iterations/neb0_image03_iter8.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image03
@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 {} {0.848265376819 0.307030796714 0.0630619503787} Si1 1 0.0 1
14 {} {0.848671499543 0.385124945251 0.44458487505} Si2 2 0.0 1
14 {} {0.0981241477391 0.306964800757 0.193041883187} Si3 3 0.0 1
14 {} {0.0984962643292 0.383104331943 0.317930115962} Si4 4 0.0 1
14 {} {0.855648801053 0.541170023691 0.435815971883} Si5 5 0.0 1
14 {} {0.103255624841 0.53724652465 0.307397252954} Si6 6 0.0 1
14 {} {0.848509395891 0.458263270791 0.0655335795145} Si7 7 0.0 1
14 {} {0.844622786231 0.229170579588 0.44212008948} Si8 8 0.0 1
14 {} {0.0990761390785 0.458265729969 0.192818143925} Si9 9 0.0 1
14 {} {0.0945761660776 0.228498646222 0.314027991536} Si10 10 0.0 1
8 {} {0.351159975555 0.592094083941 0.521723255435} O1 11 0.0 1
14 {} {0.345802104984 0.657165086829 0.525331433654} Si11 12 0.0 1
8 {} {0.112051549195 0.589525082572 0.211628232122} O2 13 0.0 1
1 {} {0.0121335357242 0.593472810414 0.151507348414} H1 14 0.0 1
8 {} {0.333687892444 0.17776646462 0.541230482954} O3 15 0.0 1
1 {} {0.93286650958 0.174742447945 0.601743272292} H2 16 0.0 1
8 {} {0.0835270213112 0.176855301352 0.216044221181} O4 17 0.0 1
1 {} {0.182500194321 0.17331645331 0.155868660278} H3 18 0.0 1
14 {} {0.848348930028 0.307600095262 0.564384862346} Si12 19 0.0 1
14 {} {0.849162650868 0.383518182637 0.938974738448} Si13 20 0.0 1
14 {} {0.0982840449089 0.308019186558 0.69366926865} Si14 21 0.0 1
14 {} {0.0993960844678 0.386145155774 0.812312790143} Si15 22 0.0 1
14 {} {0.850608567107 0.536836316187 0.949797815069} Si16 23 0.0 1
14 {} {0.0989339029319 0.539910775555 0.823579197011} Si17 24 0.0 1
14 {} {0.850191332117 0.464028473181 0.562057574716} Si18 25 0.0 1
14 {} {0.844614115091 0.228423403866 0.942786232316} Si19 26 0.0 1
14 {} {0.0994396501982 0.464671259824 0.692318936949} Si20 27 0.0 1
14 {} {0.0946587826707 0.229315715194 0.814949882045} Si21 28 0.0 1
8 {} {0.361360759436 0.588854281532 0.0461988366027} O5 29 0.0 1
1 {} {0.261741657633 0.593455800727 0.106436884205} H4 30 0.0 1
8 {} {0.118831068694 0.596084282843 0.754271550571} O6 31 0.0 1
1 {} {0.0337933768636 0.626522108309 0.727349897014} H5 32 0.0 1
8 {} {0.33358730732 0.176854337947 0.0410824295851} O7 33 0.0 1
1 {} {0.932641936245 0.17342476472 0.101349820837} H6 34 0.0 1
8 {} {0.0837950259769 0.178484001497 0.714692921768} O8 35 0.0 1
1 {} {0.183154832417 0.174971324763 0.654669725297} H7 36 0.0 1
14 {} {0.348105258776 0.307010398655 0.0631294035665} Si22 37 0.0 1
14 {} {0.348976694648 0.384729334069 0.444112408575} Si23 38 0.0 1
14 {} {0.598240952378 0.307024093192 0.192880251849} Si24 39 0.0 1
14 {} {0.599076823788 0.383195232327 0.317709506122} Si25 40 0.0 1
14 {} {0.353620445014 0.538930443302 0.43352786642} Si26 41 0.0 1
14 {} {0.605623260186 0.538540778883 0.309066496038} Si27 42 0.0 1
14 {} {0.350220360497 0.458130668108 0.0664675929696} Si28 43 0.0 1
14 {} {0.344643895337 0.228987565412 0.442057499025} Si29 44 0.0 1
14 {} {0.60022425638 0.459006180534 0.194819779469} Si30 45 0.0 1
14 {} {0.594645416722 0.228532053271 0.313891588083} Si31 46 0.0 1
8 {} {0.85066252864 0.594578785538 0.523559538706} O9 47 0.0 1
1 {} {0.94392492571 0.621216473336 0.523679430691} H8 48 0.0 1
8 {} {0.615031968267 0.589385985869 0.209461082516} O10 49 0.0 1
1 {} {0.513220882491 0.593639995489 0.15086095665} H9 50 0.0 1
8 {} {0.833631651574 0.178042784046 0.541535209056} O11 51 0.0 1
1 {} {0.432783687895 0.17444870327 0.601510626836} H10 52 0.0 1
8 {} {0.583800952118 0.176889011106 0.215891676591} O12 53 0.0 1
1 {} {0.68269792075 0.173383949905 0.155618456276} H11 54 0.0 1
14 {} {0.348134745756 0.307361547837 0.564362011799} Si32 55 0.0 1
14 {} {0.34930084706 0.383532284301 0.939265650788} Si33 56 0.0 1
14 {} {0.598233051772 0.307765750087 0.693402549581} Si34 57 0.0 1
14 {} {0.599232671562 0.385657933506 0.812351478138} Si35 58 0.0 1
14 {} {0.34929877858 0.53666434675 0.951137075855} Si36 59 0.0 1
14 {} {0.598145536191 0.539770526866 0.82256628581} Si37 60 0.0 1
14 {} {0.349793804814 0.463163541028 0.562716596251} Si38 61 0.0 1
14 {} {0.344564812321 0.228411903293 0.942871322648} Si39 62 0.0 1
14 {} {0.600110820404 0.463973024378 0.692104205429} Si40 63 0.0 1
14 {} {0.594561495342 0.229183711854 0.814945114151} Si41 64 0.0 1
8 {} {0.862006768147 0.589382219903 0.0441477011769} O13 65 0.0 1
1 {} {0.762449900129 0.59341969659 0.104948898782} H12 66 0.0 1
8 {} {0.592779097889 0.594679445856 0.742903813264} O14 67 0.0 1
14 {} {0.59999976265 0.659868783015 0.740114851562} Si42 68 0.0 1
8 {} {0.833775997785 0.176877253147 0.0410310825929} O15 69 0.0 1
1 {} {0.432603955203 0.173354521355 0.101241289821} H13 70 0.0 1
8 {} {0.583647520006 0.178305947881 0.714847129902} O16 71 0.0 1
1 {} {0.682954557507 0.174924612283 0.654724502577} H14 72 0.0 1
7 {} {0.465297795826 0.686138113361 0.635291261128} N 73 0.0 1
1 {} {0.454332465184 0.731413518263 0.641396146686} H16 74 0.0 1
9 {} {0.803423852122 0.67431841963 0.721455507235} F4 75 0.0 1
9 {} {0.362153539275 0.681035658767 0.385975753018} F5 76 0.0 1
9 {} {0.556131869524 0.680729711498 0.875899114935} F3 77 0.0 1
9 {} {0.142603447503 0.668261577137 0.550805356269} F1 78 0.0 1
9 {} {0.427880873639 0.792038500397 0.664793120538} F2 79 0.0 1
9 {} {0.567973821739 0.761632479096 0.536882020052} 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