./iterations/neb0_image01_iter52.sci output for 564: 4940072_SO2_t_3990147
Status: finished#MD System 2.0 @Title neb0_image01 @Columns AsymmetricAtom AtomicNumber int 0 Connections string {{}} Fractional double {{0.0 0.0 0.0}} Name string {{}} Occupancy double 1.0 Site int 1 WyckoffPosition int -1 @end @data 78 {} {0.663652894065 0.664964942079 -0.000110443460882} Pt1 1.0 1 1 78 {} {0.413909559153 0.91473029018 -0.000254573950314} Pt2 1.0 2 1 78 {} {0.413934022553 0.665074937131 -7.89544593881e-05} Pt3 1.0 3 1 78 {} {0.16379311063 0.915007231061 -0.000370534260745} Pt4 1.0 4 1 78 {} {0.913944145161 0.414779850032 0.000192838679522} Pt5 1.0 5 1 78 {} {0.913767124314 0.165039203796 -0.000113982193085} Pt6 1.0 6 1 78 {} {0.664005822368 0.414780887019 -0.00024923408329} Pt7 1.0 7 1 78 {} {0.163853071905 0.165121238619 0.000259881416318} Pt8 1.0 8 1 78 {} {0.913589211522 0.915112682487 -0.000348387929977} Pt9 1.0 9 1 78 {} {0.913637167029 0.66484389835 -2.88518948097e-05} Pt10 1.0 10 1 78 {} {0.663837418685 0.914821871051 -0.00027255211873} Pt11 1.0 11 1 78 {} {0.163738309559 0.665027992999 -0.000128253325263} Pt12 1.0 12 1 78 {} {0.664101069847 0.16468854976 -0.000166157363749} Pt13 1.0 13 1 78 {} {0.413925933496 0.414710951706 -0.000183122870609} Pt14 1.0 14 1 78 {} {0.413754737135 0.164705370185 0.000126586101525} Pt15 1.0 15 1 78 {} {0.163718602003 0.41470321391 0.00015841446802} Pt16 1.0 16 1 78 {} {0.747374364995 0.747747271479 0.0789074374658} Pt17 1.0 17 1 78 {} {0.747524986573 0.497993683676 0.0789640880615} Pt18 1.0 18 1 78 {} {0.49754292566 0.74791965792 0.0791055558998} Pt19 1.0 19 1 78 {} {-0.00207543498661 0.497635872469 0.0795430235925} Pt20 1.0 20 1 78 {} {0.497308658459 -0.00215119834446 0.0789418108216} Pt21 1.0 21 1 78 {} {0.24732320137 0.248548136909 0.0798153072199} Pt22 1.0 22 1 78 {} {0.247662128661 -0.00185492783123 0.0788340169368} Pt23 1.0 23 1 78 {} {-0.00170579377437 0.24863025793 0.0795111525584} Pt24 1.0 24 1 78 {} {0.497638079629 0.497776213234 0.0786629842469} Pt25 1.0 25 1 78 {} {0.247417675918 0.74819013041 0.078678139647} Pt26 1.0 26 1 78 {} {0.247365669456 0.497796659313 0.0789524625507} Pt27 1.0 27 1 78 {} {-0.00265460797985 0.747713573626 0.0786909099319} Pt28 1.0 28 1 78 {} {0.747687954028 0.248071452625 0.0789447028691} Pt29 1.0 29 1 78 {} {0.747177726616 -0.00173583211473 0.078878823223} Pt30 1.0 30 1 78 {} {0.496813879042 