iterations/neb0_image08_iter12.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image08
@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 {} {0.849359338667 0.307889280274 0.0625176547361} Si1 1 0.0 1
14 {} {0.849986991319 0.385337891008 0.44431690657} Si2 2 0.0 1
14 {} {0.0992815174526 0.307602862185 0.192386408611} Si3 3 0.0 1
14 {} {0.0995176218151 0.383579336744 0.317621174104} Si4 4 0.0 1
14 {} {0.859904225108 0.542632964856 0.438195624022} Si5 5 0.0 1
14 {} {0.102913173859 0.537626732313 0.305471240534} Si6 6 0.0 1
14 {} {0.847098783189 0.459130615241 0.066580479671} Si7 7 0.0 1
14 {} {0.845728688768 0.229968969624 0.442178295771} Si8 8 0.0 1
14 {} {0.0992845683375 0.458632353835 0.191997635651} Si9 9 0.0 1
14 {} {0.0954683648756 0.229188183995 0.3137299298} Si10 10 0.0 1
8 {} {0.33155158752 0.591209530709 0.527146838904} O1 11 0.0 1
14 {} {0.342659818193 0.658060106322 0.520836065999} Si11 12 0.0 1
8 {} {0.11311210807 0.589623798823 0.208961527428} O2 13 0.0 1
1 {} {0.0129647396914 0.594243562292 0.149189586974} H1 14 0.0 1
8 {} {0.334633760872 0.178042512474 0.540404731446} O3 15 0.0 1
1 {} {0.933566742886 0.175276748513 0.601066825141} H2 16 0.0 1
8 {} {0.0843696769785 0.177437356948 0.215951157544} O4 17 0.0 1
1 {} {0.183359469694 0.173905282621 0.155819892486} H3 18 0.0 1
14 {} {0.849965286597 0.308225245606 0.565071622317} Si12 19 0.0 1
14 {} {0.849336094073 0.384617958171 0.938961798435} Si13 20 0.0 1
14 {} {0.0995981185767 0.309463827372 0.694592400219} Si14 21 0.0 1
14 {} {0.100579910109 0.388052091877 0.813060809559} Si15 22 0.0 1
14 {} {0.852222597629 0.537486277905 0.950323667283} Si16 23 0.0 1
14 {} {0.103190308783 0.541029597022 0.822588035509} Si17 24 0.0 1
14 {} {0.851278343252 0.464405574448 0.560382884096} Si18 25 0.0 1
14 {} {0.845717558092 0.229204350542 0.94249332339} Si19 26 0.0 1
14 {} {0.100975515774 0.466249678532 0.690494567908} Si20 27 0.0 1
14 {} {0.0958822994587 0.230381047013 0.814986643483} Si21 28 0.0 1
8 {} {0.363399079128 0.589545872911 0.0466157201843} O5 29 0.0 1
1 {} {0.263035894009 0.594063076499 0.106982763037} H4 30 0.0 1
8 {} {0.110825241441 0.603436084898 0.777662497012} O6 31 0.0 1
1 {} {0.0953431974987 0.627382287807 0.707385072168} H5 32 0.0 1
8 {} {0.334654087111 0.177720302936 0.0410572487713} O7 33 0.0 1
1 {} {0.93364521644 0.174096843304 0.101059101185} H6 34 0.0 1
8 {} {0.0848393582152 0.179812629168 0.713963095597} O8 35 0.0 1
1 {} {0.184329754711 0.176006311978 0.654163329951} H7 36 0.0 1
14 {} {0.349417316669 0.3079217926 0.0626668761909} Si22 37 0.0 1
14 {} {0.350112565341 0.384679441142 0.443427917187} Si23 38 0.0 1
14 {} {0.599456830256 0.308127603511 0.192369017917} Si24 39 0.0 1
14 {} {0.600494055598 0.384185265828 0.31783795034} Si25 40 0.0 1
14 {} {0.349948372577 0.539480655155 0.434050855298} Si26 41 0.0 1
14 {} {0.606667577094 0.542029755532 0.31325982889} Si27 42 0.0 1
