iterations/neb0_image02_iter36.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 {} {0.848126605547 0.30689632799 0.0632305856033} Si1 1 0.0 1
14 {} {0.848412658448 0.385101876041 0.444694792393} Si2 2 0.0 1
14 {} {0.0980021372864 0.306845912127 0.19299894307} Si3 3 0.0 1
14 {} {0.0982366765826 0.383050231235 0.317916421826} Si4 4 0.0 1
14 {} {0.854598858603 0.540987911606 0.435509246718} Si5 5 0.0 1
14 {} {0.103672929459 0.537371174118 0.308438764802} Si6 6 0.0 1
14 {} {0.849249287619 0.458296567605 0.0650633163615} Si7 7 0.0 1
14 {} {0.844594986914 0.229085825678 0.442035304558} Si8 8 0.0 1
14 {} {0.0994619686424 0.458321490601 0.192975275303} Si9 9 0.0 1
14 {} {0.0945308114809 0.228388212204 0.314145207477} Si10 10 0.0 1
8 {} {0.360832919628 0.593192882972 0.519033837519} O1 11 0.0 1
14 {} {0.337682952675 0.656942930542 0.52465626001} Si11 12 0.0 1
8 {} {0.111592382036 0.589629292523 0.212278663346} O2 13 0.0 1
1 {} {0.011852866902 0.593221343345 0.151866595411} H1 14 0.0 1
8 {} {0.33370835321 0.177713687996 0.541360289736} O3 15 0.0 1
1 {} {0.932884042082 0.174668803234 0.601794398576} H2 16 0.0 1
8 {} {0.0834731180472 0.176715801217 0.215995690087} O4 17 0.0 1
1 {} {0.18249380557 0.173252437218 0.155848085378} H3 18 0.0 1
14 {} {0.848372950686 0.307508914424 0.564447171716} Si12 19 0.0 1
14 {} {0.849138048324 0.383348813718 0.939007486146} Si13 20 0.0 1
14 {} {0.098356409406 0.307785686638 0.693472342182} Si14 21 0.0 1
14 {} {0.0992589356346 0.385836320603 0.81226587673} Si15 22 0.0 1
14 {} {0.849246153466 0.537134699898 0.9485401479} Si16 23 0.0 1
14 {} {0.0991837636177 0.541005697706 0.823312786964} Si17 24 0.0 1
14 {} {0.849975854435 0.463995238086 0.5625792937} Si18 25 0.0 1
14 {} {0.844655798293 0.228324425448 0.942661951668} Si19 26 0.0 1
14 {} {0.0988480208478 0.464734512032 0.693189655151} Si20 27 0.0 1
14 {} {0.0946776941724 0.229139882444 0.814996690625} Si21 28 0.0 1
8 {} {0.361825330063 0.588684240963 0.0463269245437} O5 29 0.0 1
1 {} {0.261857645132 0.593315060088 0.106008124565} H4 30 0.0 1
8 {} {0.120614823854 0.597964202402 0.746937074497} O6 31 0.0 1
1 {} {0.0248427497052 0.62229242657 0.736706868811} H5 32 0.0 1
8 {} {0.333539706647 0.176697477585 0.0410796216814} O7 33 0.0 1
1 {} {0.93263951916 0.173337337439 0.101319799724} H6 34 0.0 1
8 {} {0.0837288820708 0.17821859293 0.714754335006} O8 35 0.0 1
1 {} {0.183104222509 0.174811654501 0.654721467478} H7 36 0.0 1
14 {} {0.348001553946 0.306875490361 0.0632695814651} Si22 37 0.0 1
14 {} {0.348655408003 0.384963928301 0.444355931761} Si23 38 0.0 1
14 {} {0.598065682459 0.306844437996 0.192855520681} Si24 39 0.0 1
14 {} {0.59881887165 0.382981592992 0.317802933973} Si25 40 0.0 1
14 {} {0.35510315806 0.539328809086 0.433165299235} Si26 41 0.0 1
14 {} {0.605482939965 0.537736816113 0.308303611728} Si27 42 0.0 1
14 {} {0.349798637131 0.458154818953 0.0659961198299} Si28 43 0.0 1
14 {} {0.344652078263 0.228934470825 0.441940548277} Si29 44 0.0 1
14 {} {0.60014289983 0.458470169359 0.193541621957} Si30 45 0.0 1
14 {} {0.594630710995 0.228416468203 0.314030860473} Si31 46 0.0 1
8 {} {0.847801414285 0.595061772459 0.521720207595} O9 47 0.0 1
1 {} {0.942358181163 0.621077076174 0.520214079396} H8 48 0.0 1
8 {} {0.613901473765 0.589393772908 0.21086740018} O10 49 0.0 1
1 {} {0.512916696654 0.593304095981 0.151497454624} H9 50 0.0 1
8 {} {0.833600096135 0.177936561162 0.541628661614} O11 51 0.0 1
1 {} {0.432885961191 0.174428753232 0.601583911415} H10 52 0.0 1
8 {} {0.583689332381 0.176729398344 0.21591523296} O12 53 0.0 1
1 {} {0.682639155088 0.17328643011 0.15569377601} H11 54 0.0 1
14 {} {0.348220154245 0.307354204088 0.564392542004} Si32 55 0.0 1
14 {} {0.349018229045 0.383399189163 0.939396719822} Si33 56 0.0 1
14 {} {0.598286063695 0.307674380162 0.693321267129} Si34 57 0.0 1
14 {} {0.599012649849 0.385616064008 0.812368018612} Si35 58 0.0 1
14 {} {0.347781492566 0.536664875942 0.950212337429} Si36 59 0.0 1
14 {} {0.596732055458 0.539178384912 0.824338666602} Si37 60 0.0 1
14 {} {0.349292292881 0.463696304492 0.563293321005} Si38 61 0.0 1
14 {} {0.344584186189 0.228300333865 0.942757446255} Si39 62 0.0 1
14 {} {0.599837234462 0.464072454376 0.692482795888} Si40 63 0.0 1
14 {} {0.594600266773 0.229084874526 0.815022128931} Si41 64 0.0 1
8 {} {0.861945534901 0.589358986972 0.0444767006018} O13 65 0.0 1
1 {} {0.762124966993 0.593546946621 0.104826971116} H12 66 0.0 1
8 {} {0.592836004233 0.594185077682 0.742703931706} O14 67 0.0 1
14 {} {0.601673168576 0.658350913725 0.742270724998} Si42 68 0.0 1
8 {} {0.833716604463 0.176747787598 0.0410498183661} O15 69 0.0 1
1 {} {0.432545630667 0.173260756977 0.101257277206} H13 70 0.0 1
8 {} {0.583615259039 0.178131695317 0.714878779936} O16 71 0.0 1
1 {} {0.682972144205 0.174800813237 0.654792398335} H14 72 0.0 1
7 {} {0.461933940979 0.682955815867 0.637094537388} N 73 0.0 1
1 {} {0.455984190791 0.723845505061 0.639834757496} H16 74 0.0 1
9 {} {0.804046463822 0.673734415585 0.721568652441} F4 75 0.0 1
9 {} {0.37675199459 0.679921204125 0.390358565719} F5 76 0.0 1
9 {} {0.559765702498 0.680991359776 0.876678012424} F3 77 0.0 1
9 {} {0.132186658627 0.669543942184 0.544810438982} F1 78 0.0 1
9 {} {0.434862565733 0.792321922032 0.658791058402} F2 79 0.0 1
9 {} {0.571299075196 0.779953342038 0.544721426963} 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
@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