iterations/neb3_max1_image02_iter5.sci output for 564: 4940072_SO2_t_3990147
Status: finished#MD System 2.0 @Title neb3_max1_image02 @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 {} {0.666675763004 0.666675458712 -2.42508182811e-05} Pt1 1.0 1 1 78 {} {0.416676035687 0.916675066927 -2.41971209374e-05} Pt2 1.0 2 1 78 {} {0.416676762277 0.666674873421 -2.34448045329e-05} Pt3 1.0 3 1 78 {} {0.166677089786 0.916674340554 -2.55266383279e-05} Pt4 1.0 4 1 78 {} {0.916672209306 0.416672880629 -2.70008884573e-05} Pt5 1.0 5 1 78 {} {0.916670344461 0.166668598127 -2.75920307226e-05} Pt6 1.0 6 1 78 {} {0.666675135463 0.416675654713 -2.60183180205e-05} Pt7 1.0 7 1 78 {} {0.166675032365 0.166670907196 -2.66073547491e-05} Pt8 1.0 8 1 78 {} {0.916672233911 0.916683844176 -2.61203677095e-05} Pt9 1.0 9 1 78 {} {0.916672092991 0.666682677102 -2.61723991871e-05} Pt10 1.0 10 1 78 {} {0.666676158915 0.916675436286 -2.64144224329e-05} Pt11 1.0 11 1 78 {} {0.166674957175 0.666680275511 -2.465124338e-05} Pt12 1.0 12 1 78 {} {0.666685415274 0.166670507169 -2.67876489436e-05} Pt13 1.0 13 1 78 {} {0.416682178545 0.416673752502 -2.49544475966e-05} Pt14 1.0 14 1 78 {} {0.41668348525 0.16667112031 -2.61475627543e-05} Pt15 1.0 15 1 78 {} {0.166677273749 0.416675482609 -2.83706296611e-05} Pt16 1.0 16 1 78 {} {0.750006324266 0.749996568517 0.077923459243} Pt17 1.0 17 1 78 {} {0.750005675897 0.500011319584 0.0779229637084} Pt18 1.0 18 1 78 {} {0.500008005167 0.750001548038 0.0779278230746} Pt19 1.0 19 1 78 {} {3.1405877563e-05 0.499987431018 0.077935438965} Pt20 1.0 20 1 78 {} {0.500001896679 2.42844648531e-06 0.0779227224156} Pt21 1.0 21 1 78 {} {0.249988903059 0.250026183216 0.0779331923317} Pt22 1.0 22 1 78 {} {0.250012631238 3.31737513759e-06 0.0779220395983} Pt23 1.0 23 1 78 {} {2.25293836728e-05 0.250017992491 0.0779285629197} Pt24 1.0 24 1 78 {} {0.500004100522 0.500013703576 0.0779226678097} Pt25 1.0 25 1 78 {} {0.250014022708 0.750002330189 0.0779226780433} Pt26 1.0 26 1 78 {} {0.249992864349 0.499991437221 0.0779328869631} Pt27 1.0 27 1 78 {} {1.8945639652e-05 0.749978010248 0.0779268162806} Pt28 1.0 28 1 78 {} {0.750018004833 0.249989858182 0.0779223489514} Pt29 1.0 29 1 78 {} {0.750011004653 1.06413224205e-05 0.0779230167677} Pt30 1.0 30 1 78 {} {0.499984850039 0.250012332486 0.0779259722096} Pt31 1.0 31 1 78 {} {-2.24884729056e-06 1.02302038755e-05 0.077922451932} Pt32 1.0 32 1 78 {} {0.332592873261 0.333077422913 0.156105454887} Pt33 1.0 33 1 78 {} {0.0841811415906 0.582044086151 0.156305257426} Pt34 1.0 34 1 78 {} {0.084448368953 0.333475501737 0.156593762908} Pt35 1.0 35 1 78 {} {0.833602160319 0.582911406494 0.155678936403} Pt36 1.0 36 1 78 {} {0.584096760291 0.0829345642334 0.155451560933} Pt37 1.0 37 1 