iterations/neb0_image08_iter33.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image08
@Columns AsymmetricAtom
AtomicNumber int 0
Connections string {{}}
Fractional double {{0.0 0.0 0.0}}
Name string {{}}
Site int 1
Spin double 0.0
WyckoffPosition int -1
@end
@data
14 {} {0.849319630956 0.307778868799 0.0626187679518} Si1 1 0.0 1
14 {} {0.849870422853 0.385240242605 0.444384509091} Si2 2 0.0 1
14 {} {0.0992256461245 0.307499994213 0.192625799112} Si3 3 0.0 1
14 {} {0.0991876791501 0.38353082094 0.317625865889} Si4 4 0.0 1
14 {} {0.858505020763 0.542212403554 0.43861940615} Si5 5 0.0 1
14 {} {0.104081421868 0.537872819689 0.306046094217} Si6 6 0.0 1
14 {} {0.847918668629 0.458877754594 0.0663119917744} Si7 7 0.0 1
14 {} {0.845632419983 0.22983149267 0.442195797639} Si8 8 0.0 1
14 {} {0.0994919824479 0.458667006256 0.192603269537} Si9 9 0.0 1
14 {} {0.0954019462723 0.229085132914 0.313712288347} Si10 10 0.0 1
8 {} {0.356858972314 0.595998175869 0.515276714864} O1 11 0.0 1
14 {} {0.350173783442 0.661660729953 0.5176513508} Si11 12 0.0 1
8 {} {0.112750606418 0.589448781084 0.209200013405} O2 13 0.0 1
1 {} {0.0126652737668 0.594049352903 0.149622923797} H1 14 0.0 1
8 {} {0.334608354625 0.178070263385 0.540516856078} O3 15 0.0 1
1 {} {0.933536780751 0.175208955092 0.601150659059} H2 16 0.0 1
8 {} {0.0842899937166 0.177342021818 0.215943458329} O4 17 0.0 1
1 {} {0.18330464887 0.173812321811 0.155816132975} H3 18 0.0 1
14 {} {0.849804940755 0.308066802021 0.564951124381} Si12 19 0.0 1
14 {} {0.849526491485 0.384443980123 0.939080435059} Si13 20 0.0 1
14 {} {0.0995152410913 0.309219023235 0.694481015745} Si14 21 0.0 1
14 {} {0.100229512631 0.387680566382 0.813096055867} Si15 22 0.0 1
14 {} {0.851622125271 0.537211672143 0.950674457437} Si16 23 0.0 1
14 {} {0.102072100944 0.542518646064 0.821946201408} Si17 24 0.0 1
14 {} {0.850889231328 0.464300269137 0.560321636961} Si18 25 0.0 1
14 {} {0.845648575413 0.229104661868 0.942589980523} Si19 26 0.0 1
14 {} {0.100600446431 0.466190089285 0.691079813131} Si20 27 0.0 1
14 {} {0.0957730767795 0.230231673696 0.814897481315} Si21 28 0.0 1
8 {} {0.363842004106 0.589214683528 0.0465444729437} O5 29 0.0 1
1 {} {0.26337875663 0.593934498445 0.106383916697} H4 30 0.0 1
8 {} {0.115576018733 0.60357661765 0.780057151365} O6 31 0.0 1
1 {} {0.0916374877368 0.625299684912 0.705433237519} H5 32 0.0 1
8 {} {0.334518415906 0.177575405802 0.0410748319527} O7 33 0.0 1
1 {} {0.933574697786 0.173976136641 0.101067615501} H6 34 0.0 1
8 {} {0.084668472684 0.179625288634 0.713995186668} O8 35 0.0 1
1 {} {0.184216390321 0.175848889369 0.654235184645} H7 36 0.0 1
14 {} {0.349310175453 0.307788801096 0.0627338603876} Si22 37 0.0 1
14 {} {0.349806259551 0.385102463823 0.443491911888} Si23 38 0.0 1
14 {} {0.599386459025 0.307968707417 0.192595943679} Si24 39 0.0 1
14 {} {0.600436026998 0.383865316636 0.318193845246} Si25 40 0.0 1
14 {} {0.354101989477 0.542523851138 0.435867280405} Si26 41 0.0 1
14 {} {0.606667812575 0.540489947353 0.310479915619} Si27 42 0.0 1
14 {} {0.353098200672 0.458865876264 0.0682754457879} Si28 43 0.0 1
14 {} {0.345336867208 0.229552270098 0.442006436849} Si29 44 0.0 1
