./iterations/neb0_image05_iter35.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image05
@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 {} {0.848588575412 0.30732298877 0.0633846960835} Si1 1 0.0 1
14 {} {0.849151311491 0.385153031374 0.443971390894} Si2 2 0.0 1
14 {} {0.0985608390851 0.307137363351 0.192410012118} Si3 3 0.0 1
14 {} {0.0986330232849 0.383323545207 0.318195732482} Si4 4 0.0 1
14 {} {0.855768401805 0.540899262087 0.43605124314} Si5 5 0.0 1
14 {} {0.103219924442 0.53744281282 0.307772958907} Si6 6 0.0 1
14 {} {0.848555004444 0.458618720273 0.0660434309374} Si7 7 0.0 1
14 {} {0.845129786058 0.229490814703 0.441989126133} Si8 8 0.0 1
14 {} {0.0994965963956 0.458486412965 0.191593160863} Si9 9 0.0 1
14 {} {0.0949538580504 0.228727316736 0.314086310999} Si10 10 0.0 1
8 {} {0.35540087463 0.593730015042 0.519090607524} O1 11 0.0 1
14 {} {0.325372592729 0.656016027387 0.520004641146} Si11 12 0.0 1
8 {} {0.111828050668 0.589990832258 0.21163708112} O2 13 0.0 1
1 {} {0.0122834315282 0.593360348155 0.150789881928} H1 14 0.0 1
8 {} {0.33410420208 0.177870052838 0.540942625966} O3 15 0.0 1
1 {} {0.933211393185 0.174982121249 0.601501436764} H2 16 0.0 1
8 {} {0.0838012899453 0.17695402191 0.215979275877} O4 17 0.0 1
1 {} {0.182865706178 0.173566366875 0.155819361734} H3 18 0.0 1
14 {} {0.849017728229 0.307798152769 0.565114525122} Si12 19 0.0 1
14 {} {0.849217234308 0.383873906794 0.938571283824} Si13 20 0.0 1
14 {} {0.098826298456 0.308386475709 0.693536598112} Si14 21 0.0 1
14 {} {0.099651426535 0.386596030371 0.813436186281} Si15 22 0.0 1
14 {} {0.849358382728 0.537498567001 0.947926265605} Si16 23 0.0 1
14 {} {0.100472998865 0.541779994009 0.824286138619} Si17 24 0.0 1
14 {} {0.850411453978 0.464001718654 0.562610348415} Si18 25 0.0 1
14 {} {0.845127959545 0.228702657392 0.942483454396} Si19 26 0.0 1
14 {} {0.0990896804355 0.465621044586 0.692077739912} Si20 27 0.0 1
14 {} {0.0952151742095 0.229623742357 0.81509338096} Si21 28 0.0 1
8 {} {0.363488007115 0.589071488265 0.0463102083781} O5 29 0.0 1
1 {} {0.262845442796 0.593459499341 0.105616263114} H4 30 0.0 1
8 {} {0.136826277807 0.60114847123 0.760595136421} O6 31 0.0 1
1 {} {0.0413720274892 0.622234175754 0.726179065482} H5 32 0.0 1
8 {} {0.333930152518 0.177041888345 0.0410550516846} O7 33 0.0 1
1 {} {0.933048525913 0.173682665559 0.101196632064} H6 34 0.0 1
8 {} {0.0841384672369 0.178779751411 0.71442015126} O8 35 0.0 1
1 {} {0.183620448585 0.175338231289 0.654463535029} H7 36 0.0 1
14 {} {0.348712019844 0.307317244409 0.0634399557943} Si22 37 0.0 1
14 {} {0.349201029413 0.385044840534 0.443352377519} Si23 38 0.0 1
14 {} {0.598675426838 0.307394391554 0.192485815685} Si24 39 0.0 1
14 {} {0.599680808096 0.383394580332 0.318631142691} Si25 40 0.0 1
14 {} {0.35444290997 0.539066499594 0.43226994102} Si26 41 0.0 1
14 {} {0.60648924669 0.538792522808 0.309718813402} Si27 42 0.0 1
14 {} {0.351246349958 0.458547105192 0.0675956147154} Si28 43 0.0 1
14 {} {0.345019784772 0.229280410421 0.441806024146} Si29 44 0.0 1
14 {} {0.600762596105 0.459215889591 0.19430683949} Si30 45 0.0 1
14 {} {0.595122093356 0.228979534903 0.314119998185} Si31 46 0.0 1
8 {} {0.853443045375 0.593881482314 0.52921091082} O9 47 0.0 1
1 {} {0.943792708844 0.620997301055 0.521590988394} H8 48 0.0 1
8 {} {0.613780373821 0.590630525829 0.212082423123} O10 49 0.0 1
1 {} {0.513473690713 0.593689876743 0.151521052518} H9 50 0.0 1
8 {} {0.833927454305 0.178152721639 0.541303283012} O11 51 0.0 1
1 {} {0.433266426658 0.174621299288 0.601186847059} H10 52 0.0 1
8 {} {0.584136959894 0.177225456342 0.215943681245} O12 53 0.0 1
1 {} {0.683113630789 0.173795616383 0.155719100817} H11 54 0.0 1
14 {} {0.348499740166 0.307619156404 0.564951753368} Si32 55 0.0 1
14 {} {0.349866482311 0.384031564964 0.939168759988} Si33 56 0.0 1
14 {} {0.598736140824 0.30807541964 0.692952092232} Si34 57 0.0 1
14 {} {0.599424306258 0.386081425659 0.812893572242} Si35 58 0.0 1
14 {} {0.347698036278 0.536660799563 0.95051799165} Si36 59 0.0 1
14 {} {0.59620388211 0.539802410652 0.824063059962} Si37 60 0.0 1
14 {} {0.34973588969 0.463747046577 0.563801873638} Si38 61 0.0 1
14 {} {0.345139412258 0.228695265425 0.942632035989} Si39 62 0.0 1
14 {} {0.600537374576 0.46457186756 0.691303949217} Si40 63 0.0 1
14 {} {0.595064028222 0.229429755816 0.815007726757} Si41 64 0.0 1
8 {} {0.861825459511 0.58984691099 0.0441900968674} O13 65 0.0 1
1 {} {0.762444788797 0.593797525199 0.104878978781} H12 66 0.0 1
8 {} {0.591193215613 0.596399528023 0.742529835597} O14 67 0.0 1
14 {} {0.6076831286 0.65944049081 0.738491614633} Si42 68 0.0 1
8 {} {0.834046247003 0.177080217499 0.0409701609201} O15 69 0.0 1
1 {} {0.432987053624 0.173701424579 0.101237030042} H13 70 0.0 1
8 {} {0.583978629575 0.178470717594 0.714646963167} O16 71 0.0 1
1 {} {0.683389735185 0.175179293919 0.654565824118} H14 72 0.0 1
7 {} {0.481687276044 0.687449191922 0.614635286098} N 73 0.0 1
1 {} {0.431635803763 0.752767398152 0.656134273807} H16 74 0.0 1
9 {} {0.804191748514 0.677738392557 0.719702771963} F4 75 0.0 1
9 {} {0.342246839077 0.678030846984 0.384325395136} F5 76 0.0 1
9 {} {0.548568507967 0.681610604582 0.86896927485} F3 77 0.0 1
9 {} {0.130280756427 0.669627289781 0.563007434427} F1 78 0.0 1
9 {} {0.420071379235 0.788516897371 0.676821313071} F2 79 0.0 1
9 {} {0.58403767217 0.718325056766 0.529332493607} 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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@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