iterations/neb0_image05_iter54.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 {} {0.848718993859 0.307440788771 0.0634859942928} Si1 1 0.0 1
14 {} {0.849423189115 0.385191126516 0.444202638304} Si2 2 0.0 1
14 {} {0.0986826931249 0.307311019098 0.1925439429} Si3 3 0.0 1
14 {} {0.0987406315568 0.383510867897 0.318097012153} Si4 4 0.0 1
14 {} {0.855172599134 0.540241822863 0.436547416041} Si5 5 0.0 1
14 {} {0.101968788244 0.537177512438 0.307526690138} Si6 6 0.0 1
14 {} {0.849900069356 0.459141774317 0.0642170555009} Si7 7 0.0 1
14 {} {0.84513697138 0.229567314609 0.44202151726} Si8 8 0.0 1
14 {} {0.0989979277662 0.458589307697 0.191650682253} Si9 9 0.0 1
14 {} {0.0950041966513 0.228817098737 0.314104407478} Si10 10 0.0 1
8 {} {0.349492147555 0.591903949727 0.51924526774} O1 11 0.0 1
14 {} {0.329457782123 0.654935308045 0.516665326541} Si11 12 0.0 1
8 {} {0.110996750837 0.590209926659 0.212720233075} O2 13 0.0 1
1 {} {0.0122279725814 0.593110823831 0.151357290449} H1 14 0.0 1
8 {} {0.334401065903 0.17799124751 0.540791079846} O3 15 0.0 1
1 {} {0.933248848559 0.175102872613 0.601528410624} H2 16 0.0 1
8 {} {0.0840928201016 0.176970905314 0.216183416334} O4 17 0.0 1
1 {} {0.182868418675 0.17368650649 0.155785358374} H3 18 0.0 1
14 {} {0.849132382273 0.3078904032 0.565127664131} Si12 19 0.0 1
14 {} {0.849387533567 0.383951221872 0.938452781224} Si13 20 0.0 1
14 {} {0.0991911591916 0.30867450988 0.693494015268} Si14 21 0.0 1
14 {} {0.0996807647029 0.386942755732 0.812915447735} Si15 22 0.0 1
14 {} {0.850708362894 0.538312677896 0.946700836167} Si16 23 0.0 1
14 {} {0.104759594909 0.541696331983 0.825216034747} Si17 24 0.0 1
14 {} {0.850517158868 0.463701013627 0.563708944031} Si18 25 0.0 1
14 {} {0.845061980655 0.228791902824 0.942520938833} Si19 26 0.0 1
14 {} {0.0990481823298 0.465796985809 0.692815356913} Si20 27 0.0 1
14 {} {0.0952533766202 0.229722107144 0.815078415352} Si21 28 0.0 1
8 {} {0.363470554322 0.589212127308 0.0464872778281} O5 29 0.0 1
1 {} {0.263233777057 0.593563851758 0.1058596507} H4 30 0.0 1
8 {} {0.137000277759 0.600371401068 0.758047493795} O6 31 0.0 1
1 {} {0.034556080969 0.620010544861 0.731115948331} H5 32 0.0 1
8 {} {0.334232114151 0.177051250553 0.0408945860268} O7 33 0.0 1
1 {} {0.933041465684 0.173793639445 0.101193428682} H6 34 0.0 1
8 {} {0.0844789827489 0.178753910309 0.714682803921} O8 35 0.0 1
1 {} {0.183639166829 0.175442760077 0.6544455215} H7 36 0.0 1
14 {} {0.348729343527 0.307429773368 0.0635007436838} Si22 37 0.0 1
14 {} {0.348787508792 0.385390882508 0.443789102611} Si23 38 0.0 1
14 {} {0.598715191141 0.307483640428 0.192628994611} Si24 39 0.0 1
14 {} {0.59952545703 0.383712360345 0.318496474687} Si25 40 0.0 1
14 {} {0.35385381403 0.537281745347 0.430895785568} Si26 41 0.0 1
14 {} {0.607485480581 0.538094200731 0.308652873937} Si27 42 0.0 1
14 {} {0.350886583398 0.458207856451 0.0677926774214} Si28 43 0.0 1
14 {} {0.345029149716 0.229482248656 0.441871087879} Si29 44 0.0 1
14 {} {0.601895959719 0.459044816548 0.192715331183} Si30 45 0.0 1
14 {} {0.595078544233 0.229009122879 0.314251877268} Si31 46 0.0 1
8 {} {0.851547745318 0.59352182266 0.528908665168} O9 47 0.0 1
1 {} {0.939596685697 0.620856010652 0.517378938811} H8 48 0.0 1
8 {} {0.613102165967 0.590819988939 0.213292754285} O10 49 0.0 1
1 {} {0.513189411254 0.5933459057 0.152453790079} H9 50 0.0 1
8 {} {0.834239136022 0.178149249268 0.541116420818} O11 51 0.0 1
1 {} {0.433352624223 0.174814647529 0.601175031193} H10 52 0.0 1
8 {} {0.584378610186 0.177225153212 0.216156761662} O12 53 0.0 1
1 {} {0.683124905913 0.17394309872 0.155737245349} H11 54 0.0 1
14 {} {0.348670265776 0.307954534329 0.564585819342} Si32 55 0.0 1
14 {} {0.349507026607 0.383970851931 0.939002205989} Si33 56 0.0 1
14 {} {0.598679399116 0.308273410006 0.692952856618} Si34 57 0.0 1
14 {} {0.599200963917 0.386173270456 0.812924522567} Si35 58 0.0 1
14 {} {0.350551797977 0.53632542322 0.951862068893} Si36 59 0.0 1
14 {} {0.596776803997 0.539674100438 0.823712438354} Si37 60 0.0 1
14 {} {0.348718661061 0.463191707913 0.564754867446} Si38 61 0.0 1
14 {} {0.345164429 0.228771289424 0.942644804357} Si39 62 0.0 1
14 {} {0.599826887567 0.464398297672 0.691267939984} Si40 63 0.0 1
14 {} {0.595025159846 0.229548962573 0.814903936436} Si41 64 0.0 1
8 {} {0.860590165545 0.590429284939 0.0441233423458} O13 65 0.0 1
1 {} {0.761678906757 0.593850635798 0.105278636241} H12 66 0.0 1
8 {} {0.590046834653 0.595641990354 0.741006413019} O14 67 0.0 1
14 {} {0.608628769285 0.658586947977 0.736159632402} Si42 68 0.0 1
8 {} {0.834264898842 0.177073219791 0.0407796752594} O15 69 0.0 1
1 {} {0.432998193797 0.173822093687 0.101313512617} H13 70 0.0 1
8 {} {0.584324673977 0.178462533984 0.714880163559} O16 71 0.0 1
1 {} {0.683433103991 0.175278812246 0.654560820276} H14 72 0.0 1
7 {} {0.482216831082 0.685739443563 0.614490302344} N 73 0.0 1
1 {} {0.420600990959 0.755652970521 0.664400982073} H16 74 0.0 1
9 {} {0.804643108765 0.67808665859 0.717095246131} F4 75 0.0 1
9 {} {0.343055858359 0.680270853677 0.38290846652} F5 76 0.0 1
9 {} {0.54169872805 0.684549340658 0.860876870029} F3 77 0.0 1
9 {} {0.137259272089 0.671145131753 0.561463467348} F1 78 0.0 1
9 {} {0.413150770841 0.792200878569 0.682942570679} F2 79 0.0 1
9 {} {0.607886971307 0.712969574768 0.535114325375} 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
@data
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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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@end
@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