0.248076979145 0.0789297565447} Pt31 1.0 31 1 78 {} {-0.00273210211513 -0.00122939506743 0.078642040666} Pt32 1.0 32 1 78 {} {0.329707541037 0.331636641584 0.157292240647} Pt33 1.0 33 1 78 {} {0.0810505186124 0.581121015023 0.15699525362} Pt34 1.0 34 1 78 {} {0.0819673209734 0.332103791288 0.158554087429} Pt35 1.0 35 1 78 {} {0.830682161545 0.580902817328 0.156871727037} Pt36 1.0 36 1 78 {} {0.580668972775 0.0813978152203 0.156772425047} Pt37 1.0 37 1 78 {} {0.581155478563 0.831004244525 0.156718294252} Pt38 1.0 38 1 78 {} {0.330930394847 0.0805808438172 0.156999545113} Pt39 1.0 39 1 78 {} {0.830892614239 0.831665939708 0.156345555752} Pt40 1.0 40 1 78 {} {0.581437788864 0.580312568736 0.156774181329} Pt41 1.0 41 1 78 {} {0.581742892339 0.330167270065 0.156166994351} Pt42 1.0 42 1 78 {} {0.331095561611 0.582004256036 0.156018870551} Pt43 1.0 43 1 78 {} {0.832027044718 0.330564580606 0.156737292154} Pt44 1.0 44 1 78 {} {0.330441579918 0.83166383354 0.156533770468} Pt45 1.0 45 1 78 {} {0.0810111947038 0.0818602673079 0.156797760578} Pt46 1.0 46 1 78 {} {0.0798527442402 0.832744997659 0.155902106397} Pt47 1.0 47 1 78 {} {0.831126361098 0.0814413019457 0.156758115} Pt48 1.0 48 1 78 {} {0.414785782611 0.413921104194 0.233375195551} Pt49 1.0 49 1 78 {} {0.41500629248 0.162224071857 0.236034336336} Pt50 1.0 50 1 78 {} {0.160897066032 0.41595679757 0.238421531945} Pt51 1.0 51 1 78 {} {0.665211220898 0.163105559535 0.236257792136} Pt52 1.0 52 1 78 {} {0.163432398118 0.667869806971 0.234405032404} Pt53 1.0 53 1 78 {} {0.914084161286 0.914898953189 0.235945315424} Pt54 1.0 54 1 78 {} {0.911616667315 0.666667769386 0.23546356442} Pt55 1.0 55 1 78 {} {0.66426834502 0.914040760845 0.236026523948} Pt56 1.0 56 1 78 {} {0.164659481227 0.162927679616 0.236629404283} Pt57 1.0 57 1 78 {} {0.912628702103 0.414331710925 0.236503910245} Pt58 1.0 58 1 78 {} {0.914605988478 0.163912451608 0.236212098566} Pt59 1.0 59 1 78 {} {0.665595452289 0.413884539118 0.235860156932} Pt60 1.0 60 1 78 {} {0.414590776017 0.913847755684 0.236151528299} Pt61 1.0 61 1 78 {} {0.415215777836 0.665337794564 0.235914693248} Pt62 1.0 62 1 78 {} {0.164558172318 0.914587247944 0.235857878449} Pt63 1.0 63 1 78 {} {0.664207319581 0.664236957555 0.236204098556} Pt64 1.0 64 1 1 {} {0.515990460333 0.366764657302 0.318082316007} H1 1.0 65 1 1 {} {0.423501327956 0.529597029922 0.31414402768} H2 1.0 66 1 1 {} {0.250834125758 0.457674855873 0.320385071861} H3 1.0 67 1 1 {} {0.0930319858685 0.567047434463 0.318760888753} H4 1.0 68 1 8 {} {0.420238197526 0.44355655628 0.32123124654} O1 1.0 69 1 8 {} {0.157497539978 0.466500478775 0.318745414667} O2 1.0 70 1 8 {} {0.566182778696 0.446275973499 0.403124045461} O3 1.0 71 1 8 {} {0.307485394385 0.57460654818 0.41202396433} O4 1.0 72 1 16 {} {0.439417070486 0.444131054782 0.413348214794} S 1.0 73 1 @end @Columns Cell Constraints string {a b c A B G} Origin int {{0 0 0}} Parameters double {{10.0 10.0 10.0 90.0 90.0 90.0}} PrimitiveData double {{{1.0 0.0 0.0} {0.0 1.0 0.0} {0.0 0.0 1.0}}} RotationMatrix double {{{1.0 0.0 0.0} {0.0 1.0 0.0} {0.0 0.0 1.0}}} SpaceGroup string P1 SpaceGroupNumber int 1 ToCartesians double {{{10.0 0.0 0.0} {0.0 10.0 0.0} {0.0 0.0 10.0}}} ToFractionals double {{{0.10000000000000001 0.0 0.0} {0.0 0.10000000000000001 0.0} {0.0 0.0 0.10000000000000001}}} @end @data {a b c A B G} {0 0 0} {11.0868996364 11.0868996364 29.0524107273 90 90 60.0000007273} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868996364 0 0} {5.54344969631 9.60153680466 0} {0 0 29.0524107273}} {{0.0901965412149 0 0} {-0.0520749958239 0.104149993938 0} {0 0 0.0344205515125}} @end @Columns AsymmetricBond Atom1 reference AsymmetricAtom Atom2 reference AsymmetricAtom Key int 0 Order int 0 @end @data 62 44 0 0 46 25 0 0 27 8 0 0 11 9 0 0 63 54 0 0 46 44 0 0 47 45 0 0 50 32 0 0 49 32 0 0 13 6 0 0 57 34 0 0 55 36 0 0 45 38 0 0 37 20 0 0 52 33 0 0 29 20 0 0 39 36 0 0 22 20 0 0 31 22 0 0 17 6 0 0 21 19 0 0 14 1 0 0 23 22 0 0 21 14 0 0 6 2 0 0 25 2 0 0 14 13 0 0 60 38 0 0 59 57 0 0 42 41 0 0 27 19 0 0 44 38 0 0 47 31 0 0 22 18 0 0 13 2 0 0 39 29 0 0 17 16 0 0 32 30 0 0 20 14 0 0 16 10 0 0 35 17 0 0 46 27 0 0 48 32 0 0 30 24 0 0 62 46 0 0 21 7 0 0 7 5 0 0 10 9 0 0 29 16 0 0 37 18 0 0 2 1 0 0 69 67 0 0 59 51 0 0 56 45 0 0 43 23 0 0 14 10 0 0 36 32 0 0 51 36 0 0 28 5 0 0 32 21 0 0 58 57 0 0 23 4 0 0 9 0 0 0 60 56 0 0 56 34 0 0 42 40 0 0 34 21 0 0 26 21 0 0 54 50 0 0 8 3 0 0 47 28 0 0 34 33 0 0 9 4 0 0 40 18 0 0 45 43 0 0 62 61 0 0 16 0 0 0 46 42 0 0 28 24 0 0 7 3 0 0 58 56 0 0 9 8 0 0 10 8 0 0 55 53 0 0 27 9 0 0 2 0 0 0 45 22 0 0 15 4 0 0 52 50 0 0 55 37 0 0 36 30 0 0 12 8 0 0 17 4 0 0 35 34 0 0 28 12 0 0 15 9 0 0 55 51 0 0 49 36 0 0 23 21 0 0 6 0 0 0 62 45 0 0 31 28 0 0 13 12 0 0 49 38 0 0 72 71 0 2 63 35 0 0 38 34 0 0 58 53 0 0 52 48 0 