iterations/neb0_image03_iter45.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 {} {0.848374427873 0.307102895414 0.0630028163322} Si1 1 0.0 1
14 {} {0.848894711083 0.385152858526 0.444817837693} Si2 2 0.0 1
14 {} {0.0983554276163 0.307015487021 0.192945008617} Si3 3 0.0 1
14 {} {0.0986521868754 0.383193320026 0.317821526547} Si4 4 0.0 1
14 {} {0.85570045185 0.541221402945 0.436676542006} Si5 5 0.0 1
14 {} {0.103737874599 0.537606759397 0.307755879253} Si6 6 0.0 1
14 {} {0.849895950974 0.458779999366 0.0647011692541} Si7 7 0.0 1
14 {} {0.845062389965 0.229353321112 0.442162233089} Si8 8 0.0 1
14 {} {0.0998148381657 0.458548347286 0.193281291833} Si9 9 0.0 1
14 {} {0.0949262138905 0.228589148498 0.313921884501} Si10 10 0.0 1
8 {} {0.3560412864 0.593204712816 0.52188027346} O1 11 0.0 1
14 {} {0.331626977358 0.657053912839 0.52946355645} Si11 12 0.0 1
8 {} {0.111483801451 0.589707821994 0.211707627824} O2 13 0.0 1
1 {} {0.0118023117483 0.593337110417 0.151227652375} H1 14 0.0 1
8 {} {0.334047716294 0.177843962246 0.541122526955} O3 15 0.0 1
1 {} {0.933153516624 0.174784090535 0.601542512281} H2 16 0.0 1
8 {} {0.0837318079403 0.176871037511 0.215972713625} O4 17 0.0 1
1 {} {0.182768406914 0.173367544721 0.155841321709} H3 18 0.0 1
14 {} {0.848811035692 0.30768602528 0.564555582485} Si12 19 0.0 1
14 {} {0.849106734348 0.383652040727 0.939144932801} Si13 20 0.0 1
14 {} {0.0988648903807 0.308192323351 0.693812523375} Si14 21 0.0 1
14 {} {0.0995676624405 0.386484993466 0.812335198296} Si15 22 0.0 1
14 {} {0.849747409127 0.537612820035 0.948543504154} Si16 23 0.0 1
14 {} {0.101293048796 0.542235575154 0.8230794827} Si17 24 0.0 1
14 {} {0.850177747811 0.464072671868 0.562574014745} Si18 25 0.0 1
14 {} {0.845046898498 0.228535473981 0.942702711562} Si19 26 0.0 1
14 {} {0.0991375516226 0.465468645335 0.693425445503} Si20 27 0.0 1
14 {} {0.0951450454564 0.229384854019 0.814887706387} Si21 28 0.0 1
8 {} {0.362732853734 0.588688812201 0.0467102180906} O5 29 0.0 1
1 {} {0.262563118177 0.593647619269 0.106054862847} H4 30 0.0 1
8 {} {0.12964503878 0.59889452377 0.753740211798} O6 31 0.0 1
1 {} {0.0314223810844 0.62224835244 0.734203976482} H5 32 0.0 1
8 {} {0.333860172709 0.176916575833 0.0410751921712} O7 33 0.0 1
1 {} {0.932965190458 0.173469141173 0.101190923583} H6 34 0.0 1
8 {} {0.0840654155089 0.178541018696 0.714487651713} O8 35 0.0 1
1 {} {0.183511573497 0.175032247664 0.654522122735} H7 36 0.0 1
14 {} {0.348397115046 0.307091331584 0.0630309371363} Si22 37 0.0 1
14 {} {0.348799727039 0.38537483796 0.444747245743} Si23 38 0.0 1
14 {} {0.598376804639 0.307064667285 0.19287312931} Si24 39 0.0 1
14 {} {0.599023072761 0.383211966555 0.317851736942} Si25 40 0.0 1
14 {} {0.354621519656 0.53997521083 0.433756098604} Si26 41 0.0 1
14 {} {0.606087495882 0.538441179087 0.30864013224} Si27 42 0.0 1
14 {} {0.350330787835 0.458393377368 0.0662647577575} Si28 43 0.0 1
14 {} {0.345046380641 0.229157931396 0.442016260327} Si29 44 0.0 1
14 {} {0.600847523069 0.458997667967 0.194320961411} Si30 45 0.0 1
14 {} {0.595083187552 0.228707316982 0.313954272834} Si31 46 0.0 1
8 {} {0.853495882492 0.593797267903 0.526439537266} O9 47 0.0 1
1 {} {0.942004144964 0.621820391183 0.520378307914} H8 48 0.0 1
8 {} {0.614188582063 0.590056212523 0.211565626445} O10 49 0.0 1
1 {} {0.51327639481 0.593862894356 0.152189732751} H9 50 0.0 1
8 {} {0.833871428025 0.178099864952 0.5413996401} O11 51 0.0 1
1 {} {0.433243532182 0.174466476597 0.601299036139} H10 52 0.0 1
8 {} {0.584041944328 0.177029735686 0.21591908411} O12 53 0.0 1
1 {} {0.683011943284 0.173533606074 0.155735769807} H11 54 0.0 1
14 {} {0.348617428502 0.307671061334 0.56424998882} Si32 55 0.0 1
14 {} {0.349494144435 0.383709293155 0.939593655357} Si33 56 0.0 1
14 {} {0.598599820074 0.307944776239 0.693576225278} Si34 57 0.0 1
14 {} {0.599065503459 0.385915976231 0.812134186549} Si35 58 0.0 1
14 {} {0.348406417093 0.536677740128 0.951241231367} Si36 59 0.0 1
14 {} {0.596705613234 0.539543766027 0.824188104445} Si37 60 0.0 1
14 {} {0.349102301552 0.46418998978 0.562838797411} Si38 61 0.0 1
14 {} {0.345107897019 0.228498229364 0.942768580602} Si39 62 0.0 1
14 {} {0.599631116464 0.46430976499 0.692297217506} Si40 63 0.0 1
14 {} {0.59507566014 0.229284544288 0.814792381903} Si41 64 0.0 1
8 {} {0.86157631764 0.589588960684 0.0447802855182} O13 65 0.0 1
1 {} {0.761967085018 0.594125629006 0.105000395061} H12 66 0.0 1
8 {} {0.594995804719 0.594461979341 0.743359150273} O14 67 0.0 1
14 {} {0.596654030356 0.658887898149 0.743217632411} Si42 68 0.0 1
8 {} {0.833981488284 0.176955905621 0.0409931590092} O15 69 0.0 1
1 {} {0.432882534296 0.173464270135 0.101230136379} H13 70 0.0 1
8 {} {0.583951250312 0.178331096773 0.714724161139} O16 71 0.0 1
1 {} {0.683305101215 0.174932846269 0.654652065202} H14 72 0.0 1
7 {} {0.452507240485 0.683287924771 0.642801328987} N 73 0.0 1
1 {} {0.441289624067 0.726640058166 0.649722756209} H16 74 0.0 1
9 {} {0.796983440128 0.675022891981 0.720476784144} F4 75 0.0 1
9 {} {0.362055431518 0.679739011603 0.393477528708} F5 76 0.0 1
9 {} {0.560422494857 0.680091170314 0.879574867638} F3 77 0.0 1
9 {} {0.124970219196 0.668260004795 0.548921609429} F1 78 0.0 1
9 {} {0.451154628607 0.783625910773 0.64378300838} F2 79 0.0 1
9 {} {0.578058498408 0.766694226876 0.514583231564} 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