iterations/neb0_image03_iter7.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 {} {0.848257730007 0.307026970755 0.0630814975604} Si1 1 0.0 1
14 {} {0.848665332977 0.385123297768 0.444572475447} Si2 2 0.0 1
14 {} {0.0981111290839 0.306962100857 0.193033297919} Si3 3 0.0 1
14 {} {0.0984925376688 0.383099238676 0.317943115987} Si4 4 0.0 1
14 {} {0.855579755325 0.541212375958 0.43589383645} Si5 5 0.0 1
14 {} {0.103254465189 0.537246914828 0.307419029691} Si6 6 0.0 1
14 {} {0.848521257824 0.45825133415 0.0655496848816} Si7 7 0.0 1
14 {} {0.844608329008 0.229166038545 0.442104892808} Si8 8 0.0 1
14 {} {0.0990737760764 0.458263155741 0.192805485706} Si9 9 0.0 1
14 {} {0.0945662087396 0.228495924442 0.314047757629} Si10 10 0.0 1
8 {} {0.35070980928 0.592002857231 0.521780208844} O1 11 0.0 1
14 {} {0.346887403916 0.656929202703 0.524267807383} Si11 12 0.0 1
8 {} {0.112049687293 0.589532125211 0.211640186161} O2 13 0.0 1
1 {} {0.0121267030958 0.593464416126 0.151523795828} H1 14 0.0 1
8 {} {0.333673788364 0.17775970286 0.541237836488} O3 15 0.0 1
1 {} {0.932860931022 0.174741435203 0.601751468162} H2 16 0.0 1
8 {} {0.0835193867325 0.176847537109 0.216046477441} O4 17 0.0 1
1 {} {0.182492753455 0.173314404738 0.155866818017} H3 18 0.0 1
14 {} {0.848330326645 0.307594985055 0.564390601111} Si12 19 0.0 1
14 {} {0.849171280048 0.383506539132 0.938963053563} Si13 20 0.0 1
14 {} {0.0982652937544 0.308008837527 0.693640727611} Si14 21 0.0 1
14 {} {0.0993898786822 0.386135298544 0.812325861493} Si15 22 0.0 1
14 {} {0.850648235736 0.53684611308 0.949759381183} Si16 23 0.0 1
14 {} {0.0991731380656 0.54042323219 0.822837272107} Si17 24 0.0 1
14 {} {0.850191831963 0.464031600277 0.562097660395} Si18 25 0.0 1
14 {} {0.844599008032 0.228420044799 0.942774849608} Si19 26 0.0 1
14 {} {0.0994463124366 0.464673594359 0.692295451203} Si20 27 0.0 1
14 {} {0.0946420473375 0.229308767295 0.814971316401} Si21 28 0.0 1
8 {} {0.361332784885 0.58885648363 0.0461898981107} O5 29 0.0 1
1 {} {0.261728306528 0.593448385611 0.106439275347} H4 30 0.0 1
8 {} {0.118010505742 0.595563978525 0.754808447834} O6 31 0.0 1
1 {} {0.0339457400856 0.626393682575 0.727508524001} H5 32 0.0 1
8 {} {0.333574783791 0.176843409654 0.0410823303602} O7 33 0.0 1
1 {} {0.932633330013 0.173422828979 0.10135678934} H6 34 0.0 1
8 {} {0.0837840556427 0.178471685669 0.71469923378} O8 35 0.0 1
1 {} {0.183147317736 0.174966641221 0.654670260341} H7 36 0.0 1
14 {} {0.348093917189 0.307005175751 0.0631464502629} Si22 37 0.0 1
14 {} {0.348966145568 0.384729557705 0.444108860757} Si23 38 0.0 1
14 {} {0.598231934951 0.307016089166 0.192866000415} Si24 39 0.0 1
14 {} {0.599069517025 0.383187374205 0.317719321238} Si25 40 0.0 1
14 {} {0.353656794304 0.538975180188 0.433652416226} Si26 41 0.0 1
14 {} {0.605585649881 0.538567995979 0.309069734958} Si27 42 0.0 1
14 {} {0.350187497818 0.458116033967 0.0664737888272} Si28 43 0.0 1
14 {} {0.344633419374 0.228985307786 0.442046448915} Si29 44 0.0 1
14 {} {0.600213759107 0.458994965133 0.194760554909} Si30 45 0.0 1
14 {} {0.594636442441 0.228524516085 0.313903888891} Si31 46 0.0 1
8 {} {0.850617995616 0.594549216214 0.523315660194} O9 47 0.0 1
1 {} {0.943754389568 0.621176134964 0.52369621186} H8 48 0.0 1
8 {} {0.615056463378 0.589350214711 0.209394766757} O10 49 0.0 1
1 {} {0.513223856289 0.5936218899 0.150877042937} H9 50 0.0 1
8 {} {0.83362135385 0.178034144227 0.541542158802} O11 51 0.0 1
1 {} {0.43277425886 0.174449676276 0.601519876062} H10 52 0.0 1
8 {} {0.583791530288 0.176875534326 0.215890480639} O12 53 0.0 1
1 {} {0.682689433103 0.173378736277 0.155612744513} H11 54 0.0 1
14 {} {0.348125568619 0.307357994872 0.564369454778} Si32 55 0.0 1
14 {} {0.349282125092 0.383519941198 0.939249110497} Si33 56 0.0 1
14 {} {0.598215564461 0.307759295958 0.693383884511} Si34 57 0.0 1
14 {} {0.599229444112 0.385649675337 0.812368958149} Si35 58 0.0 1
14 {} {0.349288108221 0.536675535735 0.951101994889} Si36 59 0.0 1
14 {} {0.59813797545 0.539743508101 0.822590539623} Si37 60 0.0 1
14 {} {0.349781295042 0.463167916352 0.562741163087} Si38 61 0.0 1
14 {} {0.344550625979 0.228408398106 0.942860304296} Si39 62 0.0 1
14 {} {0.600105775638 0.463961823171 0.692077794891} Si40 63 0.0 1
14 {} {0.594545755472 0.229180298329 0.814966295487} Si41 64 0.0 1
8 {} {0.861996378833 0.589383253821 0.0441516023424} O13 65 0.0 1
1 {} {0.762431058584 0.593405718728 0.104965346526} H12 66 0.0 1
8 {} {0.592711081829 0.594668528505 0.742925591706} O14 67 0.0 1
14 {} {0.600256914459 0.659773411 0.740200930963} Si42 68 0.0 1
8 {} {0.833767121704 0.176865959796 0.0410311984675} O15 69 0.0 1
1 {} {0.43259707246 0.173350635077 0.101244126848} H13 70 0.0 1
8 {} {0.583637122294 0.178297248492 0.714851386789} O16 71 0.0 1
1 {} {0.682946982593 0.174922698068 0.65472392366} H14 72 0.0 1
7 {} {0.4657426977 0.685949073453 0.634695156149} N 73 0.0 1
1 {} {0.454320447815 0.732075141998 0.641590081985} H16 74 0.0 1
9 {} {0.803314371098 0.674313225459 0.721433785275} F4 75 0.0 1
9 {} {0.361959673854 0.681086817461 0.38651654564} F5 76 0.0 1
9 {} {0.556193730717 0.68075015036 0.875826333354} F3 77 0.0 1
9 {} {0.143440215972 0.668317268869 0.550525411784} F1 78 0.0 1
9 {} {0.427453495165 0.79226356084 0.665125878908} F2 79 0.0 1
9 {} {0.567742555883 0.761694347993 0.537761519466} 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
@data
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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