iterations/neb0_image03_iter32.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image03
@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 {} {0.848350545984 0.307136294989 0.0630124340187} Si1 1 0.0 1
14 {} {0.848715020178 0.385138845395 0.444551302963} Si2 2 0.0 1
14 {} {0.0983071670492 0.307016504844 0.192877238425} Si3 3 0.0 1
14 {} {0.098487729868 0.383133486323 0.317910984027} Si4 4 0.0 1
14 {} {0.855756279653 0.541374362712 0.436529539232} Si5 5 0.0 1
14 {} {0.103932071601 0.537503207786 0.307755946978} Si6 6 0.0 1
14 {} {0.848778255358 0.45834445471 0.0655426832179} Si7 7 0.0 1
14 {} {0.844942391607 0.229323264897 0.442123311422} Si8 8 0.0 1
14 {} {0.0995236744019 0.458326937396 0.192831135613} Si9 9 0.0 1
14 {} {0.0948077816229 0.228578215464 0.313974600448} Si10 10 0.0 1
8 {} {0.358623158514 0.593844400568 0.519503538918} O1 11 0.0 1
14 {} {0.331127726622 0.657752821651 0.528598298671} Si11 12 0.0 1
8 {} {0.111829343739 0.589575938909 0.211446898248} O2 13 0.0 1
1 {} {0.0119929114107 0.593533943778 0.151087805085} H1 14 0.0 1
8 {} {0.333908029252 0.177826736335 0.541178945746} O3 15 0.0 1
1 {} {0.933087884241 0.174759307681 0.601596525423} H2 16 0.0 1
8 {} {0.083634253666 0.176915254312 0.215914088168} O4 17 0.0 1
1 {} {0.182725191312 0.173347590082 0.155848842285} H3 18 0.0 1
14 {} {0.84878931313 0.307683342316 0.564596916583} Si12 19 0.0 1
14 {} {0.849082105863 0.383625514898 0.938968181166} Si13 20 0.0 1
14 {} {0.0986838331919 0.308107410974 0.693769773326} Si14 21 0.0 1
14 {} {0.0994572170333 0.386212733256 0.812637396041} Si15 22 0.0 1
14 {} {0.848756016643 0.537262019055 0.948921874617} Si16 23 0.0 1
14 {} {0.0993152013398 0.541723759886 0.823193207216} Si17 24 0.0 1
14 {} {0.850097802779 0.464032278739 0.561887720052} Si18 25 0.0 1
14 {} {0.845002319999 0.22852375904 0.942641109601} Si19 26 0.0 1
14 {} {0.0990665759302 0.465128883124 0.693006467123} Si20 27 0.0 1
14 {} {0.0950330119194 0.229401917138 0.814905217992} Si21 28 0.0 1
8 {} {0.36248378532 0.588734067965 0.0466070858109} O5 29 0.0 1
1 {} {0.262249384199 0.59360094512 0.106146799877} H4 30 0.0 1
8 {} {0.129245626507 0.598884764705 0.753906726653} O6 31 0.0 1
1 {} {0.0341675981013 0.623661484692 0.731023506886} H5 32 0.0 1
8 {} {0.33374170604 0.176961652668 0.0411323943545} O7 33 0.0 1
1 {} {0.932904253807 0.173452869644 0.101226163471} H6 34 0.0 1
8 {} {0.0839360726044 0.178606546002 0.714464586003} O8 35 0.0 1
1 {} {0.18342682723 0.17503191779 0.654575299208} H7 36 0.0 1
14 {} {0.348377419423 0.307112175482 0.0630582382789} Si22 37 0.0 1
14 {} {0.349044782577 0.384964194741 0.4440833955} Si23 38 0.0 1
14 {} {0.598394043526 0.307145971375 0.192826607893} Si24 39 0.0 1
14 {} {0.599237661237 0.383170198302 0.317941203256} Si25 40 0.0 1
14 {} {0.354638704638 0.540720205833 0.43489297572} Si26 41 0.0 1
14 {} {0.605617552628 0.538586346364 0.309117423738} Si27 42 0.0 1
14 {} {0.350688613926 0.458303379135 0.066586333963} Si28 43 0.0 1
14 {} {0.34492656229 0.229077478235 0.441965871368} Si29 44 0.0 1
14 {} {0.600536605015 0.458914193898 0.194777548629} Si30 45 0.0 1
14 {} {0.594976818369 0.22871116423 0.313960972006} Si31 46 0.0 1
8 {} {0.853061748195 0.594233677719 0.526041254104} O9 47 0.0 1
1 {} {0.944124507866 0.621534311632 0.522122745201} H8 48 0.0 1
8 {} {0.614305029961 0.589851837431 0.211070123792} O10 49 0.0 1
1 {} {0.513393950453 0.593906285495 0.151467843305} H9 50 0.0 1
8 {} {0.833776202764 0.178123120829 0.541482648487} O11 51 0.0 1
1 {} {0.433114588555 0.174432373925 0.601340575776} H10 52 0.0 1
8 {} {0.58393513731 0.177067765686 0.21585159661} O12 53 0.0 1
1 {} {0.682942485619 0.173491999843 0.155712082959} H11 54 0.0 1
14 {} {0.348442559648 0.307465713963 0.564488605196} Si32 55 0.0 1
14 {} {0.349572088636 0.383728955015 0.939478496782} Si33 56 0.0 1
14 {} {0.598575620898 0.307889537236 0.693416686371} Si34 57 0.0 1
14 {} {0.59925401265 0.385887457741 0.812282513204} Si35 58 0.0 1
14 {} {0.348461180555 0.536805039334 0.950545652749} Si36 59 0.0 1
14 {} {0.596987471448 0.540163760818 0.822847005662} Si37 60 0.0 1
14 {} {0.349616480978 0.46389559543 0.562572108844} Si38 61 0.0 1
14 {} {0.344946752768 0.228502642758 0.942754319959} Si39 62 0.0 1
14 {} {0.600093980131 0.464410496183 0.692479073572} Si40 63 0.0 1
14 {} {0.59492367259 0.229260886754 0.814896493554} Si41 64 0.0 1
8 {} {0.862018064571 0.589410409641 0.044582055657} O13 65 0.0 1
1 {} {0.762297421827 0.593948603555 0.104965996216} H12 66 0.0 1
8 {} {0.594366713267 0.594823281245 0.742685668961} O14 67 0.0 1
14 {} {0.598562365421 0.659506751056 0.742973675524} Si42 68 0.0 1
8 {} {0.833891287511 0.177002865015 0.041067982824} O15 69 0.0 1
1 {} {0.432831958493 0.173433717642 0.101218074022} H13 70 0.0 1
8 {} {0.583797516849 0.17837555219 0.714671959272} O16 71 0.0 1
1 {} {0.683225096496 0.174932501171 0.65466795011} H14 72 0.0 1
7 {} {0.452861647023 0.683427692491 0.641699446199} N 73 0.0 1
1 {} {0.447945699631 0.726364981564 0.645188185679} H16 74 0.0 1
9 {} {0.800558345877 0.674803893763 0.721298568491} F4 75 0.0 1
9 {} {0.36269511375 0.678809857547 0.392114319166} F5 76 0.0 1
9 {} {0.557992678464 0.680488945517 0.879181647435} F3 77 0.0 1
9 {} {0.124652067106 0.668381223189 0.552754025361} F1 78 0.0 1
9 {} {0.445109290943 0.784600341691 0.649664531034} F2 79 0.0 1
9 {} {0.573303104318 0.764699500671 0.519562313412} 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
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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