iterations/neb0_image05_iter27.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 {} {0.848613022723 0.307324971353 0.0631612054168} Si1 1 0.0 1
14 {} {0.84913960669 0.385168424785 0.44428523826} Si2 2 0.0 1
14 {} {0.0985668057325 0.307129581975 0.192587148699} Si3 3 0.0 1
14 {} {0.0986343985662 0.383307900032 0.317892356786} Si4 4 0.0 1
14 {} {0.856341087287 0.541226408365 0.436248199555} Si5 5 0.0 1
14 {} {0.103070395946 0.537397358086 0.307384875376} Si6 6 0.0 1
14 {} {0.84800869799 0.458585724042 0.0661744269383} Si7 7 0.0 1
14 {} {0.845125348594 0.229481232765 0.442055688372} Si8 8 0.0 1
14 {} {0.0993564583996 0.458454022309 0.191806962611} Si9 9 0.0 1
14 {} {0.0949492335333 0.228718402756 0.314018126589} Si10 10 0.0 1
8 {} {0.355431795823 0.594630121088 0.518779822471} O1 11 0.0 1
14 {} {0.324006932126 0.656180038938 0.521068217066} Si11 12 0.0 1
8 {} {0.111972202293 0.589854421867 0.211363911484} O2 13 0.0 1
1 {} {0.0123700987459 0.593487507482 0.150696009473} H1 14 0.0 1
8 {} {0.334068145485 0.177897829164 0.540921952371} O3 15 0.0 1
1 {} {0.933203056408 0.174958064751 0.601483678726} H2 16 0.0 1
8 {} {0.0837657301089 0.177009083019 0.215968524442} O4 17 0.0 1
1 {} {0.182878519033 0.173544949687 0.155827866149} H3 18 0.0 1
14 {} {0.849019090093 0.3077996572 0.564888174858} Si12 19 0.0 1
14 {} {0.84923526397 0.383938333438 0.938930708943} Si13 20 0.0 1
14 {} {0.0987918032032 0.30841588529 0.693828124231} Si14 21 0.0 1
14 {} {0.0996806414099 0.386576519002 0.813024570111} Si15 22 0.0 1
14 {} {0.848914587589 0.537277161659 0.94855076685} Si16 23 0.0 1
14 {} {0.0996971644386 0.542457607153 0.823718152559} Si17 24 0.0 1
14 {} {0.850423914442 0.464027707456 0.562046547657} Si18 25 0.0 1
14 {} {0.845146842397 0.228692608868 0.942539800344} Si19 26 0.0 1
14 {} {0.099209147327 0.465172546838 0.691682476184} Si20 27 0.0 1
14 {} {0.0952234726988 0.229649888518 0.814990473731} Si21 28 0.0 1
8 {} {0.363293406875 0.589020714038 0.0463322318697} O5 29 0.0 1
1 {} {0.26266113986 0.593508420646 0.105707089563} H4 30 0.0 1
8 {} {0.133383855788 0.600510743142 0.762458020084} O6 31 0.0 1
1 {} {0.0454365752106 0.62324790517 0.724016755735} H5 32 0.0 1
8 {} {0.333901106718 0.177098482332 0.0410651239843} O7 33 0.0 1
1 {} {0.933064640961 0.173666247769 0.101197944219} H6 34 0.0 1
8 {} {0.0841067615457 0.178861994659 0.714396357992} O8 35 0.0 1
1 {} {0.183628646504 0.175333986318 0.654471717936} H7 36 0.0 1
14 {} {0.34868891128 0.307311968565 0.0632208645003} Si22 37 0.0 1
14 {} {0.349330876759 0.384901349977 0.443609970205} Si23 38 0.0 1
14 {} {0.598701688054 0.307430030316 0.192649122307} Si24 39 0.0 1
14 {} {0.599727981175 0.383455526448 0.318293949544} Si25 40 0.0 1
14 {} {0.353988465841 0.539510111549 0.432810332439} Si26 41 0.0 1
14 {} {0.606544905369 0.538956028631 0.309772777149} Si27 42 0.0 1
14 {} {0.35156439202 0.458592044234 0.0675143691242} Si28 43 0.0 1
14 {} {0.345014857552 0.229248245025 0.441880417075} Si29 44 0.0 1
14 {} {0.600804884034 0.459330676673 0.195061757668} Si30 45 0.0 1
14 {} {0.595119690122 0.228970262427 0.31404815083} Si31 46 0.0 1
8 {} {0.854384909871 0.593850704995 0.529252147848} O9 47 0.0 1
1 {} {0.944929231785 0.621044177345 0.523019669949} H8 48 0.0 1
8 {} {0.613872314096 0.590530387582 0.211718450018} O10 49 0.0 1
1 {} {0.51366830193 0.593864648197 0.151206009221} H9 50 0.0 1
8 {} {0.833893614286 0.1782030745 0.541291185502} O11 51 0.0 1
1 {} {0.433237837626 0.174581620461 0.601176247022} H10 52 0.0 1
8 {} {0.584113387652 0.177281394093 0.215923706599} O12 53 0.0 1
1 {} {0.683130436023 0.173772331994 0.155710501896} H11 54 0.0 1
14 {} {0.348455925511 0.307563231967 0.564785938387} Si32 55 0.0 1
14 {} {0.349920480672 0.384054779713 0.939475841337} Si33 56 0.0 1
14 {} {0.598730295895 0.308061505171 0.693169014977} Si34 57 0.0 1
14 {} {0.599504930557 0.386077279057 0.812457689884} Si35 58 0.0 1
14 {} {0.34853723719 0.536726513193 0.950462778699} Si36 59 0.0 1
14 {} {0.596914236322 0.539786751533 0.824254390876} Si37 60 0.0 1
14 {} {0.350081604306 0.463508746391 0.563313888455} Si38 61 0.0 1
14 {} {0.345127251596 0.228690864484 0.942694686366} Si39 62 0.0 1
14 {} {0.600696208178 0.464560725625 0.691604070084} Si40 63 0.0 1
14 {} {0.595073043635 0.229428432649 0.814927906325} Si41 64 0.0 1
8 {} {0.862036203938 0.589695122275 0.0441572794129} O13 65 0.0 1
1 {} {0.762889596545 0.59374761445 0.104598110648} H12 66 0.0 1
8 {} {0.591565051999 0.596608964466 0.742641800675} O14 67 0.0 1
14 {} {0.607488026408 0.659688161279 0.740568384631} Si42 68 0.0 1
8 {} {0.834015219686 0.177133270786 0.040984672902} O15 69 0.0 1
1 {} {0.433008945989 0.173683439473 0.10122278587} H13 70 0.0 1
8 {} {0.5839397195 0.178533951532 0.714630846388} O16 71 0.0 1
1 {} {0.683388371171 0.175169572991 0.654566251648} H14 72 0.0 1
7 {} {0.478355687082 0.686546014195 0.618849268865} N 73 0.0 1
1 {} {0.434427826549 0.751364556455 0.65364846705} H16 74 0.0 1
9 {} {0.803082482041 0.677449604386 0.72017160022} F4 75 0.0 1
9 {} {0.341537896313 0.6775222928 0.384592051945} F5 76 0.0 1
9 {} {0.549440389072 0.680974105639 0.87111171182} F3 77 0.0 1
9 {} {0.129324672116 0.668882876006 0.564150627462} F1 78 0.0 1
9 {} {0.422752900831 0.788341061377 0.674582666837} F2 79 0.0 1
9 {} {0.580712161222 0.720187840876 0.522899697489} 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