iterations/neb0_image05_iter31.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 {} {0.848588903138 0.307317837179 0.063336828338} Si1 1 0.0 1
14 {} {0.84913066338 0.38515641605 0.444026979269} Si2 2 0.0 1
14 {} {0.098559798766 0.307126715235 0.192441289447} Si3 3 0.0 1
14 {} {0.0986218631657 0.383313978363 0.318148199646} Si4 4 0.0 1
14 {} {0.855917918768 0.540934097347 0.435971991571} Si5 5 0.0 1
14 {} {0.103184893632 0.537412399494 0.307731769615} Si6 6 0.0 1
14 {} {0.848363502381 0.458597667702 0.0661422448772} Si7 7 0.0 1
14 {} {0.845127436851 0.229497775655 0.441969631054} Si8 8 0.0 1
14 {} {0.0994654010331 0.458474477258 0.191622688183} Si9 9 0.0 1
14 {} {0.0949515124895 0.228733786834 0.314107324228} Si10 10 0.0 1
8 {} {0.35579299047 0.593978703997 0.518835264052} O1 11 0.0 1
14 {} {0.325053391846 0.656193283573 0.520297087232} Si11 12 0.0 1
8 {} {0.111844832386 0.589970566434 0.211472662604} O2 13 0.0 1
1 {} {0.0123439162952 0.593399102879 0.150781211654} H1 14 0.0 1
8 {} {0.334108844715 0.17786279489 0.540986749694} O3 15 0.0 1
1 {} {0.933185127922 0.174971431697 0.601483745639} H2 16 0.0 1
8 {} {0.0838051103592 0.176955280092 0.215927574309} O4 17 0.0 1
1 {} {0.182845291362 0.173556379298 0.15583575115} H3 18 0.0 1
14 {} {0.84901499857 0.307793177384 0.565070064704} Si12 19 0.0 1
14 {} {0.849219749473 0.383888974866 0.938645433453} Si13 20 0.0 1
14 {} {0.0988067619868 0.308382089518 0.693602361013} Si14 21 0.0 1
14 {} {0.0996518619552 0.386571742253 0.813358125461} Si15 22 0.0 1
14 {} {0.84925138337 0.537393052807 0.948035879267} Si16 23 0.0 1
14 {} {0.0999781774795 0.541742184153 0.824410693075} Si17 24 0.0 1
14 {} {0.850404976097 0.464013862075 0.562437758946} Si18 25 0.0 1
14 {} {0.845138383004 0.228708919575 0.942457076033} Si19 26 0.0 1
14 {} {0.099116411645 0.465492560573 0.691953374634} Si20 27 0.0 1
14 {} {0.0952184037373 0.229639626799 0.815100622394} Si21 28 0.0 1
8 {} {0.363408161752 0.589085331882 0.0464128078756} O5 29 0.0 1
1 {} {0.262826820718 0.593466719793 0.105605339946} H4 30 0.0 1
8 {} {0.135467842272 0.601389266964 0.760534956982} O6 31 0.0 1
1 {} {0.0430334260771 0.622376206524 0.72584863578} H5 32 0.0 1
8 {} {0.333935457149 0.177042508206 0.0411052895716} O7 33 0.0 1
1 {} {0.933028031824 0.173673854402 0.101182750964} H6 34 0.0 1
8 {} {0.0841421636739 0.178787353701 0.714364234494} O8 35 0.0 1
1 {} {0.183596123959 0.175332145677 0.654481832649} H7 36 0.0 1
14 {} {0.34870192929 0.307307851625 0.0633910609847} Si22 37 0.0 1
14 {} {0.349249082167 0.384994077242 0.443375294754} Si23 38 0.0 1
14 {} {0.598679295207 0.307400639118 0.192516819369} Si24 39 0.0 1
14 {} {0.599695927141 0.383402139723 0.318572805447} Si25 40 0.0 1
14 {} {0.35435056886 0.539276568892 0.432498865468} Si26 41 0.0 1
14 {} {0.606504366048 0.538816759502 0.309795125302} Si27 42 0.0 1
14 {} {0.351342063281 0.458567966942 0.0675877733411} Si28 43 0.0 1
14 {} {0.345019972682 0.229278287486 0.441783492319} Si29 44 0.0 1
14 {} {0.600746403476 0.45923662341 0.194507863583} Si30 45 0.0 1
14 {} {0.595123742325 0.228986406604 0.314135760114} Si31 46 0.0 1
8 {} {0.854082175238 0.594067379317 0.52928108816} O9 47 0.0 1
1 {} {0.94379147318 0.620906940342 0.522042051192} H8 48 0.0 1
8 {} {0.613755985434 0.590615792189 0.211921520181} O10 49 0.0 1
1 {} {0.513562574326 0.59374219968 0.15143393507} H9 50 0.0 1
8 {} {0.833931929461 0.178153109369 0.541348754137} O11 51 0.0 1
1 {} {0.433233205214 0.174605563618 0.601172174624} H10 52 0.0 1
8 {} {0.584144713738 0.177225641486 0.215889834523} O12 53 0.0 1
1 {} {0.683093030857 0.173783428522 0.155729769044} H11 54 0.0 1
14 {} {0.348479325856 0.307591600074 0.564935009027} Si32 55 0.0 1
14 {} {0.349881097655 0.384036318538 0.93923009896} Si33 56 0.0 1
14 {} {0.598735885366 0.308062339293 0.692990923458} Si34 57 0.0 1
14 {} {0.599446607794 0.386074778854 0.812802646057} Si35 58 0.0 1
14 {} {0.347826194325 0.536653403313 0.95038182705} Si36 59 0.0 1
14 {} {0.596378618443 0.539785848028 0.824172090203} Si37 60 0.0 1
14 {} {0.349847559818 0.463692887155 0.563674669365} Si38 61 0.0 1
14 {} {0.345134438325 0.228703125636 0.942608677737} Si39 62 0.0 1
14 {} {0.600599828085 0.464574462894 0.691388126822} Si40 63 0.0 1
14 {} {0.595066208354 0.229437184964 0.815027290635} Si41 64 0.0 1
8 {} {0.86190663516 0.589814752292 0.0442432330922} O13 65 0.0 1
1 {} {0.762592403271 0.593784202644 0.10478417446} H12 66 0.0 1
8 {} {0.591359744138 0.596595671692 0.742576652186} O14 67 0.0 1
14 {} {0.607784342883 0.659299013377 0.739154364869} Si42 68 0.0 1
8 {} {0.834052493194 0.177080866716 0.0410229125338} O15 69 0.0 1
1 {} {0.4329676411 0.173691677448 0.101217464985} H13 70 0.0 1
8 {} {0.583980940352 0.178473759843 0.71459324929} O16 71 0.0 1
1 {} {0.683364582077 0.175172250109 0.654580535584} H14 72 0.0 1
7 {} {0.481400528171 0.68750557119 0.614732684535} N 73 0.0 1
1 {} {0.432521475879 0.75239256882 0.655411836131} H16 74 0.0 1
9 {} {0.804071492067 0.677643308689 0.719865423899} F4 75 0.0 1
9 {} {0.34240749098 0.677779990378 0.384564590845} F5 76 0.0 1
9 {} {0.548900602466 0.68141095083 0.870038347463} F3 77 0.0 1
9 {} {0.129346945787 0.66942181627 0.563383961173} F1 78 0.0 1
9 {} {0.420840165597 0.788286115343 0.676133046747} F2 79 0.0 1
9 {} {0.582010423774 0.718870202374 0.528027256129} 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