./iterations/neb0_image04_iter43.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 {} {0.8483090179 0.307026764413 0.0630575499843} Si1 1 0.0 1
14 {} {0.848953692409 0.385107351511 0.444843173921} Si2 2 0.0 1
14 {} {0.0983061077493 0.307007536339 0.193030438113} Si3 3 0.0 1
14 {} {0.0986472050828 0.383137923165 0.317876345518} Si4 4 0.0 1
14 {} {0.855777748235 0.541130398799 0.436812240836} Si5 5 0.0 1
14 {} {0.104320328209 0.537592889949 0.307781776795} Si6 6 0.0 1
14 {} {0.85030090224 0.458910540321 0.0638801939438} Si7 7 0.0 1
14 {} {0.845063100989 0.229276237838 0.442177916039} Si8 8 0.0 1
14 {} {0.0999164700632 0.458516021139 0.193492612016} Si9 9 0.0 1
14 {} {0.094908303986 0.228529876734 0.313899259634} Si10 10 0.0 1
8 {} {0.352998716711 0.592275007121 0.521919641126} O1 11 0.0 1
14 {} {0.338328693956 0.6583456793 0.521405205558} Si11 12 0.0 1
8 {} {0.111244633252 0.589589891091 0.211811397654} O2 13 0.0 1
1 {} {0.0113769881764 0.593453626388 0.151295584057} H1 14 0.0 1
8 {} {0.334005454914 0.177899805094 0.541232864389} O3 15 0.0 1
1 {} {0.933147417448 0.174657792566 0.601560286532} H2 16 0.0 1
8 {} {0.0836710155724 0.176872167448 0.215936978434} O4 17 0.0 1
1 {} {0.182715888893 0.173236793733 0.155854019655} H3 18 0.0 1
14 {} {0.848750038051 0.307668555367 0.564493179846} Si12 19 0.0 1
14 {} {0.849015757095 0.383466561126 0.939016493492} Si13 20 0.0 1
14 {} {0.098881617001 0.308160016914 0.693724318808} Si14 21 0.0 1
14 {} {0.0994805169165 0.38654943856 0.812091088501} Si15 22 0.0 1
14 {} {0.849581710881 0.537968504557 0.947959687623} Si16 23 0.0 1
14 {} {0.102608930407 0.542381517254 0.822626231064} Si17 24 0.0 1
14 {} {0.850066841694 0.464008298528 0.563203600488} Si18 25 0.0 1
14 {} {0.844965754168 0.228456357751 0.942739426938} Si19 26 0.0 1
14 {} {0.0992445713894 0.46547323991 0.693758175502} Si20 27 0.0 1
14 {} {0.0951096551307 0.22928105016 0.814928687212} Si21 28 0.0 1
8 {} {0.362506168073 0.588523378847 0.0470072059451} O5 29 0.0 1
1 {} {0.262461611101 0.593938928711 0.106337159099} H4 30 0.0 1
8 {} {0.126895593566 0.59848091106 0.751809576659} O6 31 0.0 1
1 {} {0.0282869299594 0.621585013682 0.73740671316} H5 32 0.0 1
8 {} {0.333800591564 0.176909537505 0.0411137368979} O7 33 0.0 1
1 {} {0.932921913418 0.1733334488 0.101167936423} H6 34 0.0 1
8 {} {0.0839972994438 0.178490250085 0.714477763747} O8 35 0.0 1
1 {} {0.183463453166 0.174858047516 0.654549997357} H7 36 0.0 1
14 {} {0.348320244326 0.307042936072 0.063059022022} Si22 37 0.0 1
14 {} {0.348431958663 0.385631395581 0.444976910568} Si23 38 0.0 1
14 {} {0.598267005628 0.306924237508 0.192896955434} Si24 39 0.0 1
14 {} {0.598720087668 0.383114575435 0.317887643898} Si25 40 0.0 1
14 {} {0.354296807805 0.539077219692 0.432729602396} Si26 41 0.0 1
14 {} {0.605356279851 0.538200114082 0.308201569912} Si27 42 0.0 1
