iterations/neb0_image06_iter46.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 {} {0.849112111886 0.307624339583 0.0635233592836} Si1 1 0.0 1
14 {} {0.849850599933 0.385166757877 0.443798844118} Si2 2 0.0 1
14 {} {0.0990550784706 0.307435499209 0.192083992264} Si3 3 0.0 1
14 {} {0.0990875503943 0.38356476156 0.31837560035} Si4 4 0.0 1
14 {} {0.85629042518 0.540620444643 0.436843733743} Si5 5 0.0 1
14 {} {0.103001582714 0.537653093178 0.307409839215} Si6 6 0.0 1
14 {} {0.849822031819 0.458909387974 0.0661531869595} Si7 7 0.0 1
14 {} {0.845333960578 0.229697201694 0.441952804068} Si8 8 0.0 1
14 {} {0.0998885529452 0.458671834164 0.191781351343} Si9 9 0.0 1
14 {} {0.0951647187558 0.228952697098 0.314080651366} Si10 10 0.0 1
8 {} {0.357496223414 0.593140790334 0.51857679679} O1 11 0.0 1
14 {} {0.316598135649 0.655321045801 0.520584876106} Si11 12 0.0 1
8 {} {0.11140138843 0.590136131635 0.211636555421} O2 13 0.0 1
1 {} {0.0121525226658 0.593168139129 0.150253280216} H1 14 0.0 1
8 {} {0.334568790438 0.178056546016 0.540592510962} O3 15 0.0 1
1 {} {0.933432905531 0.175243007009 0.601333183759} H2 16 0.0 1
8 {} {0.0842061655332 0.1771266457 0.216153343458} O4 17 0.0 1
1 {} {0.183115084778 0.173833494667 0.1557874662} H3 18 0.0 1
14 {} {0.849399168023 0.30798003455 0.565579089693} Si12 19 0.0 1
14 {} {0.849455369082 0.38416795898 0.938234590919} Si13 20 0.0 1
14 {} {0.0993415050055 0.308942982044 0.69338966705} Si14 21 0.0 1
14 {} {0.10008011944 0.387389583626 0.81364472468} Si15 22 0.0 1
14 {} {0.849948015598 0.537717010785 0.948124657052} Si16 23 0.0 1
14 {} {0.103757097174 0.542704567625 0.8254858182} Si17 24 0.0 1
14 {} {0.850959165668 0.463845086356 0.563571273756} Si18 25 0.0 1
14 {} {0.845320924648 0.228946650395 0.942395879727} Si19 26 0.0 1
14 {} {0.0997596412765 0.46651977339 0.691669438476} Si20 27 0.0 1
14 {} {0.0955236601232 0.229954735232 0.815205421688} Si21 28 0.0 1
8 {} {0.364476059289 0.589141868778 0.0462716892662} O5 29 0.0 1
1 {} {0.263894991302 0.593622207215 0.105399297566} H4 30 0.0 1
8 {} {0.142297314014 0.60275367519 0.768654121684} O6 31 0.0 1
1 {} {0.0523640282288 0.61993315812 0.720559083153} H5 32 0.0 1
8 {} {0.334344196643 0.177269247745 0.0409044917779} O7 33 0.0 1
1 {} {0.93334611511 0.173955914617 0.101128668003} H6 34 0.0 1
8 {} {0.0845547732076 0.179169468172 0.714383068416} O8 35 0.0 1
1 {} {0.183951918853 0.175730958454 0.654305396469} H7 36 0.0 1
14 {} {0.349129687143 0.307644710701 0.0635834084497} Si22 37 0.0 1
14 {} {0.349037294056 0.38562204036 0.443368584283} Si23 38 0.0 1
14 {} {0.599096767223 0.307706401637 0.192110701605} Si24 39 0.0 1
14 {} {0.599909164401 0.383784314693 0.318953692015} Si25 40 0.0 1
14 {} {0.354925519747 0.537988774229 0.429735863564} Si26 41 0.0 1
14 {} {0.607749294963 0.538922443177 0.309089131268} Si27 42 0.0 1
14 {} {0.351549842721 0.458534004094 0.0686847345149} Si28 43 0.0 1
14 {} {0.345230712193 0.229561653828 0.441742506294} Si29 44 0.0 1
14 {} {0.601734400378 0.459473851802 0.19390033412} Si30 45 0.0 1
14 {} {0.595350088303 0.229272729712 0.314162812616} Si31 46 0.0 1
8 {} {0.857414815395 0.592467667502 0.533140111552} O9 47 0.0 1
1 {} {0.940516935339 0.621087672977 0.519695701961} H8 48 0.0 1
8 {} {0.613654155506 0.591404442892 0.213390402766} O10 49 0.0 1
1 {} {0.513622127248 0.593688233019 0.152401922803} H9 50 0.0 1
8 {} {0.834309664361 0.178255670641 0.54092105377} O11 51 0.0 1
1 {} {0.433621635626 0.17484414982 0.60098097186} H10 52 0.0 1
8 {} {0.584571979538 0.17752546056 0.21606038747} O12 53 0.0 1
1 {} {0.68345069272 0.174182541394 0.155697323291} H11 54 0.0 1
14 {} {0.348906024474 0.308075970281 0.565165484496} Si32 55 0.0 1
14 {} {0.350108755773 0.384359106923 0.939021690299} Si33 56 0.0 1
14 {} {0.599034759123 0.308369382699 0.692820303504} Si34 57 0.0 1
14 {} {0.599457812847 0.38629439721 0.813408735716} Si35 58 0.0 1
14 {} {0.349391308524 0.536413573769 0.951800427158} Si36 59 0.0 1
14 {} {0.597053721138 0.538754731688 0.825544727104} Si37 60 0.0 1
14 {} {0.349721326549 0.464316799549 0.564157058285} Si38 61 0.0 1
14 {} {0.345510784743 0.228921801659 0.942539351345} Si39 62 0.0 1
14 {} {0.600521445738 0.4644667916 0.69032428173} Si40 63 0.0 1
14 {} {0.595325301424 0.229640820552 0.814958544934} Si41 64 0.0 1
8 {} {0.861059424645 0.590241063012 0.0440740419232} O13 65 0.0 1
1 {} {0.762115673715 0.594015424546 0.104924362233} H12 66 0.0 1
8 {} {0.593819562147 0.595132637918 0.743007249922} O14 67 0.0 1
14 {} {0.602641962967 0.658970129908 0.73926346734} Si42 68 0.0 1
8 {} {0.83447351544 0.177297773836 0.0407470926618} O15 69 0.0 1
1 {} {0.433252709518 0.174029321368 0.101272191309} H13 70 0.0 1
8 {} {0.584451168518 0.178665024414 0.714703294012} O16 71 0.0 1
1 {} {0.68369607236 0.175448488188 0.654422544968} H14 72 0.0 1
7 {} {0.473164061992 0.687697598104 0.616790300207} N 73 0.0 1
1 {} {0.431274403324 0.753203448071 0.656737970845} H16 74 0.0 1
9 {} {0.796295543988 0.679803244173 0.716739438896} F4 75 0.0 1
9 {} {0.31179307385 0.679809156565 0.384874137021} F5 76 0.0 1
9 {} {0.539993373336 0.682559382773 0.867221204767} F3 77 0.0 1
9 {} {0.126096703306 0.669767245355 0.57325715526} F1 78 0.0 1
9 {} {0.430082665794 0.792055678352 0.666431437952} F2 79 0.0 1
9 {} {0.599574893799 0.700091842886 0.522597421004} 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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@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