iterations/neb0_image02_iter48.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image02
@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 {} {0.848218911431 0.306920278364 0.0632113672166} Si1 1 0.0 1
14 {} {0.848521505565 0.385144794508 0.444838005631} Si2 2 0.0 1
14 {} {0.0980769795204 0.306869981317 0.193045295419} Si3 3 0.0 1
14 {} {0.0983102217317 0.383137067604 0.317864266927} Si4 4 0.0 1
14 {} {0.854661049756 0.540966352985 0.435636410275} Si5 5 0.0 1
14 {} {0.103182516868 0.537358059429 0.308188213507} Si6 6 0.0 1
14 {} {0.849943128979 0.458520408891 0.0647433571029} Si7 7 0.0 1
14 {} {0.844669455224 0.229108793023 0.442054092475} Si8 8 0.0 1
14 {} {0.0994829768122 0.458418096262 0.193092292545} Si9 9 0.0 1
14 {} {0.0946128552925 0.228394182706 0.31413893458} Si10 10 0.0 1
8 {} {0.358417993119 0.592476492979 0.519511268814} O1 11 0.0 1
14 {} {0.337447957143 0.65640264733 0.525209592219} Si11 12 0.0 1
8 {} {0.111521264473 0.58969287169 0.212397484074} O2 13 0.0 1
1 {} {0.0118110808497 0.593152474386 0.151986991392} H1 14 0.0 1
8 {} {0.33382978963 0.177740248048 0.541317742834} O3 15 0.0 1
1 {} {0.932963560249 0.174687420154 0.601761405352} H2 16 0.0 1
8 {} {0.0835803752176 0.176714056052 0.216012651552} O4 17 0.0 1
1 {} {0.182570045927 0.173276889732 0.155829583852} H3 18 0.0 1
14 {} {0.848460797087 0.307531608489 0.564454659907} Si12 19 0.0 1
14 {} {0.849139802851 0.383447302549 0.939080346369} Si13 20 0.0 1
14 {} {0.0985357274425 0.307863847217 0.693517480145} Si14 21 0.0 1
14 {} {0.0993113471817 0.385985665584 0.812159104975} Si15 22 0.0 1
14 {} {0.850167170089 0.537262967937 0.948633641472} Si16 23 0.0 1
14 {} {0.100072822388 0.541276445554 0.82307772865} Si17 24 0.0 1
14 {} {0.850077086544 0.464035878344 0.562852595318} Si18 25 0.0 1
14 {} {0.844725555073 0.228337480197 0.942650815152} Si19 26 0.0 1
14 {} {0.0988659049061 0.46485349187 0.693240842539} Si20 27 0.0 1
14 {} {0.0947900802509 0.229154297626 0.814982893231} Si21 28 0.0 1
8 {} {0.361905319134 0.588710950787 0.0463608685699} O5 29 0.0 1
1 {} {0.262031735213 0.593364812028 0.106038120449} H4 30 0.0 1
8 {} {0.121460149553 0.597725051761 0.747704971561} O6 31 0.0 1
1 {} {0.0229709797067 0.622058335046 0.73773436287} H5 32 0.0 1
8 {} {0.33366974923 0.176708859137 0.0410520985721} O7 33 0.0 1
1 {} {0.93272601336 0.173362726786 0.101290976812} H6 34 0.0 1
8 {} {0.0838541181611 0.178225641745 0.714758185718} O8 35 0.0 1
1 {} {0.183204300802 0.17482976795 0.654691743432} H7 36 0.0 1
14 {} {0.348045184401 0.306893521312 0.0632450204762} Si22 37 0.0 1
14 {} {0.348494758895 0.385132291 0.444661831589} Si23 38 0.0 1
14 {} {0.598115784126 0.30684663177 0.192882272318} Si24 39 0.0 1
14 {} {0.598727586151 0.383075590431 0.317759659663} Si25 40 0.0 1
14 {} {0.35494654644 0.538835047327 0.432423986134} Si26 41 0.0 1
14 {} {0.606128880786 0.537649088031 0.307957782041} Si27 42 0.0 1
14 {} {0.349651201709 0.458175594416 0.066086038254} Si28 43 0.0 1
14 {} {0.344719088852 0.228987506709 0.44197579547} Si29 44 0.0 1
