iterations/neb3_max1_image05_iter13.sci output for 564: 4940072_SO2_t_3990147
Status: finished#MD System 2.0 @Title neb3_max1_image05 @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 {} {0.666707153424 0.666710762219 -0.000152572875985} Pt1 1.0 1 1 78 {} {0.416714317836 0.916702654863 -0.000152418261789} Pt2 1.0 2 1 78 {} {0.416718242393 0.66670716825 -0.000147506611421} Pt3 1.0 3 1 78 {} {0.166716936428 0.916702720424 -0.000162471418466} Pt4 1.0 4 1 78 {} {0.916691531528 0.416691139931 -0.000166202383493} Pt5 1.0 5 1 78 {} {0.91667850621 0.166668997915 -0.00017435626572} Pt6 1.0 6 1 78 {} {0.666708372582 0.416706812938 -0.000165109067215} Pt7 1.0 7 1 78 {} {0.166703096813 0.166684213071 -0.000164893277802} Pt8 1.0 8 1 78 {} {0.916689382298 0.916758133138 -0.000164698690562} Pt9 1.0 9 1 78 {} {0.916689320539 0.666750487987 -0.000160728237365} Pt10 1.0 10 1 78 {} {0.666713795238 0.916709450893 -0.000167072178588} Pt11 1.0 11 1 78 {} {0.166705516304 0.666737136295 -0.000151579497441} Pt12 1.0 12 1 78 {} {0.666768079344 0.166679524801 -0.000169973857039} Pt13 1.0 13 1 78 {} {0.416749141511 0.416697924091 -0.000153511815027} Pt14 1.0 14 1 78 {} {0.416756411239 0.166683691157 -0.000161409285596} Pt15 1.0 15 1 78 {} {0.166718293952 0.416708709787 -0.000177408900576} Pt16 1.0 16 1 78 {} {0.750051828865 0.749979038277 0.0780489683881} Pt17 1.0 17 1 78 {} {0.75004909153 0.50006620527 0.0780450584523} Pt18 1.0 18 1 78 {} {0.50005612892 0.750013571101 0.0780798370727} Pt19 1.0 19 1 78 {} {0.000197857038786 0.499925649768 0.0781247392726} Pt20 1.0 20 1 78 {} {0.500016216038 2.0103180369e-05 0.0780440676255} Pt21 1.0 21 1 78 {} {0.249939453726 0.250157822848 0.0781092388044} Pt22 1.0 22 1 78 {} {0.250082006602 2.792707749e-05 0.0780389867768} Pt23 1.0 23 1 78 {} {0.000153282767233 0.250119679457 0.0780811217693} Pt24 1.0 24 1 78 {} {0.500033334789 0.500081451614 0.078044510423} Pt25 1.0 25 1 78 {} {0.250088033171 0.750018027253 0.0780454914165} Pt26 1.0 26 1 78 {} {0.249964457151 0.499949964587 0.078108439913} Pt27 1.0 27 1 78 {} {0.000129526333353 0.749855042917 0.0780715324724} Pt28 1.0 28 1 78 {} {0.750118920535 0.249946624564 0.07804244149} Pt29 1.0 29 1 78 {} {0.750073013272 6.36403848935e-05 0.0780468908574} Pt30 1.0 30 1 78 {} {0.499901562565 0.250084360275 0.0780646534074} Pt31 1.0 31 1 78 {} {2.75430401621e-06 6.26776960187e-05 0.0780424842505} Pt32 1.0 32 1 78 {} {0.33263375217 0.33311497358 0.156071763623} Pt33 1.0 33 1 78 {} {0.0842419468205 0.582027730475 0.156279207774} Pt34 1.0 34 1 78 {} {0.0844925899088 0.333499399756 0.156538467708} Pt35 1.0 35 1 78 {} {0.833667077462 0.582923436649 0.155655006535} Pt36 1.0 36 1 78 {} {0.584137289612 0.0829625087193 0.155438741427} Pt37 1.0 37 1 78 {} {0.584052628326 0.832815431232 0.155582932164} Pt38 1.0 38 1 78 {} {0.333981310332 0.0824192889314 0.155567832155} Pt39 1.0 39 1 78 {} {0.83408161649 0.832910555977 0.15541377038} Pt40 1.0 40 1 78 {} {0.583929132388 0.582557191319 0.155703844727} Pt41 1.0 41 1 78 {} {0.584567457443 0.332176970984 0.155236750089} Pt42 1.0 42 1 78 {} {0.333837280041 0.583252897283 0.155462823123} Pt43 1.0 43 1 78 {} {0.834221541148 0.332579719798 0.155427350616} Pt44 1.0 44 1 78 {} {0.333717258566 0.832792791598 0.155634669906} Pt45 1.0 45 1 78 {} {0.0835194296668 0.0830623021242 0.155409799002} Pt46 1.0 46 1 78 {} {0.0833245002653 0.8332042227 0.155342956345} Pt47 1.0 47 1 78 {} {0.833907594339 0.0827712115357 0.155804855868} Pt48 1.0 48 1 78 {} {0.420016447889 0.415186439446 0.233480495259} Pt49 1.0 49 1 78 {} {0.419749431744 0.16301354617 0.234492449791} Pt50 1.0 50 1 78 {} {0.167961173768 0.414656960153 0.236880313151} Pt51 1.0 51 1 78 {} {0.668241559176 0.165069512876 0.235196744623} Pt52 1.0 52 1 78 {} {0.167759982241 0.667451268989 0.234451388123} Pt53 