./neb0_image00.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image00
@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 {} {0.847547218881 0.306468194129 0.0636001290635} Si1 1 0.0 1
14 {} {0.847794251059 0.384974626734 0.444705972711} Si2 2 0.0 1
14 {} {0.0973430805095 0.306543970923 0.193365701583} Si3 3 0.0 1
14 {} {0.0977966080095 0.382793973053 0.31817659916} Si4 4 0.0 1
14 {} {0.852731355042 0.540382324821 0.434111534713} Si5 5 0.0 1
14 {} {0.103399121387 0.537003866855 0.309102905587} Si6 6 0.0 1
14 {} {0.849496762958 0.457678032605 0.0649975485173} Si7 7 0.0 1
14 {} {0.843850571621 0.228644120205 0.44194636227} Si8 8 0.0 1
14 {} {0.0989792264844 0.458035397651 0.193236099367} Si9 9 0.0 1
14 {} {0.0939428537279 0.228047212218 0.314374203752} Si10 10 0.0 1
8 {} {0.366408198668 0.593295266394 0.516986191579} O1 11 0.0 1
14 {} {0.351597528825 0.657313476494 0.518753877783} Si11 12 0.0 1
8 {} {0.111431144835 0.589471992663 0.213410842321} O2 13 0.0 1
1 {} {0.011590897893 0.592915443676 0.153163310653} H1 14 0.0 1
8 {} {0.333018400538 0.177544258928 0.541818245094} O3 15 0.0 1
1 {} {0.932396970819 0.174400504433 0.602216802145} H2 16 0.0 1
8 {} {0.0829507652858 0.176426979345 0.216086182443} O4 17 0.0 1
1 {} {0.181923865836 0.172930233271 0.155890277081} H3 18 0.0 1
14 {} {0.847219681837 0.307161329724 0.564040918926} Si12 19 0.0 1
14 {} {0.849052731556 0.382757982816 0.938938365217} Si13 20 0.0 1
14 {} {0.0973578435715 0.307046993714 0.692862387414} Si14 21 0.0 1
14 {} {0.098627125532 0.384862014714 0.811892168412} Si15 22 0.0 1
14 {} {0.849448371768 0.536405552196 0.949140278289} Si16 23 0.0 1
14 {} {0.0972941108878 0.54012466206 0.822216800462} Si17 24 0.0 1
14 {} {0.849447420657 0.463790647641 0.563332678448} Si18 25 0.0 1
14 {} {0.84385478025 0.227911972612 0.942859509787} Si19 26 0.0 1
14 {} {0.0983865705541 0.463595235766 0.693274329692} Si20 27 0.0 1
14 {} {0.0937963216045 0.22860130092 0.81509171668} Si21 28 0.0 1
8 {} {0.360038584007 0.588434827444 0.0458298076804} O5 29 0.0 1
1 {} {0.260777151673 0.593016019389 0.106109897489} H4 30 0.0 1
8 {} {0.105864426307 0.595241697432 0.73947738123} O6 31 0.0 1
1 {} {0.00996616659622 0.620754742202 0.74177610807} H5 32 0.0 1
8 {} {0.332835773785 0.176227723402 0.0411243568188} O7 33 0.0 1
1 {} {0.931966926931 0.1729840249 0.101566199408} H6 34 0.0 1
8 {} {0.0830593008724 0.177561119529 0.715151874595} O8 35 0.0 1
1 {} {0.182370997387 0.174285857815 0.65500310155} H7 36 0.0 1
14 {} {0.347226755913 0.306406540017 0.0635924377514} Si22 37 0.0 1
14 {} {0.348176497541 0.384779182163 0.444448454463} Si23 38 0.0 1
14 {} {0.597420493055 0.306290437643 0.193057812965} Si24 39 0.0 1
14 {} {0.598167080938 0.382536339744 0.317726204608} Si25 40 0.0 1
14 {} {0.356252309624 0.53876008658 0.432900575608} Si26 41 0.0 1
14 {} {0.605163105511 0.536096085383 0.306330523814} Si27 42 0.0 1
14 {} {0.347790307266 0.457615565752 0.0651125246615} Si28 43 0.0 1
14 {} {0.344154164105 0.228592479846 0.44193332509} Si29 44 0.0 1
14 {} {0.599070517298 0.457338430167 0.191319183574} Si30 45 0.0 1
14 {} {0.594025407789 0.227773660091 0.313979239133} Si31 46 0.0 1
8 {} {0.838442316539 0.596302148566 0.513392105033} O9 47 0.0 1
1 {} {0.937260346471 0.620713906259 0.51676282514} H8 48 0.0 1
8 {} {0.613426635952 0.58822310322 0.21009747486} O10 49 0.0 1
1 {} {0.512073903899 0.592391712887 0.151283898223} H9 50 0.0 1
8 {} {0.833096741618 0.177663707243 0.542014991127} O11 51 0.0 1
1 {} {0.432219090782 0.174287007252 0.60206943062} H10 52 0.0 1
8 {} {0.583115793982 0.176098678925 0.215857041813} O12 53 0.0 1
1 {} {0.681955036048 0.172719595884 0.155488791675} H11 54 0.0 1
14 {} {0.347607383138 0.307075842515 0.564159375002} Si32 55 0.0 1
14 {} {0.347954227553 0.382694931949 0.939011557475} Si33 56 0.0 1
14 {} {0.597461292193 0.307173928931 0.693232603031} Si34 57 0.0 1
14 {} {0.598574086905 0.384926360316 0.81272920641} Si35 58 0.0 1
14 {} {0.346563413257 0.536376205295 0.949720354271} Si36 59 0.0 1
14 {} {0.596621944166 0.538516339715 0.824990599908} Si37 60 0.0 1
14 {} {0.348879526707 0.463233525144 0.564069948765} Si38 61 0.0 1
14 {} {0.343673672862 0.227871380046 0.942891707869} Si39 62 0.0 1
14 {} {0.599336571998 0.463321869059 0.692881392101} Si40 63 0.0 1
14 {} {0.593746412406 0.228674948695 0.815255571225} Si41 64 0.0 1
8 {} {0.862001778445 0.588893073999 0.0443968249593} O13 65 0.0 1
1 {} {0.761872391593 0.592868280125 0.104651014423} H12 66 0.0 1
8 {} {0.590945913279 0.593603029429 0.742867057087} O14 67 0.0 1
14 {} {0.605603313421 0.657584125586 0.740759373873} Si42 68 0.0 1
8 {} {0.833154253493 0.176279771309 0.0411396031787} O15 69 0.0 1
1 {} {0.431880204121 0.17278590269 0.101292644733} H13 70 0.0 1
8 {} {0.583015027481 0.177706966835 0.715144788288} O16 71 0.0 1
1 {} {0.682335045577 0.174447582007 0.654978611282} H14 72 0.0 1
7 {} {0.472684687065 0.684339244625 0.633050206493} N 73 0.0 1
1 {} {0.460601676587 0.725263205948 0.64020909021} H16 74 0.0 1
9 {} {0.810011916261 0.670931240153 0.720980894224} F4 75 0.0 1
9 {} {0.403672923649 0.680019547425 0.386306706535} F5 76 0.0 1
9 {} {0.56484864808 0.681111003869 0.874403669898} F3 77 0.0 1
9 {} {0.14681855043 0.67140508723 0.531085659639} F1 78 0.0 1
9 {} {0.421285947611 0.793216439385 0.667405016545} F2 79 0.0 1
9 {} {0.580292259239 0.813892231425 0.583640346428} 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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Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key 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
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Name string {{}}
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Type string atom
UseColor int 0
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@data
@end