iterations/neb0_image08_iter9.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image08
@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 {} {0.849363664743 0.307901651116 0.0624804201593} Si1 1 0.0 1
14 {} {0.850004076856 0.385346969896 0.444285893802} Si2 2 0.0 1
14 {} {0.099283965755 0.307613449929 0.192384548673} Si3 3 0.0 1
14 {} {0.0995506530154 0.383575622084 0.317643995753} Si4 4 0.0 1
14 {} {0.859852320352 0.542633101378 0.438356057306} Si5 5 0.0 1
14 {} {0.102957584099 0.537610006837 0.305367130793} Si6 6 0.0 1
14 {} {0.847080695759 0.459127406775 0.0665850243634} Si7 7 0.0 1
14 {} {0.845740192987 0.229982414148 0.442187669128} Si8 8 0.0 1
14 {} {0.0992695974735 0.458627750442 0.191982410621} Si9 9 0.0 1
14 {} {0.0954865625605 0.22920164787 0.313722263682} Si10 10 0.0 1
8 {} {0.328171679877 0.590751685566 0.528565227039} O1 11 0.0 1
14 {} {0.342888961278 0.656825145444 0.52138196618} Si11 12 0.0 1
8 {} {0.113084913994 0.589672612827 0.208842825553} O2 13 0.0 1
1 {} {0.012973256544 0.594268428835 0.149103883427} H1 14 0.0 1
8 {} {0.334644379264 0.178047472055 0.540391724142} O3 15 0.0 1
1 {} {0.933572355752 0.175282884034 0.601056608046} H2 16 0.0 1
8 {} {0.0843855701565 0.177451775306 0.215954509041} O4 17 0.0 1
1 {} {0.1833639799 0.173914357073 0.155819725165} H3 18 0.0 1
14 {} {0.849988926012 0.308242396421 0.565064620511} Si12 19 0.0 1
14 {} {0.849359049462 0.384630126673 0.938934226047} Si13 20 0.0 1
14 {} {0.0996105273353 0.309483956799 0.694630026793} Si14 21 0.0 1
14 {} {0.100593120142 0.388092784107 0.813080801971} Si15 22 0.0 1
14 {} {0.852428849613 0.537523407779 0.950336749859} Si16 23 0.0 1
14 {} {0.103378038727 0.541405512937 0.822055985958} Si17 24 0.0 1
14 {} {0.851332021445 0.464416453752 0.560380370806} Si18 25 0.0 1
14 {} {0.84572521416 0.229218649625 0.942491827838} Si19 26 0.0 1
14 {} {0.101048996178 0.46633890552 0.690561120454} Si20 27 0.0 1
14 {} {0.095895488338 0.230398838964 0.814981214704} Si21 28 0.0 1
8 {} {0.363387355581 0.589586593113 0.0466919910294} O5 29 0.0 1
1 {} {0.263073130355 0.594081519463 0.107008787235} H4 30 0.0 1
8 {} {0.11062644509 0.602573438454 0.778782412889} O6 31 0.0 1
1 {} {0.0957667539072 0.62785338719 0.706724789449} H5 32 0.0 1
8 {} {0.334675548863 0.177738602049 0.0410553902245} O7 33 0.0 1
1 {} {0.933652323504 0.174108761485 0.101057121183} H6 34 0.0 1
8 {} {0.0848660832494 0.179835314794 0.713961356016} O8 35 0.0 1
1 {} {0.184340822061 0.17602330689 0.654153333113} H7 36 0.0 1
14 {} {0.349429059036 0.307935127539 0.0626326834424} Si22 37 0.0 1
14 {} {0.350147405913 0.384670908586 0.4434437629} Si23 38 0.0 1
14 {} {0.599473663148 0.308139245317 0.192379105762} Si24 39 0.0 1
14 {} {0.600503592823 0.38419501275 0.317827073183} Si25 40 0.0 1
14 {} {0.349853165608 0.539335796461 0.434243654033} Si26 41 0.0 1
14 {} {0.606469022612 0.542260040478 0.313524030042} Si27 42 0.0 1
14 {} {0.353873028961 0.45888041823 0.0687838875486} Si28 43 0.0 1
14 {} {0.345341992804 0.22960998795 0.442059322867} Si29 44 0.0 1
14 {} {0.601872301759 0.461504876971 0.199869319707} Si30 45 0.0 1
14 {} {0.59560822313 0.229677072165 0.313953962863} Si31 46 0.0 1
8 {} {0.869964038739 0.591828841664 0.538233611134} O9 47 0.0 1
1 {} {0.952595251819 0.62155438216 0.534237601777} H8 48 0.0 1
8 {} {0.617415476103 0.591131744391 0.208443443875} O10 49 0.0 1
1 {} {0.514963094255 0.595445166734 0.150320251669} H9 50 0.0 1
8 {} {0.834404491198 0.178552885945 0.540858368675} O11 51 0.0 1
1 {} {0.433621649558 0.174716848957 0.600692259024} H10 52 0.0 1
8 {} {0.584826822812 0.178017411575 0.215899919413} O12 53 0.0 1
1 {} {0.68380731966 0.174399327784 0.155775390847} H11 54 0.0 1
14 {} {0.348896774126 0.307798857302 0.564854524125} Si32 55 0.0 1
14 {} {0.35131158742 0.384766869754 0.939536797804} Si33 56 0.0 1
14 {} {0.599333544638 0.308652435628 0.693417978758} Si34 57 0.0 1
14 {} {0.600230365254 0.386771807207 0.812005573549} Si35 58 0.0 1
14 {} {0.353468550578 0.537081903389 0.952930871856} Si36 59 0.0 1
14 {} {0.60067439039 0.541217601876 0.819658528299} Si37 60 0.0 1
14 {} {0.351319234636 0.463095599839 0.560913559928} Si38 61 0.0 1
14 {} {0.345891417978 0.22925186533 0.942656904403} Si39 62 0.0 1
14 {} {0.601323256195 0.464924239337 0.690640819139} Si40 63 0.0 1
14 {} {0.595709920712 0.229974306477 0.814716636116} Si41 64 0.0 1
8 {} {0.862008775273 0.590197802937 0.0437154325279} O13 65 0.0 1
1 {} {0.763227112744 0.594183132936 0.105530120254} H12 66 0.0 1
8 {} {0.594725920626 0.596950817672 0.742455242116} O14 67 0.0 1
14 {} {0.596923106265 0.661606512801 0.743050146623} Si42 68 0.0 1
8 {} {0.834692430381 0.177716432158 0.0409012153346} O15 69 0.0 1
1 {} {0.433693208869 0.174231275167 0.101179933723} H13 70 0.0 1
8 {} {0.584565898676 0.179167286098 0.71435987184} O16 71 0.0 1
1 {} {0.683886796336 0.175664108158 0.654315275721} H14 72 0.0 1
7 {} {0.453544371701 0.68799721025 0.640764514188} N 73 0.0 1
1 {} {0.442853627532 0.751774638142 0.647043775069} H16 74 0.0 1
9 {} {0.792201110445 0.679824370916 0.721486328657} F4 75 0.0 1
9 {} {0.282532405933 0.682114297663 0.389640936434} F5 76 0.0 1
9 {} {0.542211136659 0.680409394058 0.877536885176} F3 77 0.0 1
9 {} {0.140986079553 0.663821186916 0.581207402503} F1 78 0.0 1
9 {} {0.435771496278 0.787809097474 0.661616008558} F2 79 0.0 1
9 {} {0.558467455579 0.676189825368 0.466874400136} 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
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@end
@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
IltJ int 0
Length int 1
Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end