14 {} {0.600556322358 0.458561501981 0.193224553067} Si30 45 0.0 1
14 {} {0.594689309609 0.228432574414 0.314064877809} Si31 46 0.0 1
8 {} {0.848137221846 0.594863580098 0.522081584031} O9 47 0.0 1
1 {} {0.941824903992 0.621159165846 0.51949492097} H8 48 0.0 1
8 {} {0.613854246229 0.589531864685 0.211225016935} O10 49 0.0 1
1 {} {0.512857655918 0.593310023052 0.15187513722} H9 50 0.0 1
8 {} {0.833697326847 0.177938532934 0.54158038817} O11 51 0.0 1
1 {} {0.433001110831 0.174459348 0.601546382257} H10 52 0.0 1
8 {} {0.583782610172 0.176748752952 0.215961732135} O12 53 0.0 1
1 {} {0.682715306694 0.173334365117 0.155726596061} H11 54 0.0 1
14 {} {0.348370517479 0.307467634329 0.564270416331} Si32 55 0.0 1
14 {} {0.349038125541 0.383442478739 0.939433645891} Si33 56 0.0 1
14 {} {0.598365397576 0.307722512551 0.693421221197} Si34 57 0.0 1
14 {} {0.598982367442 0.385629620822 0.812264342125} Si35 58 0.0 1
14 {} {0.347836678773 0.536573481362 0.950780590969} Si36 59 0.0 1
14 {} {0.59697187569 0.538736582993 0.825073641768} Si37 60 0.0 1
14 {} {0.348994353695 0.463612716384 0.563565268299} Si38 61 0.0 1
14 {} {0.344701884336 0.228312633543 0.942741132686} Si39 62 0.0 1
14 {} {0.59963761373 0.463878623934 0.692169858367} Si40 63 0.0 1
14 {} {0.594698021808 0.229110981231 0.814957098069} Si41 64 0.0 1
8 {} {0.861641064412 0.589517414974 0.0444154818204} O13 65 0.0 1
1 {} {0.761947173066 0.593650441988 0.104884276858} H12 66 0.0 1
8 {} {0.593749569135 0.593702618319 0.743497034163} O14 67 0.0 1
14 {} {0.600648944928 0.657836541721 0.742805206681} Si42 68 0.0 1
8 {} {0.83380762644 0.176755948155 0.0410137730083} O15 69 0.0 1
1 {} {0.432635378968 0.173300599787 0.101269657374} H13 70 0.0 1
8 {} {0.583740773264 0.178134916402 0.714892733139} O16 71 0.0 1
1 {} {0.683067201917 0.174814256197 0.654780273021} H14 72 0.0 1
7 {} {0.460175018606 0.682792096467 0.638272203904} N 73 0.0 1
1 {} {0.45467479448 0.723967800747 0.640525338381} H16 74 0.0 1
9 {} {0.801798570465 0.673827669376 0.72134020668} F4 75 0.0 1
9 {} {0.375567350803 0.680330191913 0.391805927961} F5 76 0.0 1
9 {} {0.560709494086 0.68074631248 0.87703253234} F3 77 0.0 1
9 {} {0.131707449085 0.669161953284 0.54317205457} F1 78 0.0 1
9 {} {0.438102256006 0.792233238719 0.656148860414} F2 79 0.0 1
9 {} {0.572737754593 0.781523808129 0.540824628724} F6 80 0.0 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} {7.6631 25.3262 10.83726 90 90 90} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{7.6631 0 0} {0 25.3262 0} {0 0 10.83726}} {{0.130495491381 0 0} {0 0.0394848022996 0} {0 0 0.0922742464424}}
@end
@Columns AsymmetricBond
Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key int 0
Order int 0
@end
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@end
@Columns Bond
AsymmetricBond reference AsymmetricBond
Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
Key int 0
@end
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@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