./iterations/neb0_image04_iter47.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image04
@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 {} {0.848316712349 0.307065049499 0.063016015577} Si1 1 0.0 1
14 {} {0.8488381358 0.385121429427 0.44473026573} Si2 2 0.0 1
14 {} {0.0982969184641 0.307003136557 0.193016395367} Si3 3 0.0 1
14 {} {0.0985720955705 0.383143202429 0.317897924333} Si4 4 0.0 1
14 {} {0.855668173984 0.541185266048 0.436810840768} Si5 5 0.0 1
14 {} {0.104049947576 0.537530642125 0.307593360069} Si6 6 0.0 1
14 {} {0.849768601671 0.458686939997 0.0644564464168} Si7 7 0.0 1
14 {} {0.845019434893 0.229286711033 0.442193783786} Si8 8 0.0 1
14 {} {0.0996882622648 0.458448659228 0.193216358764} Si9 9 0.0 1
14 {} {0.0948782746083 0.228538240534 0.313902299461} Si10 10 0.0 1
8 {} {0.354761832356 0.593178038204 0.520445736886} O1 11 0.0 1
14 {} {0.336717943131 0.65846534315 0.523179846967} Si11 12 0.0 1
8 {} {0.111417210717 0.589570568637 0.211692466401} O2 13 0.0 1
1 {} {0.0116342473335 0.59348927792 0.151283991234} H1 14 0.0 1
8 {} {0.333967729532 0.177884439564 0.541216838916} O3 15 0.0 1
1 {} {0.933112296282 0.174688236944 0.601567772845} H2 16 0.0 1
8 {} {0.0836503486795 0.176892931177 0.215931173521} O4 17 0.0 1
1 {} {0.182703600402 0.173267748007 0.15585984663} H3 18 0.0 1
14 {} {0.848741081096 0.30766404 0.564504571499} Si12 19 0.0 1
14 {} {0.849051770141 0.38353231775 0.938990921474} Si13 20 0.0 1
14 {} {0.098796767849 0.308135368856 0.693773061599} Si14 21 0.0 1
14 {} {0.0994564929163 0.38640610741 0.812310050513} Si15 22 0.0 1
14 {} {0.849517737899 0.537723154643 0.948403234414} Si16 23 0.0 1
14 {} {0.101413271235 0.542032993256 0.822890411923} Si17 24 0.0 1
14 {} {0.850046049575 0.464015998087 0.562671710726} Si18 25 0.0 1
14 {} {0.844977441945 0.228473228813 0.942736368982} Si19 26 0.0 1
14 {} {0.0991660470933 0.465404935999 0.693581807673} Si20 27 0.0 1
14 {} {0.0950809692659 0.229318138267 0.814878575845} Si21 28 0.0 1
8 {} {0.362512607919 0.588590886151 0.0468809930739} O5 29 0.0 1
1 {} {0.262419930995 0.593824449267 0.106214345091} H4 30 0.0 1
8 {} {0.128087617693 0.59880249172 0.752446892404} O6 31 0.0 1
1 {} {0.0300416712343 0.622168681983 0.735262598024} H5 32 0.0 1
8 {} {0.333771325317 0.176931107797 0.0411165843931} O7 33 0.0 1
1 {} {0.932899176872 0.173366126593 0.101184577486} H6 34 0.0 1
8 {} {0.0839694349629 0.178534810487 0.714479078108} O8 35 0.0 1
1 {} {0.183432894078 0.174909601413 0.6545688007} H7 36 0.0 1
14 {} {0.348321123175 0.307056868714 0.0630289410622} Si22 37 0.0 1
14 {} {0.348658471562 0.385388316344 0.44465002726} Si23 38 0.0 1
14 {} {0.598303144531 0.30700288937 0.192921202928} Si24 39 0.0 1
14 {} {0.59890493117 0.38312824911 0.317923586398} Si25 40 0.0 1
14 {} {0.354419109735 0.539871711127 0.433890069912} Si26 41 0.0 1
14 {} {0.60555934736 0.538288435267 0.308341169198} Si27 42 0.0 1
14 {} {0.350120985015 0.458228925237 0.066160123384} Si28 43 0.0 1
14 {} {0.345004624752 0.229099319621 0.442014314132} Si29 44 0.0 1
14 {} {0.600626437441 0.458785890381 0.194051024046} Si30 45 0.0 1
14 {} {0.5950623438 0.228626928306 0.313929729591} Si31 46 0.0 1
8 {} {0.853849792749 0.593810251888 0.526230784388} O9 47 0.0 1
1 {} {0.940619033454 0.622221255895 0.519568188091} H8 48 0.0 1
8 {} {0.614319143549 0.589770691156 0.211237954591} O10 49 0.0 1
1 {} {0.513088968481 0.593948296198 0.152179229312} H9 50 0.0 1
8 {} {0.833793124987 0.178120638805 0.541489363321} O11 51 0.0 1
1 {} {0.433191287999 0.174387336071 0.601334190113} H10 52 0.0 1
8 {} {0.583950914254 0.17702302591 0.215872957741} O12 53 0.0 1
1 {} {0.682931410332 0.173409486306 0.155740787932} H11 54 0.0 1
14 {} {0.348532740153 0.307650377984 0.564194926323} Si32 55 0.0 1
14 {} {0.349374464802 0.383604334288 0.939438938074} Si33 56 0.0 1
14 {} {0.598514782949 0.307910373239 0.693558723085} Si34 57 0.0 1
14 {} {0.599001590155 0.385888776933 0.812279070595} Si35 58 0.0 1
14 {} {0.348844020522 0.53672523388 0.951314950343} Si36 59 0.0 1
14 {} {0.596318695563 0.539987068627 0.823418659143} Si37 60 0.0 1
14 {} {0.349036841693 0.464324817499 0.562760541067} Si38 61 0.0 1
14 {} {0.345043773912 0.2284384743 0.942792597539} Si39 62 0.0 1
14 {} {0.599441303427 0.464497876111 0.692550007191} Si40 63 0.0 1
14 {} {0.59500679944 0.229215666483 0.81478924511} Si41 64 0.0 1
8 {} {0.86161564723 0.589501258928 0.0449438864151} O13 65 0.0 1
1 {} {0.761778831868 0.594224920609 0.105104190548} H12 66 0.0 1
8 {} {0.595422847736 0.594936454891 0.743539016253} O14 67 0.0 1
14 {} {0.602352948424 0.660119559513 0.739742728041} Si42 68 0.0 1
8 {} {0.833890976323 0.176971347457 0.0410510718145} O15 69 0.0 1
1 {} {0.432814391959 0.173344916837 0.101208538851} H13 70 0.0 1
8 {} {0.583870671424 0.178340373536 0.714690423106} O16 71 0.0 1
1 {} {0.683255981617 0.174823837976 0.654678654374} H14 72 0.0 1
7 {} {0.467078870464 0.684811286887 0.631762132609} N 73 0.0 1
1 {} {0.435802926278 0.746196583972 0.654949370221} H16 74 0.0 1
9 {} {0.804818953654 0.674651282836 0.720528455366} F4 75 0.0 1
9 {} {0.361789067676 0.679076065728 0.38555317608} F5 76 0.0 1
9 {} {0.557290998969 0.680225912119 0.876404941533} F3 77 0.0 1
9 {} {0.129464818784 0.668604353507 0.54959769347} F1 78 0.0 1
9 {} {0.414377707706 0.783105926156 0.678440299402} F2 79 0.0 1
9 {} {0.596133768714 0.745808413846 0.509489516859} F6 80 0.0 1
@end
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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}}}
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@data
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@end
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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
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Length int 1
Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end