./iterations/neb0_image06_iter67.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image06
@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 {} {0.849324438395 0.307828300972 0.0634152255578} Si1 1 0.0 1
14 {} {0.849696404852 0.385132435829 0.444407820007} Si2 2 0.0 1
14 {} {0.0993551827653 0.307615129105 0.192675732603} Si3 3 0.0 1
14 {} {0.0991771470756 0.383632816081 0.318709940428} Si4 4 0.0 1
14 {} {0.856533161485 0.539707808611 0.43698379721} Si5 5 0.0 1
14 {} {0.102147382662 0.537054953782 0.307218966373} Si6 6 0.0 1
14 {} {0.851180920979 0.459256602576 0.0638916924179} Si7 7 0.0 1
14 {} {0.845451306004 0.229835700839 0.442042850595} Si8 8 0.0 1
14 {} {0.0991587004075 0.458477644057 0.191874842327} Si9 9 0.0 1
14 {} {0.0953236618895 0.22918923733 0.314167401224} Si10 10 0.0 1
8 {} {0.34754151718 0.593766854832 0.514691695657} O1 11 0.0 1
14 {} {0.319168634093 0.655883851763 0.522091335907} Si11 12 0.0 1
8 {} {0.110171621781 0.590075887542 0.212352535937} O2 13 0.0 1
1 {} {0.0115350499483 0.593292831289 0.150946520455} H1 14 0.0 1
8 {} {0.334758664321 0.178427915284 0.540707077328} O3 15 0.0 1
1 {} {0.933586337166 0.175304985264 0.601334168715} H2 16 0.0 1
8 {} {0.0844609932668 0.177342778361 0.216207458276} O4 17 0.0 1
1 {} {0.183242332605 0.173942146278 0.155843595716} H3 18 0.0 1
14 {} {0.849686610535 0.308007932359 0.565402084305} Si12 19 0.0 1
14 {} {0.850297597768 0.384239669328 0.938011022911} Si13 20 0.0 1
14 {} {0.0997457454573 0.309244175733 0.693708593675} Si14 21 0.0 1
14 {} {0.100062418846 0.387516561802 0.81237893853} Si15 22 0.0 1
14 {} {0.852201341603 0.538403211926 0.947590895958} Si16 23 0.0 1
14 {} {0.107444354154 0.541570709987 0.828409009095} Si17 24 0.0 1
14 {} {0.851031346905 0.463388016071 0.564050412369} Si18 25 0.0 1
14 {} {0.845532734992 0.229147534273 0.94243467891} Si19 26 0.0 1
14 {} {0.0997205317549 0.46631173648 0.693411680903} Si20 27 0.0 1
14 {} {0.0957443386744 0.230310410205 0.814986521944} Si21 28 0.0 1
8 {} {0.365584612321 0.589146132032 0.0478564942594} O5 29 0.0 1
1 {} {0.263961812475 0.593921607259 0.105836291626} H4 30 0.0 1
8 {} {0.141144201004 0.600320960668 0.762491789501} O6 31 0.0 1
1 {} {0.0433366156269 0.61869793727 0.725159363234} H5 32 0.0 1
8 {} {0.334569452804 0.177378978636 0.040922984769} O7 33 0.0 1
1 {} {0.933464003604 0.174040844235 0.101073836296} H6 34 0.0 1
8 {} {0.0848004378441 0.179394543952 0.714462701197} O8 35 0.0 1
1 {} {0.184082843724 0.175882023582 0.654384949299} H7 36 0.0 1
14 {} {0.349231612809 0.307619967603 0.0634061250624} Si22 37 0.0 1
14 {} {0.34942373309 0.385476062245 0.443796877836} Si23 38 0.0 1
14 {} {0.59916743636 0.307988284323 0.192856769216} Si24 39 0.0 1
14 {} {0.60016764167 0.384131763297 0.318858321162} Si25 40 0.0 1
14 {} {0.353948750947 0.538061743096 0.430268674194} Si26 41 0.0 1
14 {} {0.608495395756 0.538148780113 0.308967674694} Si27 42 0.0 1
14 {} {0.352195638117 0.457847647457 0.0692615559978} Si28 43 0.0 1
14 {} {0.345264130915 0.229945953093 0.441871223122} Si29 44 0.0 1
14 {} {0.604053076708 0.459079905083 0.192538356723} Si30 45 0.0 1
14 {} {0.595369866528 0.229420109819 0.314231720675} Si31 46 0.0 1
8 {} {0.858281017297 0.591408602915 0.533598047295} O9 47 0.0 1
1 {} {0.931433743882 0.621968251072 0.514258467253} H8 48 0.0 1
8 {} {0.613630214032 0.591071236569 0.213997029103} O10 49 0.0 1
1 {} {0.513441057953 0.59380084802 0.153180755347} H9 50 0.0 1
8 {} {0.834578296609 0.178318985661 0.540908103032} O11 51 0.0 1
1 {} {0.43383912748 0.175065534415 0.600924358771} H10 52 0.0 1
8 {} {0.584771633376 0.17763615917 0.216066988159} O12 53 0.0 1
1 {} {0.683574493915 0.174277005691 0.155691103606} H11 54 0.0 1
14 {} {0.34891663368 0.308248297962 0.564658333269} Si32 55 0.0 1
14 {} {0.349436893049 0.38411012252 0.938908837223} Si33 56 0.0 1
14 {} {0.598891842539 0.308421127651 0.692924269443} Si34 57 0.0 1
14 {} {0.599479739407 0.386176789529 0.813149877539} Si35 58 0.0 1
14 {} {0.354722750967 0.536027452468 0.953697879742} Si36 59 0.0 1
14 {} {0.599980250145 0.53928122756 0.824325849337} Si37 60 0.0 1
14 {} {0.348957821114 0.463391954444 0.564638145207} Si38 61 0.0 1
14 {} {0.345568344226 0.229060211099 0.942579311416} Si39 62 0.0 1
14 {} {0.600090246657 0.464199891038 0.691486718745} Si40 63 0.0 1
14 {} {0.595391029464 0.229804912437 0.814892440545} Si41 64 0.0 1
8 {} {0.859924741069 0.590706635975 0.0443582694855} O13 65 0.0 1
1 {} {0.76089997105 0.594245017307 0.105421693089} H12 66 0.0 1
8 {} {0.591800596131 0.595747505249 0.742849138364} O14 67 0.0 1
14 {} {0.599885275943 0.658728167028 0.738517947784} Si42 68 0.0 1
8 {} {0.834667362127 0.177418408443 0.0407014700911} O15 69 0.0 1
1 {} {0.433397852553 0.174107358001 0.101300406564} H13 70 0.0 1
8 {} {0.584770023547 0.178748142059 0.714750670371} O16 71 0.0 1
1 {} {0.683913651066 0.175487083582 0.654466642821} H14 72 0.0 1
7 {} {0.481141722706 0.686113930015 0.613471563163} N 73 0.0 1
1 {} {0.428849091123 0.756036791822 0.657276121139} H16 74 0.0 1
9 {} {0.794323854125 0.678840632271 0.717379391166} F4 75 0.0 1
9 {} {0.321600708334 0.682273472355 0.389377887391} F5 76 0.0 1
9 {} {0.527170198583 0.684216248946 0.862103829468} F3 77 0.0 1
9 {} {0.128242604707 0.668898666403 0.574582427544} F1 78 0.0 1
9 {} {0.425865781084 0.793800729397 0.668989055875} F2 79 0.0 1
9 {} {0.613062399273 0.696385788757 0.520626048677} 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
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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