iterations/neb0_image05_iter33.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 {} {0.848582863175 0.307317104541 0.0633654642791} Si1 1 0.0 1
14 {} {0.849127389869 0.385153061092 0.443974513625} Si2 2 0.0 1
14 {} {0.0985579632636 0.307125919983 0.192421278836} Si3 3 0.0 1
14 {} {0.0986158831774 0.383316605 0.318193376708} Si4 4 0.0 1
14 {} {0.855778143249 0.540882621133 0.435964726334} Si5 5 0.0 1
14 {} {0.103214719156 0.537431850738 0.307798427773} Si6 6 0.0 1
14 {} {0.848468612703 0.458595193269 0.0661162483332} Si7 7 0.0 1
14 {} {0.845131714813 0.229494215053 0.441980673629} Si8 8 0.0 1
14 {} {0.0994884184241 0.45848102086 0.191575255326} Si9 9 0.0 1
14 {} {0.0949523108507 0.22872975142 0.314097203479} Si10 10 0.0 1
8 {} {0.355867891108 0.593933416762 0.518751629721} O1 11 0.0 1
14 {} {0.324684198339 0.656060861863 0.519835222857} Si11 12 0.0 1
8 {} {0.111836226739 0.589987270573 0.211561528155} O2 13 0.0 1
1 {} {0.0123014021534 0.593374691109 0.150783687677} H1 14 0.0 1
8 {} {0.334110656517 0.177863907137 0.540975127665} O3 15 0.0 1
1 {} {0.933192157261 0.174975624219 0.601489087618} H2 16 0.0 1
8 {} {0.0838052246997 0.176950322801 0.215943549711} O4 17 0.0 1
1 {} {0.182848560387 0.173559842675 0.155831649465} H3 18 0.0 1
14 {} {0.84901612269 0.307790916845 0.565099031822} Si12 19 0.0 1
14 {} {0.849218862532 0.38387809941 0.938591476714} Si13 20 0.0 1
14 {} {0.0988131393865 0.308371847463 0.693562025905} Si14 21 0.0 1
14 {} {0.0996421908064 0.386564101501 0.813440321486} Si15 22 0.0 1
14 {} {0.849310851112 0.537452376667 0.947954060646} Si16 23 0.0 1
14 {} {0.100188709355 0.541839994922 0.824265508414} Si17 24 0.0 1
14 {} {0.850394300818 0.464011512476 0.562518523544} Si18 25 0.0 1
14 {} {0.845136851786 0.228705203466 0.942467921347} Si19 26 0.0 1
14 {} {0.0990820702277 0.465590109995 0.692065306997} Si20 27 0.0 1
14 {} {0.0952178070865 0.229628780013 0.815095296343} Si21 28 0.0 1
8 {} {0.36350679153 0.589077124808 0.0463655173011} O5 29 0.0 1
1 {} {0.262834004773 0.593456964445 0.10558829725} H4 30 0.0 1
8 {} {0.136646801984 0.601269266131 0.760529864868} O6 31 0.0 1
1 {} {0.041810491931 0.622199212325 0.726193517133} H5 32 0.0 1
8 {} {0.333933740229 0.177037011422 0.041088339118} O7 33 0.0 1
1 {} {0.933031155113 0.173676051546 0.10118486762} H6 34 0.0 1
8 {} {0.08414111712 0.178776675662 0.714383351734} O8 35 0.0 1
1 {} {0.183600142813 0.175332093339 0.654477793143} H7 36 0.0 1
14 {} {0.348707707643 0.307307508155 0.0634178810451} Si22 37 0.0 1
14 {} {0.349231112041 0.385022083872 0.443337085061} Si23 38 0.0 1
14 {} {0.598674765152 0.307394421834 0.192504780788} Si24 39 0.0 1
14 {} {0.599692955405 0.383383638988 0.318637636233} Si25 40 0.0 1
14 {} {0.354489292458 0.539258448966 0.432463195561} Si26 41 0.0 1
14 {} {0.606488439334 0.538793818681 0.309765600445} Si27 42 0.0 1
14 {} {0.351278781073 0.458562509123 0.0675907612621} Si28 43 0.0 1
14 {} {0.3450203732 0.229279947514 0.441796619261} Si29 44 0.0 1
14 {} {0.600747628733 0.459204878036 0.194339191045} Si30 45 0.0 1
14 {} {0.595125918431 0.228984086873 0.314124319597} Si31 46 0.0 1
8 {} {0.853723914934 0.594009076973 0.529242245893} O9 47 0.0 1
1 {} {0.943693009707 0.620940377072 0.521721901333} H8 48 0.0 1
8 {} {0.613736112624 0.590622196839 0.212055331872} O10 49 0.0 1
1 {} {0.513504200902 0.593706856813 0.151495455862} H9 50 0.0 1
8 {} {0.833933105018 0.178149527405 0.541336769441} O11 51 0.0 1
1 {} {0.433245212177 0.174612829371 0.60117580565} H10 52 0.0 1
8 {} {0.584142964143 0.177221260124 0.215908880203} O12 53 0.0 1
1 {} {0.68309545683 0.173787379362 0.155729484759} H11 54 0.0 1
14 {} {0.348487467431 0.307599383585 0.564950433792} Si32 55 0.0 1
14 {} {0.349869163633 0.384034050017 0.939190073212} Si33 56 0.0 1
14 {} {0.598736833982 0.308063935031 0.692966966988} Si34 57 0.0 1
14 {} {0.599434883673 0.386076920234 0.812867428614} Si35 58 0.0 1
14 {} {0.347582871893 0.536655325533 0.950416631858} Si36 59 0.0 1
14 {} {0.596208146744 0.539788471626 0.824115280811} Si37 60 0.0 1
14 {} {0.349777487979 0.4637466746 0.563754306578} Si38 61 0.0 1
14 {} {0.345136666166 0.228698701657 0.942620891821} Si39 62 0.0 1
14 {} {0.600579969983 0.464579828 0.691375345145} Si40 63 0.0 1
14 {} {0.595066460677 0.22943159174 0.81501835648} Si41 64 0.0 1
8 {} {0.861873080507 0.589823383231 0.0442184301187} O13 65 0.0 1
1 {} {0.762498886937 0.59379862795 0.104836477468} H12 66 0.0 1
8 {} {0.5913321745 0.596598095191 0.74260091339} O14 67 0.0 1
14 {} {0.607968470035 0.659310515297 0.738873170762} Si42 68 0.0 1
8 {} {0.834051207164 0.177076509653 0.0410055032619} O15 69 0.0 1
1 {} {0.432968978991 0.173694493043 0.101223022009} H13 70 0.0 1
8 {} {0.583981973954 0.17846663204 0.714611089638} O16 71 0.0 1
1 {} {0.68337088482 0.175173089665 0.654578082954} H14 72 0.0 1
7 {} {0.482152182799 0.687664598718 0.614052749902} N 73 0.0 1
1 {} {0.431732385652 0.753277935033 0.656223047567} H16 74 0.0 1
9 {} {0.803971974103 0.677671923132 0.719829274506} F4 75 0.0 1
9 {} {0.342492136316 0.67777748363 0.384749979547} F5 76 0.0 1
9 {} {0.548882243178 0.681475497875 0.869303730431} F3 77 0.0 1
9 {} {0.129832853285 0.669568641504 0.563057498109} F1 78 0.0 1
9 {} {0.42040561648 0.787801245718 0.676399766701} F2 79 0.0 1
9 {} {0.583027201982 0.718449291026 0.529240241018} 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