./iterations/neb0_image02_iter42.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 {} {0.848295503534 0.306932089968 0.063180391013} Si1 1 0.0 1
14 {} {0.848619213392 0.385158048517 0.444987326943} Si2 2 0.0 1
14 {} {0.0981284187036 0.30687807656 0.193053797708} Si3 3 0.0 1
14 {} {0.0983680129189 0.383198963231 0.31774178148} Si4 4 0.0 1
14 {} {0.854651739578 0.541101346739 0.435941313614} Si5 5 0.0 1
14 {} {0.102982692936 0.537431906885 0.30806871537} Si6 6 0.0 1
14 {} {0.850448628907 0.458742428389 0.0644037773545} Si7 7 0.0 1
14 {} {0.84473456449 0.229128743099 0.442089623656} Si8 8 0.0 1
14 {} {0.0996261125073 0.458530104759 0.193253681999} Si9 9 0.0 1
14 {} {0.0946814815825 0.228397314702 0.314089548701} Si10 10 0.0 1
8 {} {0.357504101556 0.591976321685 0.519677152665} O1 11 0.0 1
14 {} {0.336018075262 0.655993800172 0.526410900281} Si11 12 0.0 1
8 {} {0.111411184542 0.589739422454 0.212503076994} O2 13 0.0 1
1 {} {0.0118432201554 0.593071734721 0.152072682119} H1 14 0.0 1
8 {} {0.333933072714 0.177755378226 0.541267023271} O3 15 0.0 1
1 {} {0.933032565671 0.174706264092 0.60172341836} H2 16 0.0 1
8 {} {0.0836634072935 0.176713983152 0.216025979476} O4 17 0.0 1
1 {} {0.18263578473 0.173303272165 0.155815886788} H3 18 0.0 1
14 {} {0.848561527653 0.307552265884 0.564444787356} Si12 19 0.0 1
14 {} {0.849097946738 0.383498605547 0.939184164659} Si13 20 0.0 1
14 {} {0.0986951100127 0.307920493754 0.693573433939} Si14 21 0.0 1
14 {} {0.0993965561963 0.386117685747 0.812065971513} Si15 22 0.0 1
14 {} {0.850680662707 0.537441611685 0.948626819583} Si16 23 0.0 1
14 {} {0.100895249545 0.54210120803 0.822127156051} Si17 24 0.0 1
14 {} {0.850153015224 0.464083803075 0.563119847685} Si18 25 0.0 1
14 {} {0.844804907866 0.228349865165 0.942665583738} Si19 26 0.0 1
14 {} {0.0988659601273 0.46501786061 0.693346316891} Si20 27 0.0 1
14 {} {0.0948977744909 0.229157144357 0.814955283248} Si21 28 0.0 1
8 {} {0.362006533635 0.588679531555 0.0463458639334} O5 29 0.0 1
1 {} {0.26231429013 0.59337341522 0.105931470238} H4 30 0.0 1
8 {} {0.125377965061 0.596719150229 0.748884932614} O6 31 0.0 1
1 {} {0.0193829822573 0.622200476451 0.73865232952} H5 32 0.0 1
8 {} {0.333775537772 0.17672628027 0.0410163769539} O7 33 0.0 1
1 {} {0.932806012327 0.173389497577 0.101254152432} H6 34 0.0 1
8 {} {0.0839480650854 0.178234844532 0.71475756504} O8 35 0.0 1
1 {} {0.183295250866 0.174851376991 0.654661625432} H7 36 0.0 1
14 {} {0.348102143739 0.306918802551 0.0632093302449} Si22 37 0.0 1
14 {} {0.348356609303 0.385316694193 0.444986961598} Si23 38 0.0 1
14 {} {0.598158235585 0.306840950098 0.192883882024} Si24 39 0.0 1
14 {} {0.598664640468 0.383107023117 0.317696743561} Si25 40 0.0 1
14 {} {0.354963521522 0.538437247371 0.431712970553} Si26 41 0.0 1
14 {} {0.606541273173 0.537610203813 0.307673699475} Si27 42 0.0 1
14 {} {0.349576034754 0.458260702269 0.0659916866001} Si28 43 0.0 1
14 {} {0.344781991753 0.22902244496 0.442014309582} Si29 44 0.0 1
