iterations/neb0_image02_iter52.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 {} {0.848231507819 0.306932606581 0.0632161814384} Si1 1 0.0 1
14 {} {0.848521809123 0.385162446299 0.444828647666} Si2 2 0.0 1
14 {} {0.0980965997854 0.306881212059 0.193062694204} Si3 3 0.0 1
14 {} {0.0983122939034 0.383150808661 0.317908586701} Si4 4 0.0 1
14 {} {0.854696201243 0.540912440421 0.435600387067} Si5 5 0.0 1
14 {} {0.103070355442 0.537317378042 0.308134278739} Si6 6 0.0 1
14 {} {0.850056870364 0.458518192728 0.0647586188359} Si7 7 0.0 1
14 {} {0.844689597027 0.229114555378 0.442048334259} Si8 8 0.0 1
14 {} {0.0994256146802 0.458406519139 0.19305808073} Si9 9 0.0 1
14 {} {0.0946289554196 0.228397468128 0.314160858731} Si10 10 0.0 1
8 {} {0.357833909071 0.592402136599 0.5196101212} O1 11 0.0 1
14 {} {0.337541986425 0.65632324369 0.525124051646} Si11 12 0.0 1
8 {} {0.111519706903 0.589701708108 0.212406121053} O2 13 0.0 1
1 {} {0.0117606690738 0.593164581334 0.151992500258} H1 14 0.0 1
8 {} {0.33384637542 0.177749880734 0.541316802642} O3 15 0.0 1
1 {} {0.932982220952 0.17468834784 0.601761644493} H2 16 0.0 1
8 {} {0.0835981062364 0.176715875764 0.216016317903} O4 17 0.0 1
1 {} {0.182588749511 0.173277918098 0.155824259249} H3 18 0.0 1
14 {} {0.848473178547 0.30753655035 0.564473927942} Si12 19 0.0 1
14 {} {0.849170033349 0.383476501312 0.93905979051} Si13 20 0.0 1
14 {} {0.0985614117052 0.307879641452 0.693510699941} Si14 21 0.0 1
14 {} {0.0992914004136 0.38599427243 0.812169338417} Si15 22 0.0 1
14 {} {0.850326685453 0.53725511694 0.948672171313} Si16 23 0.0 1
14 {} {0.10017391023 0.541155581561 0.823294158861} Si17 24 0.0 1
14 {} {0.850083053501 0.464030915274 0.562851689902} Si18 25 0.0 1
14 {} {0.844733695935 0.228340742635 0.942631502897} Si19 26 0.0 1
14 {} {0.0988641161252 0.464841666462 0.693232133798} Si20 27 0.0 1
14 {} {0.0948077157592 0.229163952814 0.814987784069} Si21 28 0.0 1
8 {} {0.361925922986 0.588733853454 0.0464012639114} O5 29 0.0 1
1 {} {0.261990292128 0.593390852819 0.106100435211} H4 30 0.0 1
8 {} {0.120955094404 0.597817311659 0.747750124289} O6 31 0.0 1
1 {} {0.0228767925933 0.622031942177 0.737823104539} H5 32 0.0 1
8 {} {0.333690065534 0.176709591452 0.0410523311314} O7 33 0.0 1
1 {} {0.932743226998 0.173363724616 0.101292892493} H6 34 0.0 1
8 {} {0.083875680492 0.178229097871 0.714760920025} O8 35 0.0 1
1 {} {0.183224199435 0.174830452597 0.654687626542} H7 36 0.0 1
14 {} {0.348045330011 0.306892766764 0.0632500973142} Si22 37 0.0 1
14 {} {0.348494249088 0.385119635849 0.444628062646} Si23 38 0.0 1
14 {} {0.598125872252 0.306858371541 0.192899130006} Si24 39 0.0 1
14 {} {0.598719556953 0.383113454917 0.317778351672} Si25 40 0.0 1
14 {} {0.354874615267 0.538815680324 0.432440514833} Si26 41 0.0 1
14 {} {0.606215033023 0.537626264334 0.307951463542} Si27 42 0.0 1
14 {} {0.349632341738 0.458139451114 0.0662057679375} Si28 43 0.0 1
14 {} {0.344727923079 0.229000146687 0.441973055868} Si29 44 0.0 1
14 {} {0.60068626284 0.458551671897 0.193088697622} Si30 45 0.0 1
14 {} {0.59469158318 0.228433233275 0.314092008038} Si31 46 0.0 1
8 {} {0.848107966136 0.594856954443 0.522163570149} O9 47 0.0 1
1 {} {0.941681589608 0.621196389808 0.519361876042} H8 48 0.0 1
8 {} {0.613904541377 0.58954964667 0.211257289797} O10 49 0.0 1
1 {} {0.512819951334 0.593321622374 0.151920788814} H9 50 0.0 1
8 {} {0.833713353537 0.177938273294 0.541576178251} O11 51 0.0 1
1 {} {0.43302152831 0.17446491768 0.60154579415} H10 52 0.0 1
8 {} {0.583796100059 0.176746834359 0.215965658148} O12 53 0.0 1
1 {} {0.682736037567 0.173337158872 0.155723471681} H11 54 0.0 1
14 {} {0.348387729765 0.307479887177 0.564266837201} Si32 55 0.0 1
14 {} {0.349018612414 0.383448541802 0.939397771323} Si33 56 0.0 1
14 {} {0.598365577063 0.307717558481 0.69340987118} Si34 57 0.0 1
14 {} {0.599002629976 0.385602142677 0.812302008443} Si35 58 0.0 1
14 {} {0.347973202411 0.536536673612 0.950823612147} Si36 59 0.0 1
14 {} {0.597178410638 0.538616348135 0.825222376946} Si37 60 0.0 1
14 {} {0.348947006611 0.463541571124 0.56358581538} Si38 61 0.0 1
14 {} {0.344714337172 0.228314479488 0.942722634476} Si39 62 0.0 1
14 {} {0.599623900277 0.46383334893 0.692176862084} Si40 63 0.0 1
14 {} {0.594699681649 0.229114136681 0.814964191018} Si41 64 0.0 1
8 {} {0.861666416199 0.589563102461 0.0444070094485} O13 65 0.0 1
1 {} {0.761877861129 0.593660220638 0.104882190431} H12 66 0.0 1
8 {} {0.593748331531 0.593660161678 0.743582062627} O14 67 0.0 1
14 {} {0.600425013405 0.657844762425 0.742885320713} Si42 68 0.0 1
8 {} {0.833817997216 0.17675597177 0.0410118661088} O15 69 0.0 1
1 {} {0.432659006148 0.173303431413 0.101278338103} H13 70 0.0 1
8 {} {0.583761597317 0.17813403058 0.714894726119} O16 71 0.0 1
1 {} {0.683088348884 0.174814342395 0.654774934289} H14 72 0.0 1
7 {} {0.45999108983 0.682934825638 0.638176331974} N 73 0.0 1
1 {} {0.454327165257 0.724044340491 0.640809085424} H16 74 0.0 1
9 {} {0.801722782359 0.673804256541 0.721130325321} F4 75 0.0 1
9 {} {0.37564961717 0.680385686492 0.391964922265} F5 76 0.0 1
9 {} {0.560688580152 0.680647650927 0.877298524766} F3 77 0.0 1
9 {} {0.131895970518 0.669018455023 0.542902824361} F1 78 0.0 1
9 {} {0.438524334034 0.792239750437 0.655763984276} F2 79 0.0 1
9 {} {0.573125581764 0.781857061801 0.54021478688} 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