./iterations/neb0_image06_iter33.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image06
@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 {} {0.848961279984 0.307566794925 0.0630170829086} Si1 1 0.0 1
14 {} {0.84947368032 0.38519878105 0.444173431253} Si2 2 0.0 1
14 {} {0.0988970985527 0.30730203721 0.192440623605} Si3 3 0.0 1
14 {} {0.0988442850073 0.383453020481 0.317848339792} Si4 4 0.0 1
14 {} {0.856700359783 0.541121958913 0.436527706071} Si5 5 0.0 1
14 {} {0.103240575862 0.537573672548 0.307294344481} Si6 6 0.0 1
14 {} {0.848208196756 0.45884447417 0.0662943877057} Si7 7 0.0 1
14 {} {0.845326786189 0.229679636341 0.442005188238} Si8 8 0.0 1
14 {} {0.099496316491 0.458564490991 0.191620396236} Si9 9 0.0 1
14 {} {0.0951448089159 0.228926209513 0.313994269045} Si10 10 0.0 1
8 {} {0.357046016451 0.594579533985 0.516864109383} O1 11 0.0 1
14 {} {0.320062335286 0.656629003993 0.521632857844} Si11 12 0.0 1
8 {} {0.111810230058 0.589949468316 0.210956015406} O2 13 0.0 1
1 {} {0.0124547724703 0.593477317737 0.150084392477} H1 14 0.0 1
8 {} {0.334395539497 0.177964134017 0.540716202576} O3 15 0.0 1
1 {} {0.933352171214 0.175149827879 0.601315290897} H2 16 0.0 1
8 {} {0.0840622550227 0.177127691902 0.216005155728} O4 17 0.0 1
1 {} {0.183051203798 0.173743503981 0.15583462187} H3 18 0.0 1
14 {} {0.849381281345 0.307921442316 0.565059905319} Si12 19 0.0 1
14 {} {0.849330973404 0.384233615742 0.938919946073} Si13 20 0.0 1
14 {} {0.0991317356753 0.308750190631 0.693901880347} Si14 21 0.0 1
14 {} {0.099918072471 0.38706074978 0.813331869993} Si15 22 0.0 1
14 {} {0.850199167569 0.537285454889 0.948533513156} Si16 23 0.0 1
14 {} {0.100330793669 0.54189446014 0.824886995893} Si17 24 0.0 1
14 {} {0.850836299576 0.464060942222 0.561970831929} Si18 25 0.0 1
14 {} {0.845364634559 0.22891970379 0.94246828991} Si19 26 0.0 1
14 {} {0.099713841508 0.465962820265 0.691698646167} Si20 27 0.0 1
14 {} {0.0954865966492 0.229940364214 0.815058698322} Si21 28 0.0 1
8 {} {0.364265548136 0.589147324128 0.04640145913} O5 29 0.0 1
1 {} {0.263345400098 0.593565951626 0.105442345127} H4 30 0.0 1
8 {} {0.135348450114 0.603021524912 0.770671931229} O6 31 0.0 1
1 {} {0.0586483733617 0.622648795507 0.716918404543} H5 32 0.0 1
8 {} {0.334208925904 0.177260442688 0.0410277472034} O7 33 0.0 1
1 {} {0.933271328597 0.173874884838 0.101121309091} H6 34 0.0 1
8 {} {0.084408187333 0.179166582215 0.714244081167} O8 35 0.0 1
1 {} {0.18387544295 0.175639226137 0.654361036717} H7 36 0.0 1
14 {} {0.349058029839 0.307550421914 0.0631309624792} Si22 37 0.0 1
14 {} {0.349487974991 0.385076217043 0.443426791593} Si23 38 0.0 1
14 {} {0.599067830705 0.307687078975 0.192475252084} Si24 39 0.0 1
14 {} {0.600053483185 0.383610025121 0.318468172695} Si25 40 0.0 1
14 {} {0.354417696428 0.539850334864 0.432217498439} Si26 41 0.0 1
14 {} {0.606784394703 0.539470243611 0.310351128359} Si27 42 0.0 1
14 {} {0.352075009127 0.458847782351 0.0679712316416} Si28 43 0.0 1
14 {} {0.345172137297 0.229441323014 0.441829475854} Si29 44 0.0 1
14 {} {0.601350266156 0.459675684671 0.19549006398} Si30 45 0.0 1
14 {} {0.595315697734 0.229278432001 0.31403789358} Si31 46 0.0 1
8 {} {0.858349513795 0.593097324589 0.532716440989} O9 47 0.0 1
1 {} {0.944734101108 0.620990007024 0.523672712569} H8 48 0.0 1
8 {} {0.613777838483 0.591130812415 0.212503051431} O10 49 0.0 1
1 {} {0.513931869429 0.594001646286 0.151499839623} H9 50 0.0 1
8 {} {0.834169616496 0.178275204322 0.54107862738} O11 51 0.0 1
1 {} {0.433458999075 0.174713915677 0.60097868276} H10 52 0.0 1
8 {} {0.58445029891 0.177515241306 0.215937085838} O12 53 0.0 1
1 {} {0.68337951887 0.174069128493 0.155731725497} H11 54 0.0 1
14 {} {0.348747627032 0.307737278139 0.564876855802} Si32 55 0.0 1
14 {} {0.350251963574 0.384377303436 0.939583719553} Si33 56 0.0 1
14 {} {0.598995808593 0.308286037434 0.693263700688} Si34 57 0.0 1
14 {} {0.59967362136 0.386352556257 0.812526370399} Si35 58 0.0 1
14 {} {0.348581595107 0.536692385154 0.950841500904} Si36 59 0.0 1
14 {} {0.597676547791 0.539387561433 0.824824552473} Si37 60 0.0 1
14 {} {0.350303524085 0.463957635128 0.563112298185} Si38 61 0.0 1
14 {} {0.345416682692 0.228907032816 0.94263773086} Si39 62 0.0 1
14 {} {0.601054948024 0.464650934078 0.69138186781} Si40 63 0.0 1
14 {} {0.595314923197 0.229621760274 0.814920587914} Si41 64 0.0 1
8 {} {0.861978945928 0.589873144252 0.0438861510069} O13 65 0.0 1
1 {} {0.762901066127 0.593907554717 0.104568138842} H12 66 0.0 1
8 {} {0.594213114792 0.595951552945 0.743901631411} O14 67 0.0 1
14 {} {0.603780492278 0.658991599024 0.741046942563} Si42 68 0.0 1
8 {} {0.834339935617 0.177291243789 0.0408956169422} O15 69 0.0 1
1 {} {0.433210548376 0.173940637901 0.101213706784} H13 70 0.0 1
8 {} {0.584265819956 0.178680122823 0.714562685053} O16 71 0.0 1
1 {} {0.683589958133 0.175386308199 0.654470086146} H14 72 0.0 1
7 {} {0.469773123411 0.686558900789 0.621911905195} N 73 0.0 1
1 {} {0.435093972926 0.751877999114 0.65371623471} H16 74 0.0 1
9 {} {0.797502829927 0.679070976457 0.719422797939} F4 75 0.0 1
9 {} {0.312876625847 0.677027199171 0.384461981406} F5 76 0.0 1
9 {} {0.545904876533 0.681200081694 0.871579287084} F3 77 0.0 1
9 {} {0.127093967345 0.668781941877 0.57190131432} F1 78 0.0 1
9 {} {0.432037019902 0.789155040899 0.66487111439} F2 79 0.0 1
9 {} {0.584835902868 0.705282667832 0.515712610916} 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
@end
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Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
IeqJ int 1
IgtJ int 0
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Length int 1
Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end