14 {} {0.600774916607 0.458655825992 0.19312741562} Si30 45 0.0 1
14 {} {0.594764439691 0.228457216754 0.31405628204} Si31 46 0.0 1
8 {} {0.848410147866 0.594561762115 0.522335694149} O9 47 0.0 1
1 {} {0.941769488918 0.621238134912 0.518914500395} H8 48 0.0 1
8 {} {0.613673039286 0.589665104674 0.211607887011} O10 49 0.0 1
1 {} {0.512884905667 0.593307394832 0.152214239672} H9 50 0.0 1
8 {} {0.833772984196 0.177945324508 0.541528126509} O11 51 0.0 1
1 {} {0.433112218332 0.174482308502 0.601505528283} H10 52 0.0 1
8 {} {0.583857144401 0.176782340157 0.216010765205} O12 53 0.0 1
1 {} {0.682777441703 0.173385166958 0.155770029205} H11 54 0.0 1
14 {} {0.34851059666 0.307561315087 0.564171512001} Si32 55 0.0 1
14 {} {0.34909370235 0.383484758196 0.939544683188} Si33 56 0.0 1
14 {} {0.598470350748 0.307781780346 0.693523953668} Si34 57 0.0 1
14 {} {0.598928167464 0.385698254111 0.812107190844} Si35 58 0.0 1
14 {} {0.34765993509 0.53658110218 0.951253532909} Si36 59 0.0 1
14 {} {0.596826504286 0.538557831085 0.825498672729} Si37 60 0.0 1
14 {} {0.348779934803 0.463702129371 0.563781675927} Si38 61 0.0 1
14 {} {0.344824524705 0.228324318836 0.942754110292} Si39 62 0.0 1
14 {} {0.599479215878 0.463794772416 0.691892395259} Si40 63 0.0 1
14 {} {0.594814462086 0.229133111837 0.814876444109} Si41 64 0.0 1
8 {} {0.861283285681 0.589597652008 0.0443980059521} O13 65 0.0 1
1 {} {0.761906243383 0.593761173804 0.104914675426} H12 66 0.0 1
8 {} {0.594623535789 0.593213383 0.744191346868} O14 67 0.0 1
14 {} {0.6001457887 0.657304875497 0.743241205898} Si42 68 0.0 1
8 {} {0.83388685632 0.176773470312 0.0409727480398} O15 69 0.0 1
1 {} {0.432706143099 0.173341490285 0.101270038743} H13 70 0.0 1
8 {} {0.583836506929 0.178143623136 0.714903996364} O16 71 0.0 1
1 {} {0.683152325662 0.17482910035 0.65477181363} H14 72 0.0 1
7 {} {0.458226447966 0.682158349341 0.639789660231} N 73 0.0 1
1 {} {0.453887880531 0.723513157909 0.640655777684} H16 74 0.0 1
9 {} {0.79956053605 0.673994271958 0.721465515268} F4 75 0.0 1
9 {} {0.37453699653 0.680597917788 0.392956306918} F5 76 0.0 1
9 {} {0.561632503267 0.680676452472 0.877168773167} F3 77 0.0 1
9 {} {0.129927733854 0.669030467184 0.542088422754} F1 78 0.0 1
9 {} {0.441439493233 0.792087990105 0.653523408363} F2 79 0.0 1
9 {} {0.573428645937 0.782622585547 0.53737571044} F6 80 0.0 1
@end
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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}}}
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@data
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@end
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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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Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
IeqJ int 1
IgtJ int 0
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
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@data
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