iterations/neb0_image05_iter58.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image05
@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 {} {0.848785995068 0.307508627245 0.0634663900145} Si1 1 0.0 1
14 {} {0.849398070663 0.385208011509 0.4442843632} Si2 2 0.0 1
14 {} {0.098737949244 0.307358549421 0.192670272122} Si3 3 0.0 1
14 {} {0.0986698688118 0.383594949841 0.318107384892} Si4 4 0.0 1
14 {} {0.854970949442 0.539916210785 0.436535280785} Si5 5 0.0 1
14 {} {0.101422811236 0.536940901304 0.307480245178} Si6 6 0.0 1
14 {} {0.850205121511 0.459363697686 0.0633818321632} Si7 7 0.0 1
14 {} {0.845151284449 0.229612460042 0.442002871111} Si8 8 0.0 1
14 {} {0.0984705533494 0.458591434352 0.191414613338} Si9 9 0.0 1
14 {} {0.0950411485667 0.228878440146 0.314171205984} Si10 10 0.0 1
8 {} {0.346733942413 0.592150074993 0.517672285168} O1 11 0.0 1
14 {} {0.331524201 0.654696432035 0.516004111993} Si11 12 0.0 1
8 {} {0.110660070414 0.5901786918 0.213133432168} O2 13 0.0 1
1 {} {0.0120339534433 0.593148425166 0.151597624685} H1 14 0.0 1
8 {} {0.334444136476 0.17808974421 0.540754010414} O3 15 0.0 1
1 {} {0.933340265513 0.175128815271 0.601564998057} H2 16 0.0 1
8 {} {0.0841490755627 0.177029432816 0.21624975194} O4 17 0.0 1
1 {} {0.182943984689 0.173717085805 0.155751410087} H3 18 0.0 1
14 {} {0.849219480473 0.307907207533 0.565116582444} Si12 19 0.0 1
14 {} {0.849528822307 0.384029609455 0.938348380725} Si13 20 0.0 1
14 {} {0.0993671434437 0.308776142853 0.693546069531} Si14 21 0.0 1
14 {} {0.0996083528259 0.386960786672 0.81268198018} Si15 22 0.0 1
14 {} {0.851692714102 0.53854082992 0.946365026912} Si16 23 0.0 1
14 {} {0.105663048138 0.541252965412 0.826305358031} Si17 24 0.0 1
14 {} {0.850442437124 0.463560888427 0.563954627054} Si18 25 0.0 1
14 {} {0.845083259063 0.228853333127 0.942474481639} Si19 26 0.0 1
14 {} {0.0990171894123 0.465666242441 0.693185089948} Si20 27 0.0 1
14 {} {0.0953113104398 0.229823606872 0.815040578537} Si21 28 0.0 1
8 {} {0.363764355648 0.589241809922 0.0467952594004} O5 29 0.0 1
1 {} {0.263147552708 0.593664459206 0.106089390863} H4 30 0.0 1
8 {} {0.135560447751 0.600008806895 0.756686114885} O6 31 0.0 1
1 {} {0.0317846424271 0.619560780256 0.73271135726} H5 32 0.0 1
8 {} {0.334295209764 0.177094192796 0.040840266511} O7 33 0.0 1
1 {} {0.933098550251 0.173818314761 0.101208364214} H6 34 0.0 1
8 {} {0.0845500012106 0.178801864272 0.714792984767} O8 35 0.0 1
1 {} {0.183714821586 0.175470781027 0.654436282904} H7 36 0.0 1
14 {} {0.348733433489 0.307434727862 0.0634691357141} Si22 37 0.0 1
14 {} {0.348773209638 0.385359822809 0.443746646934} Si23 38 0.0 1
14 {} {0.598745616231 0.307567667563 0.19282968253} Si24 39 0.0 1
14 {} {0.599588639432 0.38388897007 0.318465497457} Si25 40 0.0 1
14 {} {0.353423391649 0.53683208849 0.430564323233} Si26 41 0.0 1
14 {} {0.607575679025 0.537733534883 0.3085976119} Si27 42 0.0 1
14 {} {0.350971680164 0.45803374287 0.0680385932419} Si28 43 0.0 1
14 {} {0.345032223809 0.22958647366 0.441873857442} Si29 44 0.0 1
14 {} {0.602657478951 0.458940234366 0.191972712816} Si30 45 0.0 1
14 {} {0.595063380079 0.229044941123 0.3143278596} Si31 46 0.0 1
8 {} {0.851117055227 0.593447818557 0.528709082904} O9 47 0.0 1
1 {} {0.93761260625 0.620931451811 0.51573220898} H8 48 0.0 1
8 {} {0.612908578057 0.590762042963 0.213787729767} O10 49 0.0 1
1 {} {0.512971657039 0.593324773857 0.152758204174} H9 50 0.0 1
8 {} {0.834310825188 0.178180275148 0.541051705035} O11 51 0.0 1
1 {} {0.433455382477 0.174882122392 0.601199427166} H10 52 0.0 1
8 {} {0.584408682487 0.177255104175 0.216231061514} O12 53 0.0 1
1 {} {0.683200003987 0.17397790547 0.155716396917} H11 54 0.0 1
14 {} {0.348704385181 0.308009658601 0.564422327295} Si32 55 0.0 1
14 {} {0.349279725742 0.383929877851 0.938859014483} Si33 56 0.0 1
14 {} {0.598638095059 0.308324272819 0.692948328601} Si34 57 0.0 1
14 {} {0.599182201428 0.386182292213 0.812935268299} Si35 58 0.0 1
14 {} {0.352327810513 0.536239707649 0.952331738073} Si36 59 0.0 1
14 {} {0.597987033157 0.539406858126 0.823827736116} Si37 60 0.0 1
14 {} {0.348394093529 0.462818149379 0.564987369814} Si38 61 0.0 1
14 {} {0.345158605433 0.228816442076 0.942604791682} Si39 62 0.0 1
14 {} {0.599601442859 0.46429705383 0.691592955755} Si40 63 0.0 1
14 {} {0.595009283564 0.229621614598 0.814897803228} Si41 64 0.0 1
8 {} {0.860250060829 0.590635900038 0.0439989868603} O13 65 0.0 1
1 {} {0.761306043067 0.593904819101 0.105390719138} H12 66 0.0 1
8 {} {0.590459875312 0.595418824492 0.740906037141} O14 67 0.0 1
14 {} {0.607317670163 0.658328217209 0.73607242521} Si42 68 0.0 1
8 {} {0.834280235967 0.177116950197 0.0407054734332} O15 69 0.0 1
1 {} {0.433080793703 0.173850046483 0.101367549533} H13 70 0.0 1
8 {} {0.584406874236 0.17850392356 0.714967953843} O16 71 0.0 1
1 {} {0.683531283288 0.175299513018 0.654542625108} H14 72 0.0 1
7 {} {0.486045085513 0.686010323593 0.612383724841} N 73 0.0 1
1 {} {0.416322261137 0.756953804382 0.667694752805} H16 74 0.0 1
9 {} {0.80500052979 0.677592795838 0.716531053125} F4 75 0.0 1
9 {} {0.345817780117 0.680711084996 0.382727462366} F5 76 0.0 1
9 {} {0.539016327679 0.685575028394 0.85909572548} F3 77 0.0 1
9 {} {0.13868023816 0.671438997295 0.561008823977} F1 78 0.0 1
9 {} {0.410464447984 0.792907003604 0.684894025713} F2 79 0.0 1
9 {} {0.613698112339 0.711212844861 0.536664626796} 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
@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