046179484     
  0.431806135028688      -8.230734605130871E-003 -0.242730608233748     
  -1.03341243557920      -0.427460278157403        1.12076057431501     
  -1.47761562705353      -0.501609460052060       -1.55586463355994     
   1.75095822692270       0.748943357270425       0.446348339443993     
  7.010848589807951E-002 -2.308112767307080E-002  0.468591629444111     
  8.368717408553658E-002  0.740570384487031      -0.510963527882862     
   1.03656172082593       0.923821229799542      -0.685832816099217     
  0.890001352858159        1.44240648844507        2.48202934867643     
  -2.20284374672638      -0.642609798266758      -0.897275552822233     
   1.25853214156234       0.245430752590710       0.377594573141785     
  -1.41120647403043      -0.560975432445281       0.498191149403537     
  -2.53112638970166      -0.511371802820101       -1.39590807689032     
  0.535198674913799       0.659943771777128      -0.884223698356736     
  0.502341730924824       -1.48085297655770       -2.16017873836596     
  0.392714420035895       -1.46521170791212       0.137876569200186     
   1.35145963284867       -1.92663927012582      -0.994870645900103     
  0.196982191696161      -0.735624686295782       -1.09339162421469     
  0.211252319928561      -0.204778443392306      -0.975026940205366     
  -1.64440106537602       4.295041860093939E-002  0.718293607882298     
 -0.562337832529708      -0.683578173754096       0.579117899022220     
  0.162331700723363      -0.861766970458800      -0.804194537068151     
   1.10058993753651      -0.327828562656278        2.39350404812875     
  8.317087837846980E-002  0.468519879311375      -0.214907230955689     
  0.178649676548960       0.715892259867750        2.76680072643201     
  0.303442558462761       0.401247267947669       -2.08096331849894     
  0.603486736800526       0.198366025342044      -0.530717372034421     
  -2.68840062544461       0.793187231647171      -0.139984250900710     
 -0.395279868483686       0.286201908412871      -0.204352183438626     
  0.640737623195818       0.900750966803370      -0.430712266904925     
   1.38422902373009       0.850021363080978       0.392475828929516     
  0.931674565023092       -1.23379211192740      -0.113157539306584     
  0.553426868219622       -1.13679860166713       0.158780258976124     
  4.244314017331269E-002  0.602299099218784       0.468350058455602     
  4.682373761193205E-002  -1.27800854177508       0.751765038580323     
 -0.229832470865688       0.813286087968298       0.503248009450817     
  5.627380762421685E-002   2.02688628007399        1.09086756821324     
 -0.367003482197935      -0.195579343665271       0.490327433623210     
   1.11552361742899       0.422315152443143       0.428276261971302     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.20141229673795       -10.5784127387483        11.6566292028774     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.59648474102135       -21.5012417092970        8.78415141251846     
