iterations/neb0_image07_iter32.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image07
@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 {} {0.849075340541 0.307639852369 0.0627557965089} Si1 1 0.0 1
14 {} {0.849630270808 0.385216996981 0.44448418789} Si2 2 0.0 1
14 {} {0.0990020050313 0.307363983129 0.192668595262} Si3 3 0.0 1
14 {} {0.0989581325465 0.383477701543 0.317563276486} Si4 4 0.0 1
14 {} {0.85740930888 0.541677810533 0.43746267723} Si5 5 0.0 1
14 {} {0.103947452884 0.537818697186 0.307041247812} Si6 6 0.0 1
14 {} {0.848163988786 0.458847681207 0.0660828115964} Si7 7 0.0 1
14 {} {0.845443082267 0.22971990179 0.44212594238} Si8 8 0.0 1
14 {} {0.0995657030236 0.458636921742 0.192484035181} Si9 9 0.0 1
14 {} {0.0952497949382 0.228977554422 0.313835954897} Si10 10 0.0 1
8 {} {0.362392988426 0.596473790003 0.514062534794} O1 11 0.0 1
14 {} {0.338313023661 0.660984117069 0.519593645343} Si11 12 0.0 1
8 {} {0.112200276453 0.58958783116 0.210081765105} O2 13 0.0 1
1 {} {0.0124878827482 0.593730694305 0.149927183564} H1 14 0.0 1
8 {} {0.334470872817 0.178027975229 0.540643967801} O3 15 0.0 1
1 {} {0.933428467321 0.175150009898 0.601254015559} H2 16 0.0 1
8 {} {0.084141097372 0.177228183132 0.215977114155} O4 17 0.0 1
1 {} {0.183153508113 0.173751579726 0.155824512715} H3 18 0.0 1
14 {} {0.849536717317 0.307965118254 0.564882093335} Si12 19 0.0 1
14 {} {0.849423788391 0.384302452468 0.939216968137} Si13 20 0.0 1
14 {} {0.0992948820958 0.308932671162 0.694281315116} Si14 21 0.0 1
14 {} {0.100029262108 0.387316811173 0.813025998596} Si15 22 0.0 1
14 {} {0.850806072897 0.537107647866 0.949701278851} Si16 23 0.0 1
14 {} {0.100673602089 0.541998050135 0.82375034666} Si17 24 0.0 1
14 {} {0.850890323534 0.464196905117 0.560914478025} Si18 25 0.0 1
14 {} {0.845462844685 0.228982582125 0.942585941213} Si19 26 0.0 1
14 {} {0.100131257188 0.466003739812 0.691791230579} Si20 27 0.0 1
14 {} {0.0955973885149 0.230046798509 0.814939061406} Si21 28 0.0 1
8 {} {0.364086103987 0.589083970687 0.046460263119} O5 29 0.0 1
1 {} {0.263350526544 0.593755223844 0.105826518563} H4 30 0.0 1
8 {} {0.126367746239 0.603283539584 0.776075013234} O6 31 0.0 1
1 {} {0.0733611027355 0.623945629314 0.710666400469} H5 32 0.0 1
8 {} {0.334320179376 0.177397887733 0.0410418524728} O7 33 0.0 1
1 {} {0.933396003713 0.173891828738 0.101108253619} H6 34 0.0 1
8 {} {0.0844912487671 0.17936363789 0.714134521344} O8 35 0.0 1
1 {} {0.184010037077 0.175701230483 0.654304768577} H7 36 0.0 1
14 {} {0.349105246727 0.307627860662 0.0628344035033} Si22 37 0.0 1
14 {} {0.349619986852 0.385153160722 0.443634169393} Si23 38 0.0 1
14 {} {0.599147303703 0.307781280274 0.192667041905} Si24 39 0.0 1
14 {} {0.600195985387 0.383711454641 0.31811894832} Si25 40 0.0 1
14 {} {0.354969059443 0.542128834179 0.434596322487} Si26 41 0.0 1
14 {} {0.606495881494 0.539837580421 0.310333963748} Si27 42 0.0 1
14 {} {0.352465963848 0.458836913123 0.0678245805314} Si28 43 0.0 1
