./iterations/neb0_image08_iter35.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image08
@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 {} {0.849320725485 0.307775365168 0.0626328062524} Si1 1 0.0 1
14 {} {0.849880866531 0.385237134704 0.444381043986} Si2 2 0.0 1
14 {} {0.0992265835237 0.307499666062 0.192620824625} Si3 3 0.0 1
14 {} {0.099202365477 0.383525516709 0.317639779346} Si4 4 0.0 1
14 {} {0.85851291567 0.542205433096 0.438589912357} Si5 5 0.0 1
14 {} {0.104190422842 0.5378935878 0.306138671666} Si6 6 0.0 1
14 {} {0.848015572481 0.45886871021 0.0663056425097} Si7 7 0.0 1
14 {} {0.845631337959 0.229828109884 0.442191453188} Si8 8 0.0 1
14 {} {0.0995394822425 0.458670272431 0.192649919805} Si9 9 0.0 1
14 {} {0.0954014298475 0.229082420518 0.313716487736} Si10 10 0.0 1
8 {} {0.356707414247 0.595881396106 0.515765901394} O1 11 0.0 1
14 {} {0.349674297459 0.661644268809 0.517853346807} Si11 12 0.0 1
8 {} {0.112714919117 0.589454328106 0.20916641939} O2 13 0.0 1
1 {} {0.0126411338571 0.59404672042 0.149606764082} H1 14 0.0 1
8 {} {0.334613721456 0.17807698101 0.540520535014} O3 15 0.0 1
1 {} {0.933536204182 0.175206593191 0.601149807721} H2 16 0.0 1
8 {} {0.0842958221164 0.177343073007 0.215943080008} O4 17 0.0 1
1 {} {0.183301882222 0.173810371058 0.155816432116} H3 18 0.0 1
14 {} {0.849802935754 0.308067284174 0.564960730222} Si12 19 0.0 1
14 {} {0.84953098197 0.384432944325 0.939064146121} Si13 20 0.0 1
14 {} {0.0995210511602 0.309220505393 0.694465172421} Si14 21 0.0 1
14 {} {0.100243886157 0.387693133855 0.813086052113} Si15 22 0.0 1
14 {} {0.851625150207 0.53721212091 0.950670548506} Si16 23 0.0 1
14 {} {0.10205467499 0.542368060217 0.822082325496} Si17 24 0.0 1
14 {} {0.850899056962 0.464284162004 0.56038774218} Si18 25 0.0 1
14 {} {0.845645581665 0.22910084795 0.942587225201} Si19 26 0.0 1
14 {} {0.100601034357 0.466228426547 0.691110593442} Si20 27 0.0 1
14 {} {0.095772690912 0.230226445265 0.814906983185} Si21 28 0.0 1
8 {} {0.363850746775 0.589209513535 0.0465769628231} O5 29 0.0 1
1 {} {0.263402308869 0.593943408029 0.106378444443} H4 30 0.0 1
8 {} {0.115634669385 0.603831178417 0.779428714656} O6 31 0.0 1
1 {} {0.0918550189735 0.625191977539 0.705783883458} H5 32 0.0 1
8 {} {0.334523672561 0.177576994958 0.0410752062197} O7 33 0.0 1
1 {} {0.933570942212 0.173973872548 0.101064906909} H6 34 0.0 1
8 {} {0.0846721258466 0.17962538039 0.713995285036} O8 35 0.0 1
1 {} {0.184213611218 0.175846531659 0.6542352312} H7 36 0.0 1
14 {} {0.349308075719 0.307788954048 0.0627438724708} Si22 37 0.0 1
14 {} {0.349788642979 0.385147958667 0.443533054654} Si23 38 0.0 1
14 {} {0.599383711751 0.307962701098 0.192585831971} Si24 39 0.0 1
14 {} {0.600412757076 0.383861886051 0.318201244064} Si25 40 0.0 1
14 {} {0.354167733457 0.542308514001 0.435520726623} Si26 41 0.0 1
14 {} {0.60669143329 0.540480565571 0.310488976047} Si27 42 0.0 1
14 {} {0.353054802782 0.45884885686 0.0682741891637} Si28 43 0.0 1
14 {} {0.345340451269 0.229555844259 0.44200126301} Si29 44 0.0 1
14 {} {0.602154471168 0.460319732066 0.197673404093} Si30 45 0.0 1
14 {} {0.595564754018 0.229522413 0.313883405777} Si31 46 0.0 1
8 {} {0.867717857381 0.591818853069 0.536315979747} O9 47 0.0 1
1 {} {0.948928066396 0.621856406345 0.528490795543} H8 48 0.0 1
8 {} {0.615236420705 0.591233561608 0.211490784749} O10 49 0.0 1
1 {} {0.514614807278 0.594950100768 0.1517294156} H9 50 0.0 1
8 {} {0.834376593951 0.178433431528 0.540912920138} O11 51 0.0 1
1 {} {0.433659106095 0.174692012271 0.600765934455} H10 52 0.0 1
8 {} {0.584746386999 0.177849781925 0.215912638851} O12 53 0.0 1
1 {} {0.683687405092 0.174247610067 0.155746706851} H11 54 0.0 1
14 {} {0.348946831208 0.30788658586 0.564694318275} Si32 55 0.0 1
14 {} {0.3507304872 0.38463733312 0.939751646497} Si33 56 0.0 1
14 {} {0.599253566341 0.30853334754 0.693582373135} Si34 57 0.0 1
14 {} {0.600055483892 0.386586011972 0.812282141985} Si35 58 0.0 1
14 {} {0.352088319206 0.536957981469 0.952632802188} Si36 59 0.0 1
14 {} {0.600211991318 0.540733910943 0.820942349681} Si37 60 0.0 1
14 {} {0.351063046409 0.464501941434 0.560910270476} Si38 61 0.0 1
14 {} {0.34578373091 0.229101725262 0.942724236614} Si39 62 0.0 1
14 {} {0.601199825874 0.464720597741 0.691380096816} Si40 63 0.0 1
14 {} {0.595637385088 0.229835324136 0.814671834523} Si41 64 0.0 1
8 {} {0.861449785765 0.589853111381 0.0438104221674} O13 65 0.0 1
1 {} {0.762935169205 0.594328980793 0.105141622078} H12 66 0.0 1
8 {} {0.597248424736 0.596228825061 0.744504798162} O14 67 0.0 1
14 {} {0.593461260889 0.661531473754 0.745420115255} Si42 68 0.0 1
8 {} {0.834589064571 0.177578918133 0.0409202757467} O15 69 0.0 1
1 {} {0.433543610365 0.174097296427 0.101215783899} H13 70 0.0 1
8 {} {0.584477817987 0.178992930441 0.714407144703} O16 71 0.0 1
1 {} {0.683821097495 0.175502921145 0.654378049291} H14 72 0.0 1
7 {} {0.441407948672 0.687688529959 0.650645632623} N 73 0.0 1
1 {} {0.440080196845 0.751249562375 0.652732178371} H16 74 0.0 1
9 {} {0.789871882855 0.679333245483 0.720083159771} F4 75 0.0 1
9 {} {0.274523509993 0.679503744612 0.385002803523} F5 76 0.0 1
9 {} {0.547828078772 0.679750605929 0.8824403984} F3 77 0.0 1
9 {} {0.139883487629 0.664913500459 0.57828406305} F1 78 0.0 1
9 {} {0.435511450284 0.789900546698 0.660078354857} F2 79 0.0 1
9 {} {0.557778555023 0.675523424726 0.470794357734} F6 80 0.0 1
@end
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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
IgtJ int 0
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end