14 {} {0.349869942946 0.458201468362 0.0659356568781} Si28 43 0.0 1
14 {} {0.345044282144 0.229112339974 0.441973345529} Si29 44 0.0 1
14 {} {0.600614701551 0.458768723074 0.19377605804} Si30 45 0.0 1
14 {} {0.595129210158 0.228598842862 0.313974624457} Si31 46 0.0 1
8 {} {0.854671035184 0.593673530704 0.526414255841} O9 47 0.0 1
1 {} {0.93904299707 0.622513434988 0.518520806847} H8 48 0.0 1
8 {} {0.614448996365 0.589779452649 0.21127158055} O10 49 0.0 1
1 {} {0.512925902279 0.593989316271 0.152507815257} H9 50 0.0 1
8 {} {0.833809575861 0.178108248425 0.541494912321} O11 51 0.0 1
1 {} {0.433255642866 0.174367945335 0.601333311459} H10 52 0.0 1
8 {} {0.583966100481 0.177002732316 0.215887352377} O12 53 0.0 1
1 {} {0.682946257698 0.173384276336 0.155760205505} H11 54 0.0 1
14 {} {0.348613413423 0.307760480808 0.564105065786} Si32 55 0.0 1
14 {} {0.349313077593 0.383540758981 0.939415557557} Si33 56 0.0 1
14 {} {0.598524370956 0.307938766328 0.693598206635} Si34 57 0.0 1
14 {} {0.598855095863 0.385912698988 0.812275563909} Si35 58 0.0 1
14 {} {0.34945206264 0.536714285875 0.951526086132} Si36 59 0.0 1
14 {} {0.596150449126 0.53963105062 0.824223722647} Si37 60 0.0 1
14 {} {0.348754053744 0.464650098968 0.562856294308} Si38 61 0.0 1
14 {} {0.345105070266 0.228416759044 0.942766134409} Si39 62 0.0 1
14 {} {0.599041212862 0.464604983156 0.692482255295} Si40 63 0.0 1
14 {} {0.595055851208 0.229197927539 0.814798480146} Si41 64 0.0 1
8 {} {0.861509655604 0.589573764472 0.0451643455395} O13 65 0.0 1
1 {} {0.761469063846 0.59437680268 0.105215265726} H12 66 0.0 1
8 {} {0.59616676304 0.594482391775 0.743453436236} O14 67 0.0 1
14 {} {0.603026061849 0.659723277327 0.73991976851} Si42 68 0.0 1
8 {} {0.833901933469 0.176947985025 0.0410423419289} O15 69 0.0 1
1 {} {0.432834135809 0.173314549823 0.101215249106} H13 70 0.0 1
8 {} {0.583914942073 0.178314625515 0.714694208532} O16 71 0.0 1
1 {} {0.683296318187 0.174777113866 0.654671955013} H14 72 0.0 1
7 {} {0.468731042807 0.685731203166 0.631341894072} N 73 0.0 1
1 {} {0.43422415171 0.747713243912 0.656394364287} H16 74 0.0 1
9 {} {0.806317196303 0.67464803611 0.720136241503} F4 75 0.0 1
9 {} {0.361765085118 0.679707709053 0.38349708903} F5 76 0.0 1
9 {} {0.557895688843 0.680322427572 0.877112043688} F3 77 0.0 1
9 {} {0.128567193149 0.668671892913 0.547354578109} F1 78 0.0 1
9 {} {0.412825450695 0.782673900692 0.679580679519} F2 79 0.0 1
9 {} {0.597585653338 0.745497427493 0.510530435144} 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
@Columns AsymmetricBond
Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key int 0
Order int 0
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@end
@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
IltJ int 0
Length int 1
Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end