1.0 53 1 78 {} {0.917615640824 0.915599783158 0.234965757808} Pt54 1.0 54 1 78 {} {0.915872006497 0.667058387494 0.234725788263} Pt55 1.0 55 1 78 {} {0.667986308814 0.915241179437 0.234864906741} Pt56 1.0 56 1 78 {} {0.167997649283 0.163138071401 0.234572012624} Pt57 1.0 57 1 78 {} {0.91561594329 0.415651759348 0.234717077175} Pt58 1.0 58 1 78 {} {0.917609188779 0.165332044287 0.234944734407} Pt59 1.0 59 1 78 {} {0.66806005275 0.415356677698 0.235026028301} Pt60 1.0 60 1 78 {} {0.418100724979 0.91469205808 0.234905601318} Pt61 1.0 61 1 78 {} {0.4179902965 0.665626735808 0.235327438283} Pt62 1.0 62 1 78 {} {0.16773548521 0.915296876677 0.234845884306} Pt63 1.0 63 1 78 {} {0.667266615292 0.665612377571 0.234994134083} Pt64 1.0 64 1 1 {} {0.474713384556 0.352014080707 0.331030253349} H1 1.0 65 1 1 {} {0.395811420237 0.50974921497 0.318227670287} H2 1.0 66 1 1 {} {0.251481899489 0.430946647304 0.323295707356} H3 1.0 67 1 1 {} {0.0860692360829 0.510175036471 0.320869812692} H4 1.0 68 1 8 {} {0.389768225244 0.440509896824 0.337545425003} O1 1.0 69 1 8 {} {0.16960846207 0.421486738033 0.313825200999} O2 1.0 70 1 8 {} {0.531868653448 0.46602328772 0.403725847699} O3 1.0 71 1 8 {} {0.282194235856 0.596674371489 0.431049568697} O4 1.0 72 1 16 {} {0.398472190692 0.472014509293 0.410803816963} 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} {11.0868999916 11.0868999916 29.0524100168 90 90 60.0000000168} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868999916 0 0} {5.54344999297 9.60153704356 0} {0 0 29.0524100168}} {{0.0901965383252 0 0} {-0.0520749956467 0.104149991347 0} {0 0 0.0344205523542}} @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 11 9 0 0 63 54 0 0 46 44 0 0 47 45 0 0 50 32 0 0 49 32 0 0 24 6 0 0 13 6 0 0 57 34 0 0 55 36 0 0 45 38 0 0 37 20 0 0 23 5 0 0 52 33 0 0 22 3 0 0 39 36 0 0 22 20 0 0 31 3 0 0 14 1 0 0 6 2 0 0 14 13 0 0 60 38 0 0 59 57 0 0 31 25 0 0 42 41 0 0 46 27 0 0 27 19 0 0 44 38 0 0 22 18 0 0 47 29 0 0 13 2 0 0 17 16 0 0 32 30 0 0 31 8 0 0 35 17 0 0 48 32 0 0 30 24 0 0 16 10 0 0 62 46 0 0 7 5 0 0 10 9 0 0 37 18 0 0 35 19 0 0 22 1 0 0 2 1 0 0 21 7 0 0 69 67 0 0 59 51 0 0 56 45 0 0 14 10 0 0 23 4 0 0 36 32 0 0 51 36 0 0 32 21 0 0 28 5 0 0 58 57 0 0 27 26 0 0 9 0 0 0 60 56 0 0 56 34 0 0 42 40 0 0 34 21 0 0 26 19 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 24 2 0 0 62 61 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 2 0 0 0 45 22 0 0 15 4 0 0 52 50 0 0 55 37 0 0 36 30 0 0 36 29 0 0 12 8 0 0 35 34 0 0 15 9 0 0 55 51 0 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36 0 0 27 9 0 0 35 16 0 0 48 42 0 0 63 37 0 0 39 27 0 0 30 26 0 0 40 37 0 0 39 37 0 0 24 17 0 0 24 18 0 0 36 20 0 0 15 13 0 0 62 56 0 0 26 15 0 0 8 5 0 0 18 2 0 0 25 3 0 0 40 17 0 0 42 25 0 0 27 16 0 0 21 20 0 0 58 45 0 0 44 37 0 0 25 22 0 0 33 19 0 0 53 52 0 0 38 20 0 0 60 37 0 0 26 11 0 0 44 18 0 0 43 23 0 0 69 66 0 0 46 31 0 0 42 26 0 0 12 5 0 0 53 39 0 0 61 42 0 0 45 23 0 0 47 31 0 0 57 56 0 0 25 18 0 0 20 10 0 0 29 12 0 0 30 12 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 11 9 {-1 0 0} 0 3 54 63 {0 0 0} 0 4 46 44 {0 0 0} 0 5 45 47 {-1 0 0} 0 6 32 50 {0 0 0} 0 7 32 49 {0 0 0} 0 8 24 6 {0 0 -1} 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 5 23 {1 0 1} 0 15 52 33 {0 0 0} 0 16 22 3 {0 0 -1} 0 17 39 36 {0 1 0} 0 18 22 20 {0 0 0} 0 19 3 31 {-1 1 1} 0 20 1 14 {0 1 0} 0 21 6 2 {0 0 0} 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0 -1} 0 327 44 18 {0 0 0} 0 328 23 43 {-1 0 0} 0 329 66 69 {0 0 0} 0 330 46 31 {-1 1 0} 0 331 42 26 {0 0 0} 0 332 12 5 {0 0 0} 0 333 39 53 {0 0 0} 0 334 61 42 {0 0 0} 0 335 45 23 {0 0 0} 0 336 31 47 {0 0 0} 0 337 57 56 {1 0 0} 0 338 18 25 {0 0 0} 0 339 10 20 {0 0 1} 0 340 12 29 {0 0 1} 0 341 12 30 {0 0 1} 0 342 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