14 {} {0.6021624276 0.460334015574 0.197721007} Si30 45 0.0 1
14 {} {0.59556318049 0.229526899508 0.313882110284} Si31 46 0.0 1
8 {} {0.867562955609 0.591810812555 0.536312570804} O9 47 0.0 1
1 {} {0.949065470869 0.621832629209 0.528587513069} H8 48 0.0 1
8 {} {0.615184753212 0.591239260879 0.211571744524} O10 49 0.0 1
1 {} {0.514630484252 0.594941567044 0.151697818778} H9 50 0.0 1
8 {} {0.834373068832 0.178433016575 0.540912330313} O11 51 0.0 1
1 {} {0.43365683624 0.174691782998 0.600766936789} H10 52 0.0 1
8 {} {0.584744819421 0.177850149862 0.21591681555} O12 53 0.0 1
1 {} {0.683689630225 0.174249406432 0.155745455673} H11 54 0.0 1
14 {} {0.348941531795 0.307868063099 0.56469538968} Si32 55 0.0 1
14 {} {0.350737546296 0.384645084588 0.939772477551} Si33 56 0.0 1
14 {} {0.59925225942 0.308535428219 0.693590273062} Si34 57 0.0 1
14 {} {0.600067454029 0.386591374511 0.812259543851} Si35 58 0.0 1
14 {} {0.352109221994 0.536968822857 0.952624122293} Si36 59 0.0 1
14 {} {0.600228606452 0.540717406 0.820969378564} Si37 60 0.0 1
14 {} {0.351071969297 0.464446398271 0.560929692392} Si38 61 0.0 1
14 {} {0.345780544852 0.229105740243 0.942728467935} Si39 62 0.0 1
14 {} {0.601246497575 0.464717044087 0.691397445834} Si40 63 0.0 1
14 {} {0.595639416384 0.229839750527 0.814666783646} Si41 64 0.0 1
8 {} {0.861475962636 0.58984903458 0.043751551699} O13 65 0.0 1
1 {} {0.762976066256 0.594314938953 0.105135510182} H12 66 0.0 1
8 {} {0.597271203067 0.596177349787 0.744464379502} O14 67 0.0 1
14 {} {0.593574493377 0.661575227789 0.745265485089} Si42 68 0.0 1
8 {} {0.834583907598 0.177577805892 0.0409211966318} O15 69 0.0 1
1 {} {0.433547703498 0.17409985562 0.10121741329} H13 70 0.0 1
8 {} {0.5844711301 0.178992742113 0.714406686345} O16 71 0.0 1
1 {} {0.683822119296 0.175506379456 0.654377097457} H14 72 0.0 1
7 {} {0.44145365106 0.687550120401 0.650559284842} N 73 0.0 1
1 {} {0.440319064967 0.750807177914 0.652409526419} H16 74 0.0 1
9 {} {0.790124630693 0.679320496328 0.720157866091} F4 75 0.0 1
9 {} {0.274373840514 0.679360334595 0.38517159926} F5 76 0.0 1
9 {} {0.547678122308 0.679792450587 0.882260810331} F3 77 0.0 1
9 {} {0.139545774946 0.665012425587 0.578407339663} F1 78 0.0 1
9 {} {0.435409371826 0.790282682399 0.660236619797} F2 79 0.0 1
9 {} {0.557645974137 0.675507659326 0.471284773456} F6 80 0.0 1
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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}}}
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@data
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Atom1 reference AsymmetricAtom
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Key int 0
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@Columns Bond
AsymmetricBond reference AsymmetricBond
Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
Key int 0
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Criteria string {{}}
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IeqJ int 1
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Name string {{}}
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Type string atom
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@data
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