iterations/neb0_image01_iter30.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 {} {0.84782048145 0.306660580417 0.0634152139424} Si1 1 0.0 1
14 {} {0.848046917665 0.385024858936 0.444739810288} Si2 2 0.0 1
14 {} {0.0976816385136 0.306686451484 0.193213940104} Si3 3 0.0 1
14 {} {0.0979731293624 0.382911989392 0.318086995228} Si4 4 0.0 1
14 {} {0.853495568458 0.540672849231 0.43480768353} Si5 5 0.0 1
14 {} {0.103404991956 0.537141690395 0.308841226121} Si6 6 0.0 1
14 {} {0.849227906844 0.45795702327 0.0649967337799} Si7 7 0.0 1
14 {} {0.844236588085 0.228852506281 0.441954647571} Si8 8 0.0 1
14 {} {0.099128104349 0.458150936726 0.193094356214} Si9 9 0.0 1
14 {} {0.0942637255268 0.228206230264 0.314255169728} Si10 10 0.0 1
8 {} {0.364241288746 0.593472908218 0.517912095777} O1 11 0.0 1
14 {} {0.345591429343 0.657316713555 0.521180978725} Si11 12 0.0 1
8 {} {0.111472440977 0.589525069214 0.212933607481} O2 13 0.0 1
1 {} {0.0117020569129 0.593074329881 0.152580443327} H1 14 0.0 1
8 {} {0.333375841615 0.17763184862 0.541592328765} O3 15 0.0 1
1 {} {0.932627605444 0.174519483363 0.601985725965} H2 16 0.0 1
8 {} {0.0831916542239 0.176554627458 0.216026812024} O4 17 0.0 1
1 {} {0.182212123344 0.173090143698 0.155861136021} H3 18 0.0 1
14 {} {0.847713248871 0.307307708286 0.564230751122} Si12 19 0.0 1
14 {} {0.849065660614 0.3830217281 0.938973907793} Si13 20 0.0 1
14 {} {0.0977980942715 0.307375865836 0.693111855955} Si14 21 0.0 1
14 {} {0.0989214678406 0.385271031944 0.81204802668} Si15 22 0.0 1
14 {} {0.849223046206 0.536748567421 0.948822852369} Si16 23 0.0 1
14 {} {0.0982110135805 0.540727908843 0.822433004439} Si17 24 0.0 1
14 {} {0.849727120358 0.46387935264 0.562925552355} Si18 25 0.0 1
14 {} {0.844179697268 0.228103890292 0.942725738032} Si19 26 0.0 1
14 {} {0.0986308049928 0.464049306728 0.693300507241} Si20 27 0.0 1
14 {} {0.0941890662556 0.228869937177 0.815012198683} Si21 28 0.0 1
8 {} {0.360899495426 0.588573993638 0.046062598976} O5 29 0.0 1
1 {} {0.261241368744 0.593135065767 0.106050050668} H4 30 0.0 1
8 {} {0.113263238075 0.595988486463 0.742367755003} O6 31 0.0 1
1 {} {0.0155321874315 0.621792615597 0.739785876222} H5 32 0.0 1
8 {} {0.33315009445 0.176433483705 0.0411021008143} O7 33 0.0 1
1 {} {0.932303701441 0.173152849598 0.101409884433} H6 34 0.0 1
8 {} {0.0833873013703 0.17786411416 0.714979478472} O8 35 0.0 1
1 {} {0.182722213149 0.17453178503 0.654880651511} H7 36 0.0 1
14 {} {0.347609247557 0.306612549074 0.0634282127488} Si22 37 0.0 1
14 {} {0.348386137275 0.384835202587 0.444402416346} Si23 38 0.0 1
14 {} {0.597722016086 0.306551574947 0.192998885792} Si24 39 0.0 1
14 {} {0.598463571728 0.382754876769 0.317762007714} Si25 40 0.0 1
14 {} {0.355615377428 0.539221700965 0.433386485639} Si26 41 0.0 1
14 {} {0.605164412884 0.536906104282 0.307343903902} Si27 42 0.0 1
14 {} {0.348739284041 0.457855708491 0.0655394863823} Si28 43 0.0 1
14 {} {0.34439226599 0.228758421756 0.441909675047} Si29 44 0.0 1
14 {} {0.59955396715 0.457909160735 0.192487302532} Si30 45 0.0 1
14 {} {0.594327931729 0.228085058312 0.314028766836} Si31 46 0.0 1
8 {} {0.84261513136 0.595773273119 0.5172676114} O9 47 0.0 1
1 {} {0.939907923929 0.62084377746 0.518498384412} H8 48 0.0 1
8 {} {0.613617776906 0.588773355548 0.210423207163} O10 49 0.0 1
1 {} {0.512447062777 0.592823056596 0.15130192553} H9 50 0.0 1
8 {} {0.833343683008 0.17778479403 0.541797635306} O11 51 0.0 1
1 {} {0.432576114381 0.174359559438 0.601824202344} H10 52 0.0 1
8 {} {0.583376217236 0.176399219932 0.21589793317} O12 53 0.0 1
1 {} {0.682300298077 0.172989774641 0.155623996409} H11 54 0.0 1
14 {} {0.347857603202 0.307192077684 0.564250056997} Si32 55 0.0 1
14 {} {0.348445984804 0.383015133924 0.939226897495} Si33 56 0.0 1
14 {} {0.597818745991 0.307388666602 0.693281057462} Si34 57 0.0 1
14 {} {0.59875048881 0.385210956682 0.812597132562} Si35 58 0.0 1
14 {} {0.347276087606 0.536527045045 0.949898543152} Si36 59 0.0 1
14 {} {0.596630618478 0.539032671735 0.824397200395} Si37 60 0.0 1
14 {} {0.34912731114 0.463394609406 0.563752076729} Si38 61 0.0 1
14 {} {0.344032980288 0.22805838611 0.942809731409} Si39 62 0.0 1
14 {} {0.599624335567 0.46365774044 0.692784537219} Si40 63 0.0 1
14 {} {0.594095942907 0.228860554557 0.815146703963} Si41 64 0.0 1
8 {} {0.862050095238 0.589128674479 0.0444157931917} O13 65 0.0 1
1 {} {0.762010745841 0.593154167344 0.104681492254} H12 66 0.0 1
8 {} {0.591311891372 0.594090058756 0.742683099107} O14 67 0.0 1
14 {} {0.604333065521 0.658148925414 0.740935959242} Si42 68 0.0 1
8 {} {0.833399610108 0.176501932568 0.0410843180869} O15 69 0.0 1
1 {} {0.43219242389 0.173005491456 0.101274327431} H13 70 0.0 1
8 {} {0.583313908595 0.177887514374 0.715033248405} O16 71 0.0 1
1 {} {0.682664036231 0.174609882322 0.654911993121} H14 72 0.0 1
7 {} {0.469978851546 0.684233407918 0.633273180794} N 73 0.0 1
1 {} {0.458269407635 0.724940951862 0.640108196096} H16 74 0.0 1
9 {} {0.808211744523 0.672219499925 0.721397951673} F4 75 0.0 1
9 {} {0.391617051577 0.679996438281 0.387378858417} F5 76 0.0 1
9 {} {0.561873369498 0.681113023982 0.874968291692} F3 77 0.0 1
9 {} {0.140610806794 0.670702303975 0.537641096127} F1 78 0.0 1
9 {} {0.422603168145 0.793359423338 0.666974568895} F2 79 0.0 1
9 {} {0.577931656236 0.79548967044 0.565721273858} 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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@end
@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