iterations/neb0_image02_iter9.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 {} {0.84803346752 0.306844133234 0.0632461277275} Si1 1 0.0 1
14 {} {0.848372588025 0.385077707868 0.444652177162} Si2 2 0.0 1
14 {} {0.0978650506833 0.306826556648 0.193131495586} Si3 3 0.0 1
14 {} {0.0982628808086 0.383009688823 0.317993498201} Si4 4 0.0 1
14 {} {0.854710654775 0.540831877684 0.435130330785} Si5 5 0.0 1
14 {} {0.10329060364 0.537157588031 0.307986020357} Si6 6 0.0 1
14 {} {0.848843217657 0.458081651415 0.0653287826884} Si7 7 0.0 1
14 {} {0.844365237282 0.22900771836 0.442046670036} Si8 8 0.0 1
14 {} {0.099050953717 0.45818515734 0.192982297596} Si9 9 0.0 1
14 {} {0.0943851714103 0.228354941802 0.314163524111} Si10 10 0.0 1
8 {} {0.356767132639 0.59268565689 0.520266497443} O1 11 0.0 1
14 {} {0.346985037746 0.657339128772 0.524077286972} Si11 12 0.0 1
8 {} {0.111836895541 0.589521457757 0.212248880151} O2 13 0.0 1
1 {} {0.011935411613 0.593280481465 0.152032740599} H1 14 0.0 1
8 {} {0.333475446108 0.177683201032 0.54142937376} O3 15 0.0 1
1 {} {0.932719122334 0.174635290821 0.601897527445} H2 16 0.0 1
8 {} {0.0833306704994 0.17670018158 0.216045712734} O4 17 0.0 1
1 {} {0.182320896982 0.173197464316 0.155874547886} H3 18 0.0 1
14 {} {0.848001175139 0.307457469577 0.564291657242} Si12 19 0.0 1
14 {} {0.849137617988 0.383269991947 0.938982582149} Si13 20 0.0 1
14 {} {0.098004066337 0.30770127382 0.693410768576} Si14 21 0.0 1
14 {} {0.0991545239533 0.385729069634 0.81213131668} Si15 22 0.0 1
14 {} {0.850122262064 0.53668428149 0.94937326839} Si16 23 0.0 1
14 {} {0.0982401641434 0.539758203519 0.823854699057} Si17 24 0.0 1
14 {} {0.84995556057 0.463946161502 0.562440318654} Si18 25 0.0 1
14 {} {0.844378787483 0.228265008063 0.942786913403} Si19 26 0.0 1
14 {} {0.0990871199604 0.464320481053 0.692657040615} Si20 27 0.0 1
14 {} {0.094386904446 0.229094736525 0.814997373195} Si21 28 0.0 1
8 {} {0.360984876855 0.588739024397 0.0461344904067} O5 29 0.0 1
1 {} {0.261431087119 0.593299774372 0.106298485047} H4 30 0.0 1
8 {} {0.115993575827 0.596174144116 0.747788667926} O6 31 0.0 1
1 {} {0.0247058155239 0.624522259253 0.733231059865} H5 32 0.0 1
8 {} {0.333343017914 0.17663668165 0.0411028158227} O7 33 0.0 1
1 {} {0.932431354156 0.173285971835 0.101418786645} H6 34 0.0 1
8 {} {0.083556645848 0.178168017853 0.714838694643} O8 35 0.0 1
1 {} {0.182902829075 0.174752385568 0.654778943642} H7 36 0.0 1
14 {} {0.347832304898 0.30681162302 0.063291772128} Si22 37 0.0 1
14 {} {0.348704548415 0.384746329773 0.44424762324} Si23 38 0.0 1
14 {} {0.597955520505 0.306783886577 0.192922603581} Si24 39 0.0 1
14 {} {0.59877331099 0.382978671421 0.31769406334} Si25 40 0.0 1
14 {} {0.354467629441 0.53880813782 0.433159038566} Si26 41 0.0 1
14 {} {0.605497707146 0.537682265634 0.308155551587} Si27 42 0.0 1
14 {} {0.349438142056 0.457971121071 0.0660035106408} Si28 43 0.0 1
14 {} {0.344485583507 0.228866907442 0.441993350699} Si29 44 0.0 1
14 {} {0.599857788966 0.458463246139 0.193699738921} Si30 45 0.0 1
14 {} {0.594448155537 0.22829735083 0.313948193496} Si31 46 0.0 1
8 {} {0.846515747612 0.595225454137 0.520357007604} O9 47 0.0 1
1 {} {0.941907643964 0.621058376788 0.521349548117} H8 48 0.0 1
8 {} {0.614464742699 0.589046496246 0.209751023241} O10 49 0.0 1
1 {} {0.512809742439 0.593223952637 0.150974492668} H9 50 0.0 1
8 {} {0.833455229383 0.177905852579 0.541697902531} O11 51 0.0 1
1 {} {0.432613120061 0.174401368686 0.601694291922} H10 52 0.0 1
8 {} {0.583568967567 0.176619827015 0.215874959529} O12 53 0.0 1
1 {} {0.682464140197 0.173173887902 0.155582664971} H11 54 0.0 1
14 {} {0.347960253864 0.30726842627 0.564314324087} Si32 55 0.0 1
14 {} {0.34886219029 0.383259862807 0.939205650292} Si33 56 0.0 1
14 {} {0.597999541966 0.307576380859 0.69333947179} Si34 57 0.0 1
14 {} {0.599020583331 0.385416264775 0.812458608185} Si35 58 0.0 1
14 {} {0.348371519853 0.536548114554 0.950467056351} Si36 59 0.0 1
14 {} {0.597623929504 0.539331093906 0.823616332155} Si37 60 0.0 1
14 {} {0.34950742173 0.463179257773 0.563155111748} Si38 61 0.0 1
14 {} {0.344268355795 0.228243008961 0.942858194909} Si39 62 0.0 1
14 {} {0.599858703071 0.463764000218 0.692378639891} Si40 63 0.0 1
14 {} {0.594315897941 0.229031029141 0.815055216016} Si41 64 0.0 1
8 {} {0.862050412521 0.589245371162 0.0442740734102} O13 65 0.0 1
1 {} {0.762266097089 0.593235756395 0.104814372736} H12 66 0.0 1
8 {} {0.592061601957 0.594513944509 0.74268114855} O14 67 0.0 1
14 {} {0.601408989607 0.659143120562 0.740159943324} Si42 68 0.0 1
8 {} {0.833571414631 0.176671806527 0.0410741740549} O15 69 0.0 1
1 {} {0.432372897905 0.173174339937 0.101262315646} H13 70 0.0 1
8 {} {0.583438604866 0.178095689094 0.714938846995} O16 71 0.0 1
1 {} {0.682760763545 0.174773364295 0.654810307566} H14 72 0.0 1
7 {} {0.468197966765 0.686790981821 0.63425387086} N 73 0.0 1
1 {} {0.456694751304 0.727370396482 0.640649298005} H16 74 0.0 1
9 {} {0.805746747168 0.673226422073 0.721319024306} F4 75 0.0 1
9 {} {0.376581972145 0.680725738384 0.385650869101} F5 76 0.0 1
9 {} {0.559026490285 0.680872838874 0.875435222438} F3 77 0.0 1
9 {} {0.143078611216 0.669325267895 0.544311312928} F1 78 0.0 1
9 {} {0.425304298394 0.792855522543 0.666069024238} F2 79 0.0 1
9 {} {0.572064804346 0.778506733179 0.552250210782} 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