iterations/neb0_image02_iter11.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 {} {0.848036449454 0.306846013295 0.0632385030132} Si1 1 0.0 1
14 {} {0.848374262488 0.385077740973 0.444663194027} Si2 2 0.0 1
14 {} {0.0978717969685 0.306827918153 0.193131638438} Si3 3 0.0 1
14 {} {0.0982611535591 0.383012836643 0.31798438349} Si4 4 0.0 1
14 {} {0.854740148314 0.540829847217 0.435123187926} Si5 5 0.0 1
14 {} {0.103288079732 0.537163174775 0.30796747558} Si6 6 0.0 1
14 {} {0.848835467645 0.458088125681 0.0653217705328} Si7 7 0.0 1
14 {} {0.84437256273 0.229011587589 0.442050110042} Si8 8 0.0 1
14 {} {0.099057163401 0.458185370292 0.192986347291} Si9 9 0.0 1
14 {} {0.0943924765694 0.228356237552 0.314158659223} Si10 10 0.0 1
8 {} {0.357166656245 0.592781580501 0.520251344299} O1 11 0.0 1
14 {} {0.346510876231 0.657520579424 0.523989926823} Si11 12 0.0 1
8 {} {0.111825212141 0.589515537014 0.212256106402} O2 13 0.0 1
1 {} {0.0119390564366 0.593282216913 0.152024548128} H1 14 0.0 1
8 {} {0.3334847347 0.177685733145 0.541425490841} O3 15 0.0 1
1 {} {0.932724221957 0.174636501378 0.601893216052} H2 16 0.0 1
8 {} {0.0833337149525 0.176702105443 0.216042923465} O4 17 0.0 1
1 {} {0.182327258115 0.173199743491 0.155874904141} H3 18 0.0 1
14 {} {0.848017392105 0.307460554892 0.564293929934} Si12 19 0.0 1
14 {} {0.849137323071 0.383275683625 0.938991863562} Si13 20 0.0 1
14 {} {0.0980186467249 0.307706243675 0.693427189577} Si14 21 0.0 1
14 {} {0.0991592216429 0.385732429581 0.812112173127} Si15 22 0.0 1
14 {} {0.850025533438 0.536689000232 0.94937687055} Si16 23 0.0 1
14 {} {0.0981437368455 0.539562383408 0.824233910383} Si17 24 0.0 1
14 {} {0.849956494806 0.463942761478 0.562424596319} Si18 25 0.0 1
14 {} {0.844390720627 0.228267858459 0.942786259619} Si19 26 0.0 1
14 {} {0.0990757248874 0.464307837158 0.692667445342} Si20 27 0.0 1
14 {} {0.0943992094588 0.229100043121 0.814986994348} Si21 28 0.0 1
8 {} {0.361015369677 0.588733567227 0.0461306654301} O5 29 0.0 1
1 {} {0.261437402545 0.593302206029 0.106292349866} H4 30 0.0 1
8 {} {0.115098286875 0.596909393278 0.747174962402} O6 31 0.0 1
1 {} {0.0259289557379 0.624082578062 0.733516464602} H5 32 0.0 1
8 {} {0.333349786618 0.176640610299 0.0411030756443} O7 33 0.0 1
1 {} {0.932438897775 0.17328780534 0.101414780691} H6 34 0.0 1
8 {} {0.0835624363779 0.178172008239 0.714835604891} O8 35 0.0 1
1 {} {0.182908633235 0.174755569286 0.654778310446} H7 36 0.0 1
14 {} {0.347841607264 0.306814201852 0.0632853771346} Si22 37 0.0 1
14 {} {0.348705871178 0.384745997508 0.444253947889} Si23 38 0.0 1
14 {} {0.597957203034 0.306787978745 0.192925730134} Si24 39 0.0 1
14 {} {0.59877800484 0.382982931421 0.317686812699} Si25 40 0.0 1
14 {} {0.354464956024 0.538828392659 0.433139121325} Si26 41 0.0 1
14 {} {0.605522817392 0.537672318575 0.308126062516} Si27 42 0.0 1
14 {} {0.349469823775 0.457980789068 0.0660043076644} Si28 43 0.0 1
14 {} {0.344492086583 0.228869357636 0.441994438977} Si29 44 0.0 1
14 {} {0.599863990624 0.458465158538 0.19372162322} Si30 45 0.0 1
14 {} {0.594454020898 0.228302796417 0.313947871189} Si31 46 0.0 1
8 {} {0.846566868586 0.595244428778 0.520464542457} O9 47 0.0 1
1 {} {0.94196385204 0.621058665578 0.521313249657} H8 48 0.0 1
8 {} {0.614431594249 0.589061019384 0.209816924479} O10 49 0.0 1
1 {} {0.512812118212 0.593231881517 0.150973382564} H9 50 0.0 1
8 {} {0.833460360803 0.1779086904 0.541694401446} O11 51 0.0 1
1 {} {0.432621923292 0.17440175092 0.601689606925} H10 52 0.0 1
8 {} {0.583572856396 0.176626091773 0.215875906451} O12 53 0.0 1
1 {} {0.68247058441 0.173177969283 0.155587455319} H11 54 0.0 1
14 {} {0.347964964522 0.307270120849 0.564315822165} Si32 55 0.0 1
14 {} {0.348870460824 0.383266584492 0.939220219597} Si33 56 0.0 1
14 {} {0.598012447387 0.30758055245 0.69334595335} Si34 57 0.0 1
14 {} {0.599023039114 0.385420451319 0.812446529224} Si35 58 0.0 1
14 {} {0.348386605738 0.536541438776 0.950469975013} Si36 59 0.0 1
14 {} {0.597608135186 0.539348662793 0.823649430447} Si37 60 0.0 1
14 {} {0.349514200107 0.463177576793 0.563156521273} Si38 61 0.0 1
14 {} {0.344276472494 0.228245704874 0.942858598996} Si39 62 0.0 1
14 {} {0.599863450761 0.463772452602 0.692388758171} Si40 63 0.0 1
14 {} {0.594328102711 0.229034680876 0.815047258001} Si41 64 0.0 1
8 {} {0.862083839494 0.589241231034 0.0442586639731} O13 65 0.0 1
1 {} {0.762262178586 0.593243380746 0.104804994348} H12 66 0.0 1
8 {} {0.592035056186 0.594593648525 0.742594056922} O14 67 0.0 1
14 {} {0.601360811291 0.659177222903 0.740229962974} Si42 68 0.0 1
8 {} {0.833575640241 0.176676667504 0.0410745495509} O15 69 0.0 1
1 {} {0.432378708911 0.173177359335 0.101262071} H13 70 0.0 1
8 {} {0.583444044711 0.17809847313 0.71493662453} O16 71 0.0 1
1 {} {0.682767583599 0.174774889803 0.654810771328} H14 72 0.0 1
7 {} {0.468138361253 0.686672057556 0.634461870004} N 73 0.0 1
1 {} {0.456688567397 0.726988049332 0.640524561388} H16 74 0.0 1
9 {} {0.805752198385 0.673228244293 0.721322774534} F4 75 0.0 1
9 {} {0.376709929589 0.680602911919 0.385930841581} F5 76 0.0 1
9 {} {0.559006422409 0.680862153127 0.875434611713} F3 77 0.0 1
9 {} {0.142295296132 0.669324813127 0.544490042153} F1 78 0.0 1
9 {} {0.425606853184 0.792842314109 0.665856106038} F2 79 0.0 1
9 {} {0.572033694692 0.778460863425 0.551927822326} 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