./iterations/neb0_image07_iter8.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 {} {0.849136116968 0.30773050532 0.0626442290922} Si1 1 0.0 1
14 {} {0.84974155825 0.385309330115 0.444338999558} Si2 2 0.0 1
14 {} {0.0990448977622 0.30748645341 0.192467000768} Si3 3 0.0 1
14 {} {0.0993204096854 0.383473359988 0.31770263875} Si4 4 0.0 1
14 {} {0.85900731177 0.542221780768 0.437644193308} Si5 5 0.0 1
14 {} {0.102969002054 0.537519506858 0.305829429867} Si6 6 0.0 1
14 {} {0.84733647681 0.458971591497 0.0664061773139} Si7 7 0.0 1
14 {} {0.845502153262 0.22982113579 0.442115964331} Si8 8 0.0 1
14 {} {0.0992368738765 0.458546843667 0.192113508206} Si9 9 0.0 1
14 {} {0.0953061122852 0.229066981846 0.31384915647} Si10 10 0.0 1
8 {} {0.332847602563 0.591352529228 0.527684473434} O1 11 0.0 1
14 {} {0.341767430273 0.656451831526 0.522104226525} Si11 12 0.0 1
8 {} {0.112895597241 0.589697345231 0.209426455447} O2 13 0.0 1
1 {} {0.0127672825092 0.594093983057 0.149533506807} H1 14 0.0 1
8 {} {0.334450989043 0.177992165933 0.540566240824} O3 15 0.0 1
1 {} {0.933433581763 0.175177977819 0.601195007813} H2 16 0.0 1
8 {} {0.0842084316014 0.177330977999 0.215967727255} O4 17 0.0 1
1 {} {0.183191806211 0.173799013203 0.155827193803} H3 18 0.0 1
14 {} {0.849680115126 0.308114559948 0.564967515623} Si12 19 0.0 1
14 {} {0.849346756869 0.384415646894 0.93893100645} Si13 20 0.0 1
14 {} {0.0993470119898 0.309191532921 0.694397207071} Si14 21 0.0 1
14 {} {0.100336863607 0.387706998996 0.812932045732} Si15 22 0.0 1
14 {} {0.852110179182 0.537351268542 0.949864216931} Si16 23 0.0 1
14 {} {0.102403980653 0.540836492523 0.822882932646} Si17 24 0.0 1
14 {} {0.85113651846 0.464322891618 0.560792971937} Si18 25 0.0 1
14 {} {0.845503269498 0.22905792084 0.942507552339} Si19 26 0.0 1
14 {} {0.100732063323 0.466016666831 0.69086127937} Si20 27 0.0 1
14 {} {0.0956424716312 0.230185287791 0.815014062738} Si21 28 0.0 1
8 {} {0.363051900742 0.589502573467 0.0467058856205} O5 29 0.0 1
1 {} {0.262819913567 0.593941150743 0.106842072352} H4 30 0.0 1
8 {} {0.112849641666 0.600778748852 0.775857995585} O6 31 0.0 1
1 {} {0.0829664388889 0.628329112945 0.708675960286} H5 32 0.0 1
8 {} {0.334451421955 0.177557573322 0.0410668451111} O7 33 0.0 1
1 {} {0.933449939297 0.173976688792 0.101117585758} H6 34 0.0 1
8 {} {0.0846495494518 0.179561492721 0.714101829387} O8 35 0.0 1
1 {} {0.184104302354 0.175817374902 0.654252595523} H7 36 0.0 1
14 {} {0.349166708452 0.307751937689 0.0627861230291} Si22 37 0.0 1
14 {} {0.349920624011 0.384687036501 0.443567250241} Si23 38 0.0 1
14 {} {0.599230198198 0.307921188243 0.192425812635} Si24 39 0.0 1
14 {} {0.600242181441 0.384004753364 0.317805079552} Si25 40 0.0 1
14 {} {0.350691060276 0.538994039867 0.433674161262} Si26 41 0.0 1
14 {} {0.606279745145 0.541510239546 0.31274913392} Si27 42 0.0 1
14 {} {0.353164057861 0.458738599744 0.0683406961943} Si28 43 0.0 1
14 {} {0.345208674719 0.229485809571 0.441992752674} Si29 44 0.0 1
14 {} {0.601531335956 0.461007117112 0.198830438267} Si30 45 0.0 1
14 {} {0.595404161979 0.229449666392 0.314003475593} Si31 46 0.0 1
8 {} {0.865944981361 0.592494609846 0.535481369499} O9 47 0.0 1
1 {} {0.950921500618 0.621468478392 0.532113261223} H8 48 0.0 1
8 {} {0.616964588159 0.590829829992 0.208614676497} O10 49 0.0 1
1 {} {0.514570314776 0.595064098174 0.150363047899} H9 50 0.0 1
8 {} {0.834244788415 0.178449195234 0.54100201422} O11 51 0.0 1
1 {} {0.433454831157 0.174666225516 0.600857821635} H10 52 0.0 1
8 {} {0.584614731805 0.177790680569 0.215889534375} O12 53 0.0 1
1 {} {0.683587907089 0.174200718064 0.155743043578} H11 54 0.0 1
14 {} {0.348745034531 0.307715689068 0.564819135972} Si32 55 0.0 1
14 {} {0.350884971985 0.384519197235 0.939467035935} Si33 56 0.0 1
14 {} {0.599116485734 0.308476322855 0.693361442358} Si34 57 0.0 1
14 {} {0.600033086061 0.386551327869 0.812090043714} Si35 58 0.0 1
14 {} {0.352552387788 0.53696236503 0.952215268771} Si36 59 0.0 1
14 {} {0.600159426793 0.540743547868 0.82079444016} Si37 60 0.0 1
14 {} {0.350989135799 0.463099600916 0.561370177935} Si38 61 0.0 1
14 {} {0.345616688134 0.229080803098 0.942661857243} Si39 62 0.0 1
14 {} {0.601063787135 0.464749529627 0.690833801583} Si40 63 0.0 1
14 {} {0.595489288296 0.229816513048 0.814814409645} Si41 64 0.0 1
8 {} {0.862030910925 0.590095025629 0.0439302786042} O13 65 0.0 1
1 {} {0.763112378044 0.594012700421 0.105359362171} H12 66 0.0 1
8 {} {0.593976214462 0.596816214916 0.742199125428} O14 67 0.0 1
14 {} {0.599543297217 0.660824935262 0.743592785995} Si42 68 0.0 1
8 {} {0.834501942412 0.177544360791 0.040929975236} O15 69 0.0 1
1 {} {0.433477432469 0.174059832503 0.101193494682} H13 70 0.0 1
8 {} {0.584380106942 0.17899324016 0.714452278249} O16 71 0.0 1
1 {} {0.683702933559 0.175520939324 0.654392560323} H14 72 0.0 1
7 {} {0.45624845389 0.687397360104 0.639095022417} N 73 0.0 1
1 {} {0.44386405732 0.749313378826 0.646953479078} H16 74 0.0 1
9 {} {0.794171395835 0.67882424442 0.721305955944} F4 75 0.0 1
9 {} {0.299425804779 0.681530835872 0.387769850102} F5 76 0.0 1
9 {} {0.544702361457 0.680520640116 0.876909755189} F3 77 0.0 1
9 {} {0.141975737118 0.664765847973 0.575136422852} F1 78 0.0 1
9 {} {0.434713096218 0.787569382064 0.661906154196} F2 79 0.0 1
9 {} {0.559677906341 0.693708956994 0.481269834122} 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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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
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@data
@end