iterations/neb0_image02_iter23.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 {} {0.848082728618 0.306880378782 0.0631742863808} Si1 1 0.0 1
14 {} {0.848413255937 0.385074664555 0.444729542717} Si2 2 0.0 1
14 {} {0.0979664401962 0.306844511935 0.193089861544} Si3 3 0.0 1
14 {} {0.0982201857713 0.383034706779 0.317920212987} Si4 4 0.0 1
14 {} {0.854886757651 0.541146666927 0.435664937617} Si5 5 0.0 1
14 {} {0.103395614235 0.537227130867 0.308005801087} Si6 6 0.0 1
14 {} {0.848790025835 0.458149718981 0.0653067535639} Si7 7 0.0 1
14 {} {0.844523523542 0.229074753232 0.442053009205} Si8 8 0.0 1
14 {} {0.0992210430652 0.458221289753 0.192929135589} Si9 9 0.0 1
14 {} {0.094492608652 0.228384904225 0.314142294275} Si10 10 0.0 1
8 {} {0.362356415416 0.594028433771 0.518756598294} O1 11 0.0 1
14 {} {0.338365894693 0.657621902694 0.52379589569} Si11 12 0.0 1
8 {} {0.111604120512 0.589541352868 0.212191483978} O2 13 0.0 1
1 {} {0.0119843903248 0.593289333517 0.151896806086} H1 14 0.0 1
8 {} {0.33362781328 0.177711183638 0.541385488687} O3 15 0.0 1
1 {} {0.932819048915 0.174653403768 0.60182512765} H2 16 0.0 1
8 {} {0.0833910022399 0.176719554126 0.21598772066} O4 17 0.0 1
1 {} {0.182439933359 0.173231606673 0.155866158353} H3 18 0.0 1
14 {} {0.848278536978 0.307497967228 0.564372099278} Si12 19 0.0 1
14 {} {0.849144561925 0.383351182101 0.939050731642} Si13 20 0.0 1
14 {} {0.0982462872901 0.307767633595 0.693555451142} Si14 21 0.0 1
14 {} {0.0992170988865 0.385744835116 0.812071913599} Si15 22 0.0 1
14 {} {0.848256986793 0.536865286467 0.949224730669} Si16 23 0.0 1
14 {} {0.0981984112305 0.541551371191 0.82297581477} Si17 24 0.0 1
14 {} {0.849914307798 0.463934864926 0.562343010555} Si18 25 0.0 1
14 {} {0.844584063459 0.228313440923 0.942697718784} Si19 26 0.0 1
14 {} {0.0988699199653 0.464256638894 0.692735068004} Si20 27 0.0 1
14 {} {0.0945919828704 0.229159651673 0.814944122743} Si21 28 0.0 1
8 {} {0.361433651223 0.58865784679 0.0462728299021} O5 29 0.0 1
1 {} {0.261707975071 0.593326872559 0.106065677221} H4 30 0.0 1
8 {} {0.119476366943 0.597438225464 0.747234553948} O6 31 0.0 1
1 {} {0.0258494807368 0.622716305732 0.735676151221} H5 32 0.0 1
8 {} {0.333451740773 0.176689274985 0.0411120165621} O7 33 0.0 1
1 {} {0.932574057891 0.173314624307 0.101354114407} H6 34 0.0 1
8 {} {0.0836510790473 0.178220993877 0.714772602763} O8 35 0.0 1
1 {} {0.183026023728 0.174796849812 0.654750952569} H7 36 0.0 1
14 {} {0.347959791912 0.306854919688 0.0632300968363} Si22 37 0.0 1
14 {} {0.348688864127 0.384774596797 0.444279007788} Si23 38 0.0 1
14 {} {0.598017684958 0.306845822364 0.192929106263} Si24 39 0.0 1
14 {} {0.598843467888 0.383013931801 0.317715969915} Si25 40 0.0 1
14 {} {0.354825240393 0.540047938816 0.434254660871} Si26 41 0.0 1
14 {} {0.605679647123 0.537618428845 0.307957938441} Si27 42 0.0 1
14 {} {0.349872467658 0.458089578678 0.0661051293594} Si28 43 0.0 1
14 {} {0.344591656331 0.228914051986 0.441961203962} Si29 44 0.0 1
14 {} {0.60002101742 0.458448303104 0.193758308172} Si30 45 0.0 1
14 {} {0.594555516119 0.228389007738 0.313995234664} Si31 46 0.0 1
8 {} {0.847491168699 0.595182853241 0.5212961742} O9 47 0.0 1
1 {} {0.942521986223 0.620989820909 0.520758523547} H8 48 0.0 1
8 {} {0.613810212963 0.589295441132 0.210616853472} O10 49 0.0 1
1 {} {0.51302346631 0.593320396104 0.151192951425} H9 50 0.0 1
8 {} {0.833539967228 0.177939387754 0.541657788529} O11 51 0.0 1
1 {} {0.43278500829 0.17440884622 0.601618375001} H10 52 0.0 1
8 {} {0.5836333071 0.1767124401 0.215881626034} O12 53 0.0 1
1 {} {0.682582868557 0.173242636022 0.155660570867} H11 54 0.0 1
14 {} {0.348082865667 0.307289406322 0.564370961549} Si32 55 0.0 1
14 {} {0.348990886878 0.3833742867 0.939394402996} Si33 56 0.0 1
14 {} {0.59820043012 0.307636560794 0.693369526905} Si34 57 0.0 1
14 {} {0.599055125014 0.385514395153 0.812342142009} Si35 58 0.0 1
14 {} {0.34859555457 0.536593261574 0.950278720333} Si36 59 0.0 1
14 {} {0.597064436221 0.540027208508 0.823348999793} Si37 60 0.0 1
14 {} {0.349554234319 0.463351951962 0.563244057484} Si38 61 0.0 1
14 {} {0.34445411931 0.228291979328 0.942790359977} Si39 62 0.0 1
14 {} {0.599934505985 0.463989641987 0.692546409048} Si40 63 0.0 1
14 {} {0.594514621485 0.229083234445 0.815007585711} Si41 64 0.0 1
8 {} {0.862222664705 0.589247221961 0.0444292848682} O13 65 0.0 1
1 {} {0.762414277808 0.593393741563 0.104567213863} H12 66 0.0 1
8 {} {0.591785185178 0.59479573875 0.742334595271} O14 67 0.0 1
14 {} {0.60300015074 0.658738660901 0.742186140505} Si42 68 0.0 1
8 {} {0.833644847354 0.17673886077 0.0410847548345} O15 69 0.0 1
1 {} {0.432487203827 0.173224972774 0.101261653148} H13 70 0.0 1
8 {} {0.58353396924 0.178130343103 0.714885922554} O16 71 0.0 1
1 {} {0.682895239608 0.174791702586 0.654805915743} H14 72 0.0 1
7 {} {0.464508397872 0.682931176168 0.635702982486} N 73 0.0 1
1 {} {0.456374226516 0.724014497534 0.639525456202} H16 74 0.0 1
9 {} {0.805264522512 0.673508936635 0.72134596032} F4 75 0.0 1
9 {} {0.378367400159 0.679450020325 0.389258566869} F5 76 0.0 1
9 {} {0.558693862651 0.680973758402 0.876429498022} F3 77 0.0 1
9 {} {0.132329459638 0.669593453392 0.546214792329} F1 78 0.0 1
9 {} {0.431831430214 0.792543062949 0.661229784607} F2 79 0.0 1
9 {} {0.570746360248 0.778678466383 0.547495445788} 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
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@Columns Bond
AsymmetricBond reference AsymmetricBond
Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
Key int 0
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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