iterations/neb0_image05_iter53.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image05
@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 {} {0.848702322256 0.307425718528 0.0635001026723} Si1 1 0.0 1
14 {} {0.849420118586 0.38518395778 0.444162601878} Si2 2 0.0 1
14 {} {0.0986671013505 0.307297249348 0.192502086364} Si3 3 0.0 1
14 {} {0.0987477561484 0.383487877535 0.318110179129} Si4 4 0.0 1
14 {} {0.855230679576 0.540344954383 0.436555974997} Si5 5 0.0 1
14 {} {0.102151971304 0.537241351454 0.307540793549} Si6 6 0.0 1
14 {} {0.84979999622 0.459080376377 0.0644473482293} Si7 7 0.0 1
14 {} {0.845134403042 0.229554210904 0.442022314261} Si8 8 0.0 1
14 {} {0.0991240730742 0.458583025245 0.191680005409} Si9 9 0.0 1
14 {} {0.0949953039429 0.228801454048 0.31409174086} Si10 10 0.0 1
8 {} {0.350206062177 0.59188494039 0.519627365199} O1 11 0.0 1
14 {} {0.328984755062 0.655074180698 0.516866973696} Si11 12 0.0 1
8 {} {0.111092986394 0.59020081845 0.212616002708} O2 13 0.0 1
1 {} {0.0122603321335 0.593113956724 0.151290324919} H1 14 0.0 1
8 {} {0.334381212363 0.177968638226 0.540803349478} O3 15 0.0 1
1 {} {0.933230739961 0.175094455552 0.601520218634} H2 16 0.0 1
8 {} {0.0840731434528 0.17696027455 0.216164739235} O4 17 0.0 1
1 {} {0.182853786226 0.173677540553 0.155793950299} H3 18 0.0 1
14 {} {0.849111495825 0.307884586466 0.565144595332} Si12 19 0.0 1
14 {} {0.849351832232 0.38392993102 0.938458442515} Si13 20 0.0 1
14 {} {0.0991411005994 0.308643439021 0.693465296206} Si14 21 0.0 1
14 {} {0.0996927768544 0.386927468063 0.813000693717} Si15 22 0.0 1
14 {} {0.850445875928 0.538243964867 0.946840148326} Si16 23 0.0 1
14 {} {0.104477937739 0.541784799213 0.82494153781} Si17 24 0.0 1
14 {} {0.850526806159 0.463739692871 0.56365219336} Si18 25 0.0 1
14 {} {0.845059690465 0.22877631292 0.942528186946} Si19 26 0.0 1
14 {} {0.0990532348005 0.465816808614 0.69270282943} Si20 27 0.0 1
14 {} {0.0952413814244 0.229697624551 0.815089430135} Si21 28 0.0 1
8 {} {0.363407644637 0.589194235906 0.0464060152841} O5 29 0.0 1
1 {} {0.263244641243 0.593539115246 0.105807039491} H4 30 0.0 1
8 {} {0.137200066987 0.60045438274 0.758411534164} O6 31 0.0 1
1 {} {0.0353745475494 0.6201840289 0.730620544112} H5 32 0.0 1
8 {} {0.334210617984 0.177043781301 0.0409093786361} O7 33 0.0 1
1 {} {0.933029905411 0.173786125334 0.101189670897} H6 34 0.0 1
8 {} {0.084454051738 0.178747480878 0.714653346844} O8 35 0.0 1
1 {} {0.183624556757 0.175434893344 0.654448440762} H7 36 0.0 1
14 {} {0.348731792577 0.307426046863 0.0635201077509} Si22 37 0.0 1
14 {} {0.34880209185 0.38538141377 0.443755842949} Si23 38 0.0 1
14 {} {0.598708800728 0.307464390373 0.192571596659} Si24 39 0.0 1
14 {} {0.599525487254 0.383666008425 0.318517105278} Si25 40 0.0 1
14 {} {0.353942628358 0.537383473809 0.430942135611} Si26 41 0.0 1
14 {} {0.60739778858 0.538197507784 0.308701950516} Si27 42 0.0 1
14 {} {0.350885144866 0.458252420842 0.0677488618826} Si28 43 0.0 1
14 {} {0.34502775683 0.229452647811 0.441865425275} Si29 44 0.0 1
14 {} {0.601695982331 0.459075696581 0.192915552802} Si30 45 0.0 1
14 {} {0.59508327403 0.22900105924 0.314231643155} Si31 46 0.0 1
8 {} {0.851675938625 0.593525225815 0.528937094145} O9 47 0.0 1
1 {} {0.940147920487 0.62085268757 0.517846522149} H8 48 0.0 1
8 {} {0.613182108297 0.590819222411 0.213152838648} O10 49 0.0 1
1 {} {0.513240123332 0.593361194883 0.152366934181} H9 50 0.0 1
8 {} {0.83421468065 0.178144072068 0.541134734816} O11 51 0.0 1
1 {} {0.433330938337 0.174795875124 0.601170970951} H10 52 0.0 1
8 {} {0.584365451882 0.177220761228 0.216136518141} O12 53 0.0 1
1 {} {0.683109579784 0.173932287811 0.155741383044} H11 54 0.0 1
14 {} {0.348659225472 0.307930952349 0.564648042494} Si32 55 0.0 1
14 {} {0.349566713861 0.383980372529 0.939019893537} Si33 56 0.0 1
14 {} {0.598691499378 0.30825703392 0.692936561544} Si34 57 0.0 1
14 {} {0.599215468693 0.38616575459 0.812946974308} Si35 58 0.0 1
14 {} {0.350118096351 0.536365291093 0.951747056074} Si36 59 0.0 1
14 {} {0.596533851516 0.539704655586 0.823741600198} Si37 60 0.0 1
14 {} {0.348822099344 0.463298573177 0.564693246246} Si38 61 0.0 1
14 {} {0.345166082347 0.228758298581 0.942651405555} Si39 62 0.0 1
14 {} {0.599894785487 0.464422562816 0.691173267037} Si40 63 0.0 1
14 {} {0.59502965409 0.229528872632 0.814912203577} Si41 64 0.0 1
8 {} {0.860698340289 0.590368099786 0.0441364734321} O13 65 0.0 1
1 {} {0.76177481737 0.593836205134 0.105244891471} H12 66 0.0 1
8 {} {0.589973297609 0.595701793064 0.741056300283} O14 67 0.0 1
14 {} {0.608740430452 0.658734702581 0.736171903031} Si42 68 0.0 1
8 {} {0.834256637292 0.177066993616 0.0407981564662} O15 69 0.0 1
1 {} {0.432981606224 0.17381362365 0.101299310714} H13 70 0.0 1
8 {} {0.584297071092 0.17845647031 0.714855913774} O16 71 0.0 1
1 {} {0.683413253501 0.175272390848 0.654564946062} H14 72 0.0 1
7 {} {0.481398047536 0.685700325206 0.615102046989} N 73 0.0 1
1 {} {0.421847705515 0.755225466031 0.663438800781} H16 74 0.0 1
9 {} {0.804592359233 0.678164273189 0.717315265765} F4 75 0.0 1
9 {} {0.342491901089 0.680128466018 0.382980852382} F5 76 0.0 1
9 {} {0.542442495489 0.684242564996 0.861487688149} F3 77 0.0 1
9 {} {0.136763299141 0.671034019412 0.561632315093} F1 78 0.0 1
9 {} {0.413909273262 0.791994531436 0.682351720159} F2 79 0.0 1
9 {} {0.605992172473 0.713526374831 0.534521878964} 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
@data
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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