14 {} {0.353829001565 0.458894411418 0.0687673063844} Si28 43 0.0 1
14 {} {0.345338273064 0.2295995095 0.442042015551} Si29 44 0.0 1
14 {} {0.601838542412 0.461418437542 0.199759078751} Si30 45 0.0 1
14 {} {0.595610757192 0.229657035888 0.313968127145} Si31 46 0.0 1
8 {} {0.869487025084 0.591841977294 0.538064080046} O9 47 0.0 1
1 {} {0.952335481267 0.621535945014 0.533687064115} H8 48 0.0 1
8 {} {0.617111815581 0.591161798498 0.20890529041} O10 49 0.0 1
1 {} {0.514909717027 0.595392357271 0.150363953207} H9 50 0.0 1
8 {} {0.834394915246 0.178540219434 0.540865263821} O11 51 0.0 1
1 {} {0.433622693556 0.174714349529 0.600701908909} H10 52 0.0 1
8 {} {0.584814142531 0.177996836443 0.215899381798} O12 53 0.0 1
1 {} {0.683794154317 0.174384072193 0.155771131144} H11 54 0.0 1
14 {} {0.348889416327 0.307799474437 0.564870638294} Si32 55 0.0 1
14 {} {0.351287535293 0.384754379673 0.939565993472} Si33 56 0.0 1
14 {} {0.599326992535 0.308639208419 0.693402132494} Si34 57 0.0 1
14 {} {0.600202074534 0.386758338226 0.812037670867} Si35 58 0.0 1
14 {} {0.353399707494 0.537074862541 0.952857281685} Si36 59 0.0 1
14 {} {0.600715874043 0.541193928681 0.819865003745} Si37 60 0.0 1
14 {} {0.351365135172 0.463113173463 0.56101116178} Si38 61 0.0 1
14 {} {0.34588059598 0.229235294806 0.942655346496} Si39 62 0.0 1
14 {} {0.601326518787 0.464916501449 0.690687011844} Si40 63 0.0 1
14 {} {0.59569435295 0.229960906255 0.814722407662} Si41 64 0.0 1
8 {} {0.862067706672 0.590155929987 0.0436064332293} O13 65 0.0 1
1 {} {0.763208878767 0.594174213582 0.1054995116} H12 66 0.0 1
8 {} {0.594688655814 0.59669710781 0.742530390883} O14 67 0.0 1
14 {} {0.597472949625 0.661415334723 0.743587064177} Si42 68 0.0 1
8 {} {0.834675931097 0.177700217982 0.0409071662973} O15 69 0.0 1
1 {} {0.433677307895 0.174219433564 0.101181877693} H13 70 0.0 1
8 {} {0.584547997616 0.179148984022 0.714361855304} O16 71 0.0 1
1 {} {0.683880803223 0.175650094586 0.654321699647} H14 72 0.0 1
7 {} {0.45181881125 0.687947169261 0.642785409954} N 73 0.0 1
1 {} {0.442774816847 0.751637054798 0.64713946119} H16 74 0.0 1
9 {} {0.793007503386 0.679860108495 0.721224891092} F4 75 0.0 1
9 {} {0.280208616737 0.681697895484 0.388364144367} F5 76 0.0 1
9 {} {0.542174655315 0.680480900941 0.877963737323} F3 77 0.0 1
9 {} {0.13965374098 0.663946947089 0.581527571408} F1 78 0.0 1
9 {} {0.435671439998 0.787950807707 0.661630348927} F2 79 0.0 1
9 {} {0.561662384992 0.676177428613 0.467321530798} 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
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@end
@Columns AsymmetricBond
Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key int 0
Order int 0
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@end
@Columns Bond
AsymmetricBond reference AsymmetricBond
Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
Key int 0
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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