iterations/neb0_image03_iter55.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 {} {0.848421833831 0.307126059076 0.063049318335} Si1 1 0.0 1
14 {} {0.848935383523 0.38521701497 0.444843624706} Si2 2 0.0 1
14 {} {0.0983996673298 0.307041112692 0.193005461482} Si3 3 0.0 1
14 {} {0.0986948988764 0.383262039358 0.317958138889} Si4 4 0.0 1
14 {} {0.855886564089 0.54105891637 0.436595562786} Si5 5 0.0 1
14 {} {0.103428940879 0.537548652773 0.307662919763} Si6 6 0.0 1
14 {} {0.850317430278 0.458882306738 0.064618965291} Si7 7 0.0 1
14 {} {0.845120600898 0.229344099465 0.442135883957} Si8 8 0.0 1
14 {} {0.0996606547552 0.458545333181 0.193187386722} Si9 9 0.0 1
14 {} {0.0949958935173 0.228582553225 0.313989821641} Si10 10 0.0 1
8 {} {0.35439836425 0.592758235437 0.522425944654} O1 11 0.0 1
14 {} {0.332787016151 0.657051249775 0.528833000385} Si11 12 0.0 1
8 {} {0.111315703141 0.589760977045 0.211778645327} O2 13 0.0 1
1 {} {0.0115709560479 0.593309643536 0.151292167155} H1 14 0.0 1
8 {} {0.334137400886 0.177904850507 0.541098416912} O3 15 0.0 1
1 {} {0.93318303612 0.1747830869 0.601530485687} H2 16 0.0 1
8 {} {0.0838098283414 0.176873784512 0.216016046398} O4 17 0.0 1
1 {} {0.182781774844 0.173361121359 0.155839123234} H3 18 0.0 1
14 {} {0.848841677941 0.307689047341 0.564611073018} Si12 19 0.0 1
14 {} {0.849252255566 0.383774310504 0.939076214192} Si13 20 0.0 1
14 {} {0.0989645414964 0.308267258493 0.693816610177} Si14 21 0.0 1
14 {} {0.0994997864063 0.386569087263 0.812279565894} Si15 22 0.0 1
14 {} {0.850400073498 0.537719859266 0.948618071489} Si16 23 0.0 1
14 {} {0.101652898249 0.541666041946 0.824096006364} Si17 24 0.0 1
14 {} {0.850175577568 0.464029331824 0.562786092756} Si18 25 0.0 1
14 {} {0.845074454124 0.228509702318 0.942632318796} Si19 26 0.0 1
14 {} {0.0991745608369 0.465457406367 0.693392349531} Si20 27 0.0 1
14 {} {0.0951936693159 0.229405922175 0.814865819313} Si21 28 0.0 1
8 {} {0.362787426465 0.588756669099 0.0470176549671} O5 29 0.0 1
1 {} {0.262465717074 0.593733857112 0.106208597719} H4 30 0.0 1
8 {} {0.128108612351 0.598992210459 0.753423361232} O6 31 0.0 1
1 {} {0.0295745913589 0.622228676397 0.735013988623} H5 32 0.0 1
8 {} {0.333951290959 0.176909412941 0.0410443129264} O7 33 0.0 1
1 {} {0.932979510496 0.173459421444 0.101188528266} H6 34 0.0 1
8 {} {0.0841636368816 0.178543096977 0.714539734008} O8 35 0.0 1
1 {} {0.183524457098 0.175025425211 0.654519005265} H7 36 0.0 1
14 {} {0.348338675486 0.307068302486 0.0630511861116} Si22 37 0.0 1
14 {} {0.348732861522 0.38544934973 0.444758747628} Si23 38 0.0 1
14 {} {0.598325219646 0.307083966285 0.192952312966} Si24 39 0.0 1
14 {} {0.598966030434 0.383378973054 0.317888934721} Si25 40 0.0 1
14 {} {0.354275495344 0.539999297551 0.43396675975} Si26 41 0.0 1
14 {} {0.60643317921 0.538364360908 0.308647062255} Si27 42 0.0 1
14 {} {0.350313517736 0.458234627791 0.0666518987492} Si28 43 0.0 1
14 {} {0.345069697774 0.229213984461 0.442014125201} Si29 44 0.0 1
14 {} {0.601314722402 0.459008949261 0.193781798853} Si30 45 0.0 1
14 {} {0.595095063265 0.228666394113 0.314030599577} Si31 46 0.0 1
8 {} {0.853507215468 0.59364617894 0.526801892801} O9 47 0.0 1
1 {} {0.940668258054 0.62204012297 0.519502685361} H8 48 0.0 1
8 {} {0.614312325347 0.590117547093 0.211712534787} O10 49 0.0 1
1 {} {0.513126240471 0.593907942338 0.152408812477} H9 50 0.0 1
8 {} {0.833944836572 0.178093420571 0.541360942112} O11 51 0.0 1
1 {} {0.433284744807 0.174487635501 0.601284085653} H10 52 0.0 1
8 {} {0.584115188976 0.177005358989 0.215951402487} O12 53 0.0 1
1 {} {0.683045667063 0.173526540153 0.155725041152} H11 54 0.0 1
14 {} {0.348647113345 0.307743788058 0.564204802676} Si32 55 0.0 1
14 {} {0.349355473588 0.383702590268 0.939475532275} Si33 56 0.0 1
14 {} {0.598561559485 0.307931818339 0.693526173693} Si34 57 0.0 1
14 {} {0.599092718515 0.385866690861 0.812257263853} Si35 58 0.0 1
14 {} {0.349293342141 0.536575956025 0.951642328879} Si36 59 0.0 1
14 {} {0.597399687535 0.539388220355 0.824431922902} Si37 60 0.0 1
14 {} {0.348936927867 0.464006355711 0.563101132646} Si38 61 0.0 1
14 {} {0.345125088621 0.228474682624 0.942704223413} Si39 62 0.0 1
14 {} {0.599426383756 0.46420631783 0.692348614597} Si40 63 0.0 1
14 {} {0.595069303656 0.229278670598 0.81477513053} Si41 64 0.0 1
8 {} {0.86166815352 0.589770342576 0.0448219650701} O13 65 0.0 1
1 {} {0.761712909054 0.594164200116 0.10495575519} H12 66 0.0 1
8 {} {0.594585608413 0.594199418046 0.743630546657} O14 67 0.0 1
14 {} {0.596671006636 0.658837594678 0.743145149597} Si42 68 0.0 1
8 {} {0.834028486814 0.176942211052 0.0409665255148} O15 69 0.0 1
1 {} {0.432912065287 0.17345522877 0.101251843694} H13 70 0.0 1
8 {} {0.584062629204 0.178318293784 0.714761988358} O16 71 0.0 1
1 {} {0.683347755541 0.174923371406 0.654641494651} H14 72 0.0 1
7 {} {0.451179827617 0.683809753739 0.64284075151} N 73 0.0 1
1 {} {0.439726581177 0.726425065075 0.650500236722} H16 74 0.0 1
9 {} {0.797657404088 0.675016490107 0.719498232991} F4 75 0.0 1
9 {} {0.363017742413 0.6800278167 0.393324225446} F5 76 0.0 1
9 {} {0.560351066737 0.679833765901 0.880186670787} F3 77 0.0 1
9 {} {0.125628715431 0.668035744852 0.547535745996} F1 78 0.0 1
9 {} {0.452210874167 0.784624227193 0.642360983528} F2 79 0.0 1
9 {} {0.579874549196 0.766434971431 0.513881093929} 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
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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