14 {} {0.345246573126 0.229481195658 0.441942690066} Si29 44 0.0 1
14 {} {0.601767188531 0.45992579901 0.196646485924} Si30 45 0.0 1
14 {} {0.595400677715 0.229357684153 0.31392495901} Si31 46 0.0 1
8 {} {0.862450825171 0.592544445131 0.534038607049} O9 47 0.0 1
1 {} {0.946413360609 0.621433519874 0.525482397808} H8 48 0.0 1
8 {} {0.614418463703 0.591077425893 0.212164594067} O10 49 0.0 1
1 {} {0.514243613202 0.594425105503 0.15171217144} H9 50 0.0 1
8 {} {0.834231621564 0.178344807351 0.541019049581} O11 51 0.0 1
1 {} {0.433547045054 0.174686200695 0.600897550528} H10 52 0.0 1
8 {} {0.584550027024 0.177658458671 0.215918503798} O12 53 0.0 1
1 {} {0.683504563222 0.174118120989 0.155729719253} H11 54 0.0 1
14 {} {0.348840505725 0.307802212621 0.564683836192} Si32 55 0.0 1
14 {} {0.350406095188 0.384468242179 0.939833517415} Si33 56 0.0 1
14 {} {0.599130062873 0.308370954226 0.693574240112} Si34 57 0.0 1
14 {} {0.599866405874 0.386428530386 0.812220597866} Si35 58 0.0 1
14 {} {0.350057503512 0.536816298176 0.951662457333} Si36 59 0.0 1
14 {} {0.599093062669 0.539934205934 0.823306824875} Si37 60 0.0 1
14 {} {0.350659451561 0.464461465587 0.561704044378} Si38 61 0.0 1
14 {} {0.345568189219 0.228970587684 0.942710308204} Si39 62 0.0 1
14 {} {0.601092463407 0.464631396232 0.691786575283} Si40 63 0.0 1
14 {} {0.595455004967 0.229692318836 0.814743743372} Si41 64 0.0 1
8 {} {0.861781141529 0.589752312379 0.0437386079066} O13 65 0.0 1
1 {} {0.762941075565 0.594102818884 0.104716190368} H12 66 0.0 1
8 {} {0.597038254791 0.595601509292 0.744917201598} O14 67 0.0 1
14 {} {0.598606520597 0.660041609678 0.7440338496} Si42 68 0.0 1
8 {} {0.834429807739 0.177413926257 0.0409109090644} O15 69 0.0 1
1 {} {0.433341780424 0.173981804073 0.101215539497} H13 70 0.0 1
8 {} {0.584337446319 0.178808537376 0.714500211041} O16 71 0.0 1
1 {} {0.683683342106 0.17541293436 0.654431595796} H14 72 0.0 1
7 {} {0.449906170382 0.686216941367 0.643888478079} N 73 0.0 1
1 {} {0.438402325592 0.750866330038 0.653327727456} H16 74 0.0 1
9 {} {0.793784896253 0.678904679049 0.719955478948} F4 75 0.0 1
9 {} {0.291921420549 0.677433348208 0.38168236459} F5 76 0.0 1
9 {} {0.548053502907 0.680247186748 0.878319021474} F3 77 0.0 1
9 {} {0.13464677548 0.667326925075 0.573289413583} F1 78 0.0 1
9 {} {0.434369402166 0.789565750589 0.66143358941} F2 79 0.0 1
9 {} {0.568594459447 0.69146461809 0.489603271} F6 80 0.0 1
@end
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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}}}
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@data
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@end
@Columns AsymmetricBond
Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key int 0
Order int 0
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@Columns Bond
AsymmetricBond reference AsymmetricBond
Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
Key int 0
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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