iterations/neb0_image05_iter10.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 {} {0.848673256574 0.30735850514 0.0629246417155} Si1 1 0.0 1
14 {} {0.849176319588 0.385217317432 0.444481626432} Si2 2 0.0 1
14 {} {0.0985574234446 0.307201669766 0.192717293555} Si3 3 0.0 1
14 {} {0.0988519318387 0.383284847145 0.317792926993} Si4 4 0.0 1
14 {} {0.857287192559 0.541453982084 0.43622203106} Si5 5 0.0 1
14 {} {0.103032068521 0.537370446121 0.306763096891} Si6 6 0.0 1
14 {} {0.847823183499 0.458636246693 0.0659965758932} Si7 7 0.0 1
14 {} {0.845030365274 0.229472813471 0.442070318065} Si8 8 0.0 1
14 {} {0.0991939015385 0.458395057817 0.192414570673} Si9 9 0.0 1
14 {} {0.0949248012771 0.228745410509 0.313985896415} Si10 10 0.0 1
8 {} {0.34451837133 0.592144453399 0.52449342625} O1 11 0.0 1
14 {} {0.33700203176 0.65659484685 0.523603767925} Si11 12 0.0 1
8 {} {0.112482008106 0.58963669104 0.210711024395} O2 13 0.0 1
1 {} {0.0123813729371 0.593747877189 0.15054296536} H1 14 0.0 1
8 {} {0.334052639724 0.177895259952 0.5409198647} O3 15 0.0 1
1 {} {0.933135574154 0.174940431396 0.601478540616} H2 16 0.0 1
8 {} {0.0838424552955 0.17709158114 0.215996323129} O4 17 0.0 1
1 {} {0.1828272456 0.173536930506 0.155849886702} H3 18 0.0 1
14 {} {0.848969386818 0.307850038389 0.564705326781} Si12 19 0.0 1
14 {} {0.849254058413 0.383946944669 0.938986315544} Si13 20 0.0 1
14 {} {0.0987667446985 0.308567517268 0.693993519049} Si14 21 0.0 1
14 {} {0.0998382995664 0.386883699075 0.812586535031} Si15 22 0.0 1
14 {} {0.851172214349 0.537021482742 0.949434124832} Si16 23 0.0 1
14 {} {0.0996663386363 0.538465003692 0.825909693165} Si17 24 0.0 1
14 {} {0.850679369122 0.464122633079 0.56156503312} Si18 25 0.0 1
14 {} {0.845054216651 0.228707420404 0.942609124981} Si19 26 0.0 1
14 {} {0.0999561456748 0.465218698331 0.69152157862} Si20 27 0.0 1
14 {} {0.0951423112957 0.229709337572 0.815003673186} Si21 28 0.0 1
8 {} {0.362326072621 0.58919647174 0.0464878600998} O5 29 0.0 1
1 {} {0.262240994642 0.593668996575 0.106543058652} H4 30 0.0 1
8 {} {0.118389845182 0.600304338063 0.762674561406} O6 31 0.0 1
1 {} {0.0559696926026 0.627468404614 0.718166160267} H5 32 0.0 1
8 {} {0.3339878561 0.177195989601 0.0410785702669} O7 33 0.0 1
1 {} {0.933019604275 0.173677051542 0.10122780411} H6 34 0.0 1
8 {} {0.0841944085327 0.17900208047 0.714402853418} O8 35 0.0 1
1 {} {0.18359781191 0.175361162593 0.654477567977} H7 36 0.0 1
14 {} {0.34861779239 0.307356395205 0.0630281098383} Si22 37 0.0 1
14 {} {0.349446716357 0.384724433323 0.443829419969} Si23 38 0.0 1
14 {} {0.598712659762 0.307454779556 0.192633945131} Si24 39 0.0 1
14 {} {0.599632954441 0.383598159545 0.317766693336} Si25 40 0.0 1
14 {} {0.352320414176 0.538652691438 0.43291468874} Si26 41 0.0 1
14 {} {0.606090538223 0.539784916231 0.310751537204} Si27 42 0.0 1
14 {} {0.351688576637 0.45845365714 0.0674024792616} Si28 43 0.0 1
14 {} {0.34493235665 0.229207802074 0.441940637583} Si29 44 0.0 1
14 {} {0.600790091864 0.459902387542 0.196683884401} Si30 45 0.0 1
14 {} {0.595017056075 0.22895594587 0.314005397198} Si31 46 0.0 1
8 {} {0.857365161209 0.593803417059 0.529649701312} O9 47 0.0 1
1 {} {0.947265931883 0.62134938744 0.527181490365} H8 48 0.0 1
8 {} {0.615760474422 0.590167544814 0.209387374084} O10 49 0.0 1
1 {} {0.513755731402 0.594282196659 0.150543171918} H9 50 0.0 1
8 {} {0.833919439395 0.178250655972 0.54128687493} O11 51 0.0 1
1 {} {0.433106036767 0.174543490651 0.601194206621} H10 52 0.0 1
8 {} {0.584178205663 0.177330452138 0.215885669685} O12 53 0.0 1
1 {} {0.683113645999 0.173762528827 0.15568236034} H11 54 0.0 1
14 {} {0.348418680256 0.307541693341 0.56464646567} Si32 55 0.0 1
14 {} {0.350044514573 0.384008562541 0.939389525068} Si33 56 0.0 1
14 {} {0.598663010389 0.308097278417 0.693316809751} Si34 57 0.0 1
14 {} {0.599590256294 0.386066761944 0.812240336506} Si35 58 0.0 1
14 {} {0.350690877528 0.53673999979 0.951243111855} Si36 59 0.0 1
14 {} {0.598893676478 0.540010814401 0.822588238304} Si37 60 0.0 1
14 {} {0.350370014727 0.463112540253 0.562268098742} Si38 61 0.0 1
14 {} {0.345067436598 0.228709961226 0.942724761119} Si39 62 0.0 1
14 {} {0.600593389071 0.464372768247 0.691388404349} Si40 63 0.0 1
14 {} {0.595001077031 0.229464175437 0.814922363253} Si41 64 0.0 1
8 {} {0.862138966499 0.589747654892 0.0440701771916} O13 65 0.0 1
1 {} {0.762779808799 0.593694282757 0.105065422949} H12 66 0.0 1
8 {} {0.592544593801 0.596025121527 0.742052973141} O14 67 0.0 1
14 {} {0.603359533917 0.659944192945 0.743406401135} Si42 68 0.0 1
8 {} {0.834107325289 0.177204817524 0.0409887532009} O15 69 0.0 1
1 {} {0.433008786504 0.173680480692 0.101210328024} H13 70 0.0 1
8 {} {0.58398930077 0.178643035507 0.714645898144} O16 71 0.0 1
1 {} {0.683311231062 0.175195583765 0.65456896622} H14 72 0.0 1
7 {} {0.464252897474 0.686919250037 0.633406866344} N 73 0.0 1
1 {} {0.444784044391 0.745543379573 0.647372305436} H16 74 0.0 1
9 {} {0.799740766913 0.676633735393 0.720957455476} F4 75 0.0 1
9 {} {0.336880692505 0.680826485615 0.385815538693} F5 76 0.0 1
9 {} {0.550021654408 0.68069402757 0.876113174361} F3 77 0.0 1
9 {} {0.140364024773 0.6667486891 0.563369386315} F1 78 0.0 1
9 {} {0.431218320395 0.78592635386 0.663991388639} F2 79 0.0 1
9 {} {0.565476502851 0.728210184606 0.510382398343} 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