iterations/neb0_image01_iter63.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image01
@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 {} {0.847967152631 0.306740789693 0.0634208059236} Si1 1 0.0 1
14 {} {0.848007603957 0.385099682344 0.444806871499} Si2 2 0.0 1
14 {} {0.0977923354026 0.306758609438 0.193329233871} Si3 3 0.0 1
14 {} {0.0978537040934 0.383036534435 0.318117647498} Si4 4 0.0 1
14 {} {0.853497200702 0.540643323313 0.435101537277} Si5 5 0.0 1
14 {} {0.102876088863 0.53707426529 0.3086164525} Si6 6 0.0 1
14 {} {0.84999214438 0.458198031414 0.0647018688398} Si7 7 0.0 1
14 {} {0.8443954887 0.228886008767 0.441998220375} Si8 8 0.0 1
14 {} {0.0989657105053 0.45818808314 0.193105123892} Si9 9 0.0 1
14 {} {0.0944190712161 0.228224465027 0.314251991733} Si10 10 0.0 1
8 {} {0.361946376595 0.593012079034 0.517967662976} O1 11 0.0 1
14 {} {0.344782834748 0.65700332019 0.521261293696} Si11 12 0.0 1
8 {} {0.111229700132 0.589570024257 0.213113659843} O2 13 0.0 1
1 {} {0.0115268580889 0.593118625422 0.152761082874} H1 14 0.0 1
8 {} {0.333673504411 0.177694975432 0.541550575034} O3 15 0.0 1
1 {} {0.932867213854 0.174502276393 0.601867799003} H2 16 0.0 1
8 {} {0.0834459250335 0.176579586417 0.216011275613} O4 17 0.0 1
1 {} {0.18242568928 0.173110620853 0.155806761753} H3 18 0.0 1
14 {} {0.847922251481 0.307366381456 0.564252345325} Si12 19 0.0 1
14 {} {0.849185342401 0.38318255145 0.939072881635} Si13 20 0.0 1
14 {} {0.0981101918978 0.307498397253 0.693162611335} Si14 21 0.0 1
14 {} {0.0989640676082 0.38537560843 0.812072748959} Si15 22 0.0 1
14 {} {0.85020685468 0.536921903102 0.949011563831} Si16 23 0.0 1
14 {} {0.0989074403489 0.540674443108 0.822717133666} Si17 24 0.0 1
14 {} {0.849664095528 0.463860853804 0.563131032491} Si18 25 0.0 1
14 {} {0.844349075531 0.228137259349 0.942666417622} Si19 26 0.0 1
14 {} {0.0986440171812 0.464070020109 0.693290595339} Si20 27 0.0 1
14 {} {0.0943876113868 0.228909092308 0.814918163275} Si21 28 0.0 1
8 {} {0.360986009001 0.588619740046 0.0462546921499} O5 29 0.0 1
1 {} {0.261367437803 0.593243989196 0.106225190226} H4 30 0.0 1
8 {} {0.111381098053 0.596300248345 0.74275825051} O6 31 0.0 1
1 {} {0.0138577047052 0.62145462483 0.740949737881} H5 32 0.0 1
8 {} {0.333403904764 0.176450505405 0.0410462641612} O7 33 0.0 1
1 {} {0.932526045228 0.173168641949 0.101300996285} H6 34 0.0 1
8 {} {0.0836457240628 0.177882952129 0.714951248744} O8 35 0.0 1
1 {} {0.182978434141 0.174536934291 0.654852229185} H7 36 0.0 1
14 {} {0.347745984335 0.30664327645 0.063509958263} Si22 37 0.0 1
14 {} {0.34830319828 0.384911970751 0.444390111302} Si23 38 0.0 1
14 {} {0.597853126411 0.306658080069 0.193150183683} Si24 39 0.0 1
14 {} {0.59842917924 0.382977316362 0.317693519245} Si25 40 0.0 1
14 {} {0.355206205149 0.538833211014 0.432812157542} Si26 41 0.0 1
14 {} {0.605605427441 0.536868252984 0.307166812323} Si27 42 0.0 1
14 {} {0.348683234405 0.457824989432 0.0658600853267} Si28 43 0.0 1
14 {} {0.344550040745 0.228838025037 0.441946174344} Si29 44 0.0 1
14 {} {0.600244486326 0.457996734446 0.191977584413} Si30 45 0.0 1
14 {} {0.594478164184 0.228151784018 0.314091694953} Si31 46 0.0 1
8 {} {0.843113278539 0.595701224508 0.51771202924} O9 47 0.0 1
1 {} {0.93948988174 0.620977492975 0.517544350951} H8 48 0.0 1
8 {} {0.613655478868 0.588968674501 0.210895632319} O10 49 0.0 1
1 {} {0.512407422348 0.592950854568 0.151846366716} H9 50 0.0 1
8 {} {0.833562912536 0.177777271258 0.541709629806} O11 51 0.0 1
1 {} {0.432905843398 0.174398130135 0.601741702065} H10 52 0.0 1
8 {} {0.583556288666 0.176461647951 0.215959988794} O12 53 0.0 1
1 {} {0.682502981036 0.17304956343 0.155716316542} H11 54 0.0 1
14 {} {0.348066957628 0.307303118931 0.564149503738} Si32 55 0.0 1
14 {} {0.348480811893 0.383054448493 0.939332651045} Si33 56 0.0 1
14 {} {0.597982572693 0.307407401094 0.693279327399} Si34 57 0.0 1
14 {} {0.598814490364 0.385138327054 0.812711415077} Si35 58 0.0 1
14 {} {0.347806521821 0.536487346506 0.950382250215} Si36 59 0.0 1
14 {} {0.597411622965 0.538612817702 0.824983080639} Si37 60 0.0 1
14 {} {0.349014032263 0.463252459835 0.563878927016} Si38 61 0.0 1
14 {} {0.344231697553 0.228083453741 0.942780793601} Si39 62 0.0 1
14 {} {0.599516041766 0.463430076242 0.692794550517} Si40 63 0.0 1
14 {} {0.594294719791 0.228881620854 0.815037275215} Si41 64 0.0 1
8 {} {0.861831352706 0.589401357257 0.0442671411272} O13 65 0.0 1
1 {} {0.76179019061 0.593326548804 0.104566090598} H12 66 0.0 1
8 {} {0.591930816438 0.593654700425 0.743098508322} O14 67 0.0 1
14 {} {0.603036517129 0.657746071126 0.74142980334} Si42 68 0.0 1
8 {} {0.833599152667 0.176531481564 0.0410080928613} O15 69 0.0 1
1 {} {0.432399318876 0.173044194642 0.101262284239} H13 70 0.0 1
8 {} {0.583589185607 0.177877578349 0.715030208688} O16 71 0.0 1
1 {} {0.682936584785 0.174589498882 0.654914475412} H14 72 0.0 1
7 {} {0.467487259561 0.683633316477 0.634638355102} N 73 0.0 1
1 {} {0.457051225783 0.724687594386 0.640576045883} H16 74 0.0 1
9 {} {0.806561682111 0.672048267363 0.720911384768} F4 75 0.0 1
9 {} {0.391378120051 0.680323590434 0.388354333673} F5 76 0.0 1
9 {} {0.562125500646 0.68086951511 0.875507652169} F3 77 0.0 1
9 {} {0.139233682453 0.670198201345 0.535800189754} F1 78 0.0 1
9 {} {0.425232038314 0.793602389211 0.664869037091} F2 79 0.0 1
9 {} {0.579795565504 0.7961650007 0.562539659298} 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
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@end
@Columns AsymmetricBond
Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key int 0
Order 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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@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