0 20 18 0 0 11 2 0 0 39 27 0 0 34 23 0 0 62 60 0 0 7 1 0 0 27 16 0 0 54 53 0 0 37 16 0 0 18 0 0 0 22 7 0 0 59 48 0 0 57 50 0 0 37 35 0 0 58 43 0 0 53 51 0 0 14 7 0 0 30 28 0 0 30 21 0 0 13 11 0 0 43 35 0 0 22 3 0 0 5 3 0 0 30 13 0 0 72 70 0 2 54 33 0 0 56 50 0 0 56 49 0 0 54 52 0 0 37 36 0 0 51 48 0 0 41 32 0 0 53 46 0 0 51 41 0 0 33 32 0 0 54 39 0 0 32 26 0 0 38 21 0 0 26 24 0 0 30 20 0 0 45 34 0 0 17 0 0 0 12 6 0 0 21 15 0 0 15 14 0 0 46 45 0 0 46 39 0 0 47 36 0 0 33 27 0 0 3 2 0 0 19 4 0 0 23 19 0 0 22 21 0 0 50 48 0 0 49 48 0 0 18 17 0 0 6 4 0 0 63 55 0 0 50 33 0 0 44 40 0 0 57 54 0 0 63 40 0 0 25 24 0 0 22 1 0 0 61 52 0 0 27 25 0 0 43 34 0 0 55 49 0 0 30 14 0 0 52 46 0 0 19 15 0 0 34 19 0 0 59 58 0 0 57 35 0 0 47 46 0 0 43 41 0 0 3 1 0 0 59 43 0 0 38 37 0 0 41 30 0 0 38 22 0 0 18 16 0 0 45 31 0 0 48 41 0 0 25 11 0 0 5 4 0 0 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27 0 0 12 10 0 0 41 36 0 0 35 16 0 0 48 42 0 0 26 11 0 0 63 37 0 0 30 26 0 0 31 25 0 0 40 37 0 0 39 37 0 0 24 17 0 0 24 18 0 0 36 20 0 0 23 7 0 0 15 13 0 0 62 56 0 0 8 5 0 0 25 3 0 0 29 8 0 0 40 17 0 0 42 25 0 0 31 3 0 0 21 20 0 0 58 45 0 0 44 37 0 0 27 26 0 0 25 22 0 0 53 52 0 0 38 20 0 0 60 37 0 0 44 18 0 0 69 66 0 0 42 26 0 0 12 5 0 0 53 39 0 0 31 8 0 0 61 42 0 0 57 56 0 0 31 27 0 0 29 28 0 0 25 18 0 0 20 10 0 0 51 47 0 0 @end @Columns Bond AsymmetricBond reference AsymmetricBond Atom1 reference Atom Atom2 reference Atom CellOffset2 int {{0 0 0}} Key int 0 @end @data 0 62 44 {0 0 0} 0 1 46 25 {0 0 0} 0 2 8 27 {0 0 0} 0 3 11 9 {-1 0 0} 0 4 54 63 {0 0 0} 0 5 46 44 {0 0 0} 0 6 45 47 {-1 0 0} 0 7 32 50 {0 0 0} 0 8 32 49 {0 0 0} 0 9 13 6 {0 0 0} 0 10 57 34 {1 0 0} 0 11 55 36 {0 1 0} 0 12 45 38 {0 0 0} 0 13 37 20 {0 0 0} 0 14 52 33 {0 0 0} 0 15 29 20 {0 0 0} 0 16 39 36 {0 1 0} 0 17 22 20 {0 0 0} 0 18 22 31 {-1 0 0} 0 19 17 6 {0 0 0} 0 20 19 21 {1 0 0} 0 21 1 14 {0 1 0} 0 22 22 23 {-1 1 0} 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329 66 69 {0 0 0} 0 330 42 26 {0 0 0} 0 331 12 5 {0 0 0} 0 332 39 53 {0 0 0} 0 333 8 31 {0 0 0} 0 334 61 42 {0 0 0} 0 335 57 56 {1 0 0} 0 336 27 31 {0 0 0} 0 337 29 28 {0 1 0} 0 338 18 25 {0 0 0} 0 339 10 20 {0 0 0} 0 340 47 51 {0 0 0} 0 @end @Columns Subset Color string {{#65d9f0}} Criteria string {{}} DisplayLine int 0 IeqJ int 1 IgtJ int 0 IltJ int 0 Length int 1 Name string {{}} Table string {{}} Type string atom UseColor int 0 @end @data @end