iterations/neb0_image03_iter28.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 {} {0.848349136555 0.307122218706 0.0629913519227} Si1 1 0.0 1
14 {} {0.848712537922 0.385137470868 0.444550388156} Si2 2 0.0 1
14 {} {0.0982874194594 0.307011681949 0.192933911729} Si3 3 0.0 1
14 {} {0.0984827440929 0.38313326241 0.317917746482} Si4 4 0.0 1
14 {} {0.855899136328 0.541390456315 0.436431165882} Si5 5 0.0 1
14 {} {0.103636146898 0.537377497768 0.307537929386} Si6 6 0.0 1
14 {} {0.848535552801 0.458289004148 0.0656638593904} Si7 7 0.0 1
14 {} {0.844882673827 0.229304962647 0.44211717428} Si8 8 0.0 1
14 {} {0.0993491206206 0.458297343113 0.192769867542} Si9 9 0.0 1
14 {} {0.0947627150022 0.228573541374 0.313990850948} Si10 10 0.0 1
8 {} {0.358089472412 0.594161441815 0.51952412043} O1 11 0.0 1
14 {} {0.332443463391 0.657556011891 0.528384838411} Si11 12 0.0 1
8 {} {0.11190985045 0.589562124817 0.211378389801} O2 13 0.0 1
1 {} {0.0120775853528 0.59355791178 0.151154825599} H1 14 0.0 1
8 {} {0.333857499131 0.177818931953 0.54118873748} O3 15 0.0 1
1 {} {0.933055349573 0.174752472002 0.601629620795} H2 16 0.0 1
8 {} {0.0835955097541 0.176912919414 0.215922575311} O4 17 0.0 1
1 {} {0.182699147023 0.173339387074 0.15584719406} H3 18 0.0 1
14 {} {0.848724346795 0.307671667319 0.564539732252} Si12 19 0.0 1
14 {} {0.849101304169 0.383639116812 0.938956190501} Si13 20 0.0 1
14 {} {0.0986151309989 0.308100781054 0.693809400493} Si14 21 0.0 1
14 {} {0.0994418713734 0.386175111669 0.812562100324} Si15 22 0.0 1
14 {} {0.848656941015 0.537067025687 0.949333885551} Si16 23 0.0 1
14 {} {0.0988763035686 0.541637661498 0.823113147459} Si17 24 0.0 1
14 {} {0.850090244987 0.464019282068 0.561820083512} Si18 25 0.0 1
14 {} {0.844938527367 0.228513218294 0.942643950331} Si19 26 0.0 1
14 {} {0.0991150627035 0.464850370219 0.692662001345} Si20 27 0.0 1
14 {} {0.0949655662975 0.229411464716 0.814900968564} Si21 28 0.0 1
8 {} {0.362244941898 0.588781878185 0.0465569124258} O5 29 0.0 1
1 {} {0.262079284279 0.593590383638 0.106242421885} H4 30 0.0 1
8 {} {0.126053491555 0.598788536629 0.753792660899} O6 31 0.0 1
1 {} {0.0360888137995 0.623926275186 0.730287238508} H5 32 0.0 1
8 {} {0.333701941469 0.176954978895 0.0411382461062} O7 33 0.0 1
1 {} {0.932871059923 0.173445418992 0.101256337475} H6 34 0.0 1
8 {} {0.0838991777606 0.178602983874 0.714496571003} O8 35 0.0 1
1 {} {0.183380632688 0.175024986247 0.654594255277} H7 36 0.0 1
14 {} {0.348321611475 0.307099152689 0.063046033021} Si22 37 0.0 1
14 {} {0.349050785374 0.384847457233 0.444032687965} Si23 38 0.0 1
14 {} {0.598371103646 0.307141007738 0.192864706416} Si24 39 0.0 1
14 {} {0.599230727473 0.383201999159 0.317898586972} Si25 40 0.0 1
14 {} {0.354314465109 0.540686422579 0.43504126351} Si26 41 0.0 1
14 {} {0.605780320553 0.538522488662 0.309026519339} Si27 42 0.0 1
14 {} {0.350720939125 0.458261514669 0.0666695934396} Si28 43 0.0 1
14 {} {0.34486090087 0.229065159397 0.441979343972} Si29 44 0.0 1
14 {} {0.600511049629 0.458942828877 0.194884096049} Si30 45 0.0 1
14 {} {0.594910444123 0.228691610662 0.313958669052} Si31 46 0.0 1
8 {} {0.852709848918 0.594384593949 0.525700572054} O9 47 0.0 1
1 {} {0.944423533032 0.621428025947 0.522639537719} H8 48 0.0 1
8 {} {0.614351762647 0.589787749325 0.210735793151} O10 49 0.0 1
1 {} {0.513439159416 0.593887479959 0.151258300246} H9 50 0.0 1
8 {} {0.833737553566 0.178114546212 0.541501276294} O11 51 0.0 1
1 {} {0.433054001779 0.174429285278 0.601374063557} H10 52 0.0 1
8 {} {0.583893908202 0.177047690314 0.21584294197} O12 53 0.0 1
1 {} {0.682910976053 0.173469380818 0.155687912287} H11 54 0.0 1
14 {} {0.348368574293 0.307423973879 0.564463696299} Si32 55 0.0 1
14 {} {0.349545472587 0.383716388867 0.939429395853} Si33 56 0.0 1
14 {} {0.598522909833 0.307866194746 0.693430807506} Si34 57 0.0 1
14 {} {0.599272893911 0.385837811661 0.812288434189} Si35 58 0.0 1
14 {} {0.348948944206 0.536726993259 0.950679551911} Si36 59 0.0 1
14 {} {0.597330119126 0.540317369536 0.822495789074} Si37 60 0.0 1
14 {} {0.349755610434 0.463615774754 0.562605860519} Si38 61 0.0 1
14 {} {0.344866472381 0.228497320002 0.942759031928} Si39 62 0.0 1
14 {} {0.600155938194 0.464324272942 0.692411091211} Si40 63 0.0 1
14 {} {0.594845284839 0.229256038236 0.814911565584} Si41 64 0.0 1
8 {} {0.862087592741 0.58941407898 0.0445439803704} O13 65 0.0 1
1 {} {0.762476162807 0.593820053269 0.104856302667} H12 66 0.0 1
8 {} {0.593842206029 0.595055423916 0.742515047802} O14 67 0.0 1
14 {} {0.599091425297 0.659630481242 0.742541373357} Si42 68 0.0 1
8 {} {0.833851890285 0.176991383123 0.0410803498928} O15 69 0.0 1
1 {} {0.432803535937 0.17341635808 0.10122739143} H13 70 0.0 1
8 {} {0.583753512813 0.178373527388 0.714690554235} O16 71 0.0 1
1 {} {0.683183125136 0.174932070357 0.654674045855} H14 72 0.0 1
7 {} {0.454556915598 0.683193579834 0.641077598833} N 73 0.0 1
1 {} {0.450190319919 0.726964006068 0.643570361436} H16 74 0.0 1
9 {} {0.801930119731 0.674687673201 0.721343456601} F4 75 0.0 1
9 {} {0.363057875427 0.678970145309 0.390451887324} F5 76 0.0 1
9 {} {0.557041296501 0.680558115822 0.878655760724} F3 77 0.0 1
9 {} {0.127064377164 0.668320853918 0.553334532228} F1 78 0.0 1
9 {} {0.44166212284 0.786146801186 0.652810015907} F2 79 0.0 1
9 {} {0.571775185372 0.763869454889 0.522620901793} 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
@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