iterations/neb0_image02_iter30.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 {} {0.84809590444 0.306887363961 0.0632261622367} Si1 1 0.0 1
14 {} {0.848394520111 0.385090873453 0.444666292821} Si2 2 0.0 1
14 {} {0.097977011157 0.306842788593 0.193022295209} Si3 3 0.0 1
14 {} {0.0982211730683 0.383029998889 0.31794954882} Si4 4 0.0 1
14 {} {0.854676536148 0.541014994575 0.435500796762} Si5 5 0.0 1
14 {} {0.10362189815 0.537307477317 0.308350127799} Si6 6 0.0 1
14 {} {0.848994890109 0.458198838218 0.0652186889976} Si7 7 0.0 1
14 {} {0.844555764054 0.229076171564 0.442029656124} Si8 8 0.0 1
14 {} {0.0993555695687 0.458268371688 0.192920793008} Si9 9 0.0 1
14 {} {0.0945005905792 0.228386151372 0.314158998534} Si10 10 0.0 1
8 {} {0.36133237229 0.593461134827 0.518802732119} O1 11 0.0 1
14 {} {0.338179694288 0.657067483858 0.524419503201} Si11 12 0.0 1
8 {} {0.111655048039 0.589597129221 0.212238611584} O2 13 0.0 1
1 {} {0.0118608814956 0.593259150666 0.151845957432} H1 14 0.0 1
8 {} {0.333644431242 0.177708709947 0.541371932177} O3 15 0.0 1
1 {} {0.932857331375 0.174659178673 0.601819737573} H2 16 0.0 1
8 {} {0.0834164634396 0.176716292049 0.215999050458} O4 17 0.0 1
1 {} {0.18247132591 0.173238992269 0.155850093421} H3 18 0.0 1
14 {} {0.84831513205 0.307498881504 0.564426925333} Si12 19 0.0 1
14 {} {0.849147900938 0.383336389044 0.93899152594} Si13 20 0.0 1
14 {} {0.0982831769124 0.307765534226 0.693475370813} Si14 21 0.0 1
14 {} {0.0992269592073 0.385776639691 0.812243589818} Si15 22 0.0 1
14 {} {0.848854596287 0.537011191699 0.948746882688} Si16 23 0.0 1
14 {} {0.0987936917249 0.541259284249 0.823005784254} Si17 24 0.0 1
14 {} {0.849937284888 0.463970148483 0.562456802291} Si18 25 0.0 1
14 {} {0.844612303083 0.228317194579 0.942667128779} Si19 26 0.0 1
14 {} {0.0988606475653 0.464562562559 0.693015395393} Si20 27 0.0 1
14 {} {0.0946217791969 0.229141955524 0.81499483811} Si21 28 0.0 1
8 {} {0.361701527123 0.588683254427 0.046297348192} O5 29 0.0 1
1 {} {0.261720472196 0.593316641697 0.106064386209} H4 30 0.0 1
8 {} {0.121143041779 0.59719753108 0.747399201893} O6 31 0.0 1
1 {} {0.0240828200773 0.622899545266 0.735947956483} H5 32 0.0 1
8 {} {0.333474708098 0.17668985181 0.0410897360866} O7 33 0.0 1
1 {} {0.932610071029 0.173323490019 0.101346352696} H6 34 0.0 1
8 {} {0.0836693568484 0.178216425957 0.714769771104} O8 35 0.0 1
1 {} {0.183069896601 0.174800677983 0.654730407233} H7 36 0.0 1
14 {} {0.34797193198 0.306862739295 0.0632704564544} Si22 37 0.0 1
14 {} {0.348691851956 0.384867258531 0.444256911978} Si23 38 0.0 1
14 {} {0.598042633083 0.306843863411 0.192873076263} Si24 39 0.0 1
14 {} {0.598836421263 0.382981377513 0.317798362097} Si25 40 0.0 1
14 {} {0.355028506194 0.539698921995 0.43376531689} Si26 41 0.0 1
14 {} {0.605450561863 0.537716898464 0.308276494954} Si27 42 0.0 1
14 {} {0.349820125965 0.458112095297 0.0660504446953} Si28 43 0.0 1
14 {} {0.344617420754 0.228919410357 0.441936278515} Si29 44 0.0 1
14 {} {0.600056609984 0.458441818172 0.193614022499} Si30 45 0.0 1
14 {} {0.594588845178 0.228400623958 0.314024015766} Si31 46 0.0 1
8 {} {0.847525168174 0.595121646409 0.521475377505} O9 47 0.0 1
1 {} {0.942509366022 0.621060490582 0.520532017122} H8 48 0.0 1
8 {} {0.613949643072 0.589326907585 0.210698410333} O10 49 0.0 1
1 {} {0.512919278587 0.593307117367 0.151317587764} H9 50 0.0 1
8 {} {0.833551479064 0.177935287801 0.541642729429} O11 51 0.0 1
1 {} {0.432839249616 0.174416939941 0.601612091572} H10 52 0.0 1
8 {} {0.583643095124 0.176714767608 0.215900938186} O12 53 0.0 1
1 {} {0.682616138043 0.173260040473 0.155666346319} H11 54 0.0 1
14 {} {0.348146158477 0.307312314243 0.564408868853} Si32 55 0.0 1
14 {} {0.348996608656 0.383380051887 0.939363945231} Si33 56 0.0 1
14 {} {0.598230069426 0.307648515416 0.693310549063} Si34 57 0.0 1
14 {} {0.599035687959 0.385569727872 0.81240024984} Si35 58 0.0 1
14 {} {0.348060127678 0.536652040153 0.950113918968} Si36 59 0.0 1
14 {} {0.596859916815 0.539509427695 0.823868932671} Si37 60 0.0 1
14 {} {0.349418165289 0.463575728026 0.563234905732} Si38 61 0.0 1
14 {} {0.344516082028 0.228294531556 0.942761422237} Si39 62 0.0 1
14 {} {0.599899000394 0.46406689909 0.692556628873} Si40 63 0.0 1
14 {} {0.594544514222 0.229077857532 0.815041236606} Si41 64 0.0 1
8 {} {0.862109735748 0.589308874978 0.0444668645075} O13 65 0.0 1
1 {} {0.762209560001 0.593474471204 0.104754832888} H12 66 0.0 1
8 {} {0.592347661027 0.594371230017 0.742542369276} O14 67 0.0 1
14 {} {0.602146611723 0.658555690213 0.742093681787} Si42 68 0.0 1
8 {} {0.833664055838 0.176739490124 0.041061943209} O15 69 0.0 1
1 {} {0.432520840426 0.173239347669 0.101264931687} H13 70 0.0 1
8 {} {0.583554706891 0.178128906067 0.714887896305} O16 71 0.0 1
1 {} {0.682938691735 0.174793762583 0.654791567617} H14 72 0.0 1
7 {} {0.463091839807 0.683209622606 0.636236220617} N 73 0.0 1
1 {} {0.45632707509 0.724124621984 0.639758343417} H16 74 0.0 1
9 {} {0.805002833975 0.673647956186 0.721469796487} F4 75 0.0 1
9 {} {0.377448013755 0.679817088179 0.389439722789} F5 76 0.0 1
9 {} {0.559235187811 0.681022554171 0.876625747022} F3 77 0.0 1
9 {} {0.13308255405 0.669597253481 0.545373586331} F1 78 0.0 1
9 {} {0.433102481542 0.79241901528 0.660178467606} F2 79 0.0 1
9 {} {0.570959376388 0.77933082092 0.546473447409} 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