iterations/neb0_image01_iter59.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image01
@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 {} {0.847961922765 0.30673557461 0.0634189446977} Si1 1 0.0 1
14 {} {0.848024056723 0.385104998965 0.444825162878} Si2 2 0.0 1
14 {} {0.0977929075287 0.306756870159 0.19332427782} Si3 3 0.0 1
14 {} {0.0978757806641 0.383046043826 0.318103853833} Si4 4 0.0 1
14 {} {0.853499024434 0.54066690487 0.435155006066} Si5 5 0.0 1
14 {} {0.102844070563 0.537084841098 0.308611153117} Si6 6 0.0 1
14 {} {0.850021089565 0.458232651222 0.0646580019566} Si7 7 0.0 1
14 {} {0.844383627097 0.228883955766 0.441998058976} Si8 8 0.0 1
14 {} {0.0989397039014 0.458209735993 0.19312152431} Si9 9 0.0 1
14 {} {0.0944122356232 0.228221011656 0.314247338578} Si10 10 0.0 1
8 {} {0.36171693253 0.592922873976 0.517989479477} O1 11 0.0 1
14 {} {0.344897951793 0.656925344371 0.521331490418} Si11 12 0.0 1
8 {} {0.111261606932 0.589581392767 0.213112476428} O2 13 0.0 1
1 {} {0.0115348783497 0.593097061463 0.152775109353} H1 14 0.0 1
8 {} {0.333668623789 0.177692828764 0.541545207215} O3 15 0.0 1
1 {} {0.932864233745 0.17450334354 0.601869053899} H2 16 0.0 1
8 {} {0.0834404820014 0.176575445331 0.216013804728} O4 17 0.0 1
1 {} {0.18242188491 0.173109318239 0.155801315761} H3 18 0.0 1
14 {} {0.847901338001 0.307363513474 0.564245699132} Si12 19 0.0 1
14 {} {0.849168939408 0.383188140401 0.939092486999} Si13 20 0.0 1
14 {} {0.0981109691275 0.307500430461 0.69316045496} Si14 21 0.0 1
14 {} {0.098961861351 0.385388753548 0.812052482215} Si15 22 0.0 1
14 {} {0.850295062008 0.536935914254 0.948977282429} Si16 23 0.0 1
14 {} {0.0989696209763 0.54065862955 0.822671230728} Si17 24 0.0 1
14 {} {0.849678481815 0.46386634017 0.563151197789} Si18 25 0.0 1
14 {} {0.844336684857 0.22813154145 0.942671058287} Si19 26 0.0 1
14 {} {0.0986574332929 0.464081590691 0.693272642563} Si20 27 0.0 1
14 {} {0.0943798701023 0.228905182517 0.814918553489} Si21 28 0.0 1
8 {} {0.36096354203 0.588626705332 0.0462511616438} O5 29 0.0 1
1 {} {0.261390921503 0.593243695497 0.106226192126} H4 30 0.0 1
8 {} {0.111148164079 0.59634882062 0.742757496153} O6 31 0.0 1
1 {} {0.0141283963717 0.621387446326 0.740974585103} H5 32 0.0 1
8 {} {0.333394155555 0.176448493843 0.0410466370518} O7 33 0.0 1
1 {} {0.93252544354 0.173169396999 0.101302232536} H6 34 0.0 1
8 {} {0.0836404977201 0.177878167197 0.71495212064} O8 35 0.0 1
1 {} {0.182974949168 0.174535953208 0.654848930721} H7 36 0.0 1
14 {} {0.347746986146 0.306643957962 0.0635069360209} Si22 37 0.0 1
14 {} {0.348285444211 0.384941192066 0.444448357653} Si23 38 0.0 1
14 {} {0.597842535795 0.306649021392 0.193147554874} Si24 39 0.0 1
14 {} {0.598398383934 0.38297784161 0.317695145094} Si25 40 0.0 1
14 {} {0.355201024585 0.538804272834 0.432752870712} Si26 41 0.0 1
14 {} {0.605669724344 0.536859161109 0.307130546879} Si27 42 0.0 1
14 {} {0.348643858117 0.457829035568 0.0658584818619} Si28 43 0.0 1
14 {} {0.344548181609 0.228839769007 0.441953256642} Si29 44 0.0 1
14 {} {0.600261766952 0.458002889657 0.191960047582} Si30 45 0.0 1
14 {} {0.594472713954 0.228149224943 0.314086550234} Si31 46 0.0 1
8 {} {0.842978780725 0.595629358192 0.517692961302} O9 47 0.0 1
1 {} {0.939647774923 0.62101087672 0.517541301709} H8 48 0.0 1
8 {} {0.613648587549 0.588980291614 0.210889344181} O10 49 0.0 1
1 {} {0.512390433699 0.592940235702 0.15185229601} H9 50 0.0 1
8 {} {0.833555079015 0.177774961708 0.541706831965} O11 51 0.0 1
1 {} {0.43290234085 0.17439766404 0.601740681947} H10 52 0.0 1
8 {} {0.583547133423 0.176456310578 0.215961263506} O12 53 0.0 1
1 {} {0.682503908031 0.173050640555 0.15571568283} H11 54 0.0 1
14 {} {0.348078637986 0.307315831062 0.564135303055} Si32 55 0.0 1
14 {} {0.348489456885 0.383056233901 0.939341261619} Si33 56 0.0 1
14 {} {0.597978988588 0.307414714874 0.693300810978} Si34 57 0.0 1
14 {} {0.598807324057 0.385147794009 0.812683432182} Si35 58 0.0 1
14 {} {0.347756574237 0.536483631874 0.950412128598} Si36 59 0.0 1
14 {} {0.597409519208 0.538588024469 0.824997812485} Si37 60 0.0 1
14 {} {0.348992892513 0.46325921183 0.563898507666} Si38 61 0.0 1
14 {} {0.344224173869 0.22808153982 0.942782684378} Si39 62 0.0 1
14 {} {0.599492828534 0.463424348554 0.692769390322} Si40 63 0.0 1
14 {} {0.594300313856 0.22888404926 0.815029644624} Si41 64 0.0 1
8 {} {0.861775767201 0.589407720001 0.0442809798525} O13 65 0.0 1
1 {} {0.761800945845 0.593323742373 0.104581186178} H12 66 0.0 1
8 {} {0.592072950577 0.593575192392 0.743142846933} O14 67 0.0 1
14 {} {0.60311573519 0.657708444591 0.741345005117} Si42 68 0.0 1
8 {} {0.833591141998 0.176527154518 0.0410063499825} O15 69 0.0 1
1 {} {0.432395998749 0.173044685264 0.101265392176} H13 70 0.0 1
8 {} {0.583583095114 0.177877941547 0.715033759989} O16 71 0.0 1
1 {} {0.682933041141 0.174590495487 0.654914332457} H14 72 0.0 1
7 {} {0.467300439354 0.683793753734 0.634746854777} N 73 0.0 1
1 {} {0.457168403682 0.724662318161 0.640546295622} H16 74 0.0 1
9 {} {0.806512791701 0.672056300513 0.720996037532} F4 75 0.0 1
9 {} {0.391100455453 0.680404889347 0.38826165433} F5 76 0.0 1
9 {} {0.562180504026 0.680924801127 0.875498186107} F3 77 0.0 1
9 {} {0.139620758259 0.670205995944 0.535683041883} F1 78 0.0 1
9 {} {0.425177412812 0.793605166737 0.664909153321} F2 79 0.0 1
9 {} {0.579750544833 0.796124726047 0.562575437193} 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
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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