78 {} {0.584007369819 0.832784811557 0.155601235252} Pt38 1.0 38 1 78 {} {0.333945358039 0.0823694056599 0.155591838755} Pt39 1.0 39 1 78 {} {0.834028805747 0.832901341654 0.155420898287} Pt40 1.0 40 1 78 {} {0.583878380529 0.582542958188 0.155720534719} Pt41 1.0 41 1 78 {} {0.584536870664 0.332152870895 0.155238613243} Pt42 1.0 42 1 78 {} {0.333795797092 0.583267675447 0.155467730138} Pt43 1.0 43 1 78 {} {0.834177990592 0.332562390279 0.155443023436} Pt44 1.0 44 1 78 {} {0.333685839675 0.832764602251 0.155649502558} Pt45 1.0 45 1 78 {} {0.0834850934334 0.0830352722219 0.155426945508} Pt46 1.0 46 1 78 {} {0.0832773738262 0.833200966202 0.155342873422} Pt47 1.0 47 1 78 {} {0.833866700925 0.0827447678342 0.155816920733} Pt48 1.0 48 1 78 {} {0.41998407659 0.415132216492 0.23341181597} Pt49 1.0 49 1 78 {} {0.419707094934 0.162984232403 0.234516742009} Pt50 1.0 50 1 78 {} {0.16783909916 0.414677094713 0.237012213424} Pt51 1.0 51 1 78 {} {0.66818102707 0.165052280439 0.235222449095} Pt52 1.0 52 1 78 {} {0.167675050975 0.667501073903 0.234449924091} Pt53 1.0 53 1 78 {} {0.917559119866 0.915583205973 0.234992260305} Pt54 1.0 54 1 78 {} {0.915783946203 0.66708585089 0.234747205335} Pt55 1.0 55 1 78 {} {0.667929605637 0.915239807844 0.234896251734} Pt56 1.0 56 1 78 {} {0.167939625282 0.163105012781 0.234609500756} Pt57 1.0 57 1 78 {} {0.915524762492 0.415641769527 0.234752749936} Pt58 1.0 58 1 78 {} {0.917558416054 0.165330036528 0.234975576337} Pt59 1.0 59 1 78 {} {0.668017145472 0.41534241186 0.235055345245} Pt60 1.0 60 1 78 {} {0.418048894313 0.914681622583 0.234936208756} Pt61 1.0 61 1 78 {} {0.417938603725 0.665629055061 0.235343499715} Pt62 1.0 62 1 78 {} {0.167679036373 0.91529118688 0.234873249346} Pt63 1.0 63 1 78 {} {0.667209296674 0.665602094472 0.235023690693} Pt64 1.0 64 1 1 {} {0.474706363684 0.352830099476 0.330759402417} H1 1.0 65 1 1 {} {0.396182939179 0.509099197851 0.318572772649} H2 1.0 66 1 1 {} {0.25207386407 0.431217260318 0.323280610798} H3 1.0 67 1 1 {} {0.0860255355443 0.51105681253 0.320818363788} H4 1.0 68 1 8 {} {0.391218876036 0.440823824947 0.338787572561} O1 1.0 69 1 8 {} {0.169310830482 0.422013988545 0.313785172908} O2 1.0 70 1 8 {} {0.531571160917 0.464632604235 0.403825424555} O3 1.0 71 1 8 {} {0.284239828292 0.593359537148 0.430600260239} O4 1.0 72 1 16 {} {0.397712022666 0.475780884093 0.409277237914} 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} {11.0868999966 11.0868999966 29.0524100067 90 90 60.0000000067} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868999966 0 0} {5.54344999719 9.60153704695 0} {0 0 29.0524100067}} {{0.0901965382845 0 0} {-0.0520749956444 0.10414999131 0} {0 0 0.0344205523662}} @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