iterations/neb0_image03_iter27.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 {} {0.84835284744 0.30712603502 0.0629889205564} Si1 1 0.0 1
14 {} {0.8487127021 0.385138354116 0.4445458872} Si2 2 0.0 1
14 {} {0.0982939491033 0.307013847115 0.19292952537} Si3 3 0.0 1
14 {} {0.0984811641051 0.383134215955 0.317919688316} Si4 4 0.0 1
14 {} {0.855913980215 0.541398693685 0.436450276345} Si5 5 0.0 1
14 {} {0.103639263983 0.537377494633 0.307540115441} Si6 6 0.0 1
14 {} {0.848524516554 0.458285293326 0.0656801559977} Si7 7 0.0 1
14 {} {0.844892355727 0.229310972122 0.442114361315} Si8 8 0.0 1
14 {} {0.0993534431092 0.458296981571 0.192761156873} Si9 9 0.0 1
14 {} {0.0947693384679 0.228577123214 0.313992147485} Si10 10 0.0 1
8 {} {0.35839768622 0.59429882381 0.519416094142} O1 11 0.0 1
14 {} {0.33177979928 0.657519815827 0.528413044464} Si11 12 0.0 1
8 {} {0.111911530857 0.589564277938 0.211363179329} O2 13 0.0 1
1 {} {0.0120744243654 0.593563512748 0.151138336744} H1 14 0.0 1
8 {} {0.333862883943 0.177820697059 0.541188024362} O3 15 0.0 1
1 {} {0.933063066287 0.174752525674 0.601625935572} H2 16 0.0 1
8 {} {0.0835965715812 0.176915277723 0.215916265609} O4 17 0.0 1
1 {} {0.182707640301 0.173339992285 0.155845893899} H3 18 0.0 1
14 {} {0.848739478653 0.307674397799 0.564546520916} Si12 19 0.0 1
14 {} {0.849100081492 0.383645476488 0.938952247172} Si13 20 0.0 1
14 {} {0.0986276556241 0.308103760935 0.693815886899} Si14 21 0.0 1
14 {} {0.0994425425429 0.386173666253 0.812574658089} Si15 22 0.0 1
14 {} {0.848560465832 0.537070014827 0.949323382666} Si16 23 0.0 1
14 {} {0.0988508449871 0.541705396319 0.823096627011} Si17 24 0.0 1
14 {} {0.850084684401 0.464018343524 0.561804550948} Si18 25 0.0 1
14 {} {0.84495133799 0.228517219962 0.942634903111} Si19 26 0.0 1
14 {} {0.0991012167152 0.464848652396 0.692664548885} Si20 27 0.0 1
14 {} {0.0949769410482 0.229416577538 0.814900177686} Si21 28 0.0 1
8 {} {0.362285565415 0.58878188278 0.0465702737698} O5 29 0.0 1
1 {} {0.262080220032 0.593596571661 0.10624149231} H4 30 0.0 1
8 {} {0.126125035287 0.598961980812 0.753717542459} O6 31 0.0 1
1 {} {0.0364206626091 0.623776266832 0.730429155793} H5 32 0.0 1
8 {} {0.333705139569 0.176959149963 0.0411420374077} O7 33 0.0 1
1 {} {0.932880644533 0.173445955887 0.101253407899} H6 34 0.0 1
8 {} {0.0839020831978 0.178608245518 0.714487830843} O8 35 0.0 1
1 {} {0.183389253494 0.175027143529 0.65459151818} H7 36 0.0 1
14 {} {0.348329491343 0.307102833407 0.0630429207953} Si22 37 0.0 1
14 {} {0.349055625392 0.384847137385 0.444023212963} Si23 38 0.0 1
14 {} {0.598376071641 0.307146732839 0.19286392687} Si24 39 0.0 1
14 {} {0.599238196174 0.383202992518 0.317908368986} Si25 40 0.0 1
14 {} {0.354339202658 0.540784500831 0.435139790652} Si26 41 0.0 1
14 {} {0.605794906492 0.53851949591 0.309025699377} Si27 42 0.0 1
14 {} {0.350747192226 0.458264922022 0.0666858744956} Si28 43 0.0 1
14 {} {0.344867954757 0.229068426241 0.441974281469} Si29 44 0.0 1
14 {} {0.600524632425 0.458939902887 0.194888361712} Si30 45 0.0 1
14 {} {0.594920194323 0.228698611716 0.31396415514} Si31 46 0.0 1
8 {} {0.852787083876 0.594384303896 0.525790691585} O9 47 0.0 1
1 {} {0.944468014139 0.62143403475 0.522613576729} H8 48 0.0 1
8 {} {0.614325681123 0.589803501791 0.210783058544} O10 49 0.0 1
1 {} {0.513447670786 0.593898823106 0.151265754763} H9 50 0.0 1
8 {} {0.833740480716 0.178117127063 0.541501602666} O11 51 0.0 1
1 {} {0.433064145969 0.174428113452 0.601369165593} H10 52 0.0 1
8 {} {0.583896060706 0.177054024162 0.215839261497} O12 53 0.0 1
1 {} {0.682919739493 0.173472308725 0.155690025674} H11 54 0.0 1
14 {} {0.348376253906 0.307424425676 0.564469778496} Si32 55 0.0 1
14 {} {0.349555701821 0.383724784462 0.93943317469} Si33 56 0.0 1
14 {} {0.598534213084 0.307869791309 0.693430096933} Si34 57 0.0 1
14 {} {0.599276020886 0.385844226599 0.812288324277} Si35 58 0.0 1
14 {} {0.348947102203 0.536725822393 0.950655309502} Si36 59 0.0 1
14 {} {0.597304438586 0.540347047819 0.822480304218} Si37 60 0.0 1
14 {} {0.349759212116 0.46362487788 0.562602565824} Si38 61 0.0 1
14 {} {0.344877114353 0.228501404118 0.94275165543} Si39 62 0.0 1
14 {} {0.600161724482 0.464338170886 0.69242345356} Si40 63 0.0 1
14 {} {0.594854783046 0.229259394434 0.814912921706} Si41 64 0.0 1
8 {} {0.862099652588 0.589416010324 0.0445598807939} O13 65 0.0 1
1 {} {0.762479961664 0.59383406815 0.104851019093} H12 66 0.0 1
8 {} {0.593865051537 0.595103366673 0.742475446843} O14 67 0.0 1
14 {} {0.599115205668 0.659605060242 0.742680493162} Si42 68 0.0 1
8 {} {0.833853221886 0.176996018791 0.0410841561589} O15 69 0.0 1
1 {} {0.432811883039 0.17341841661 0.101227245806} H13 70 0.0 1
8 {} {0.583756173484 0.178376359562 0.714683024305} O16 71 0.0 1
1 {} {0.68319217466 0.174932291469 0.654671809964} H14 72 0.0 1
7 {} {0.454135590579 0.683018971483 0.641349073267} N 73 0.0 1
1 {} {0.450104742499 0.726807005906 0.643600610707} H16 74 0.0 1
9 {} {0.801908973408 0.674700012656 0.721337912057} F4 75 0.0 1
9 {} {0.363120040366 0.678874025201 0.390639599695} F5 76 0.0 1
9 {} {0.557042054861 0.680553891403 0.878756568647} F3 77 0.0 1
9 {} {0.126466956883 0.668323336296 0.553482869821} F1 78 0.0 1
9 {} {0.442186024832 0.785929680215 0.652359166048} F2 79 0.0 1
9 {} {0.571865044051 0.763953429256 0.522099371632} 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
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@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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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