./iterations/neb0_image09_iter72.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image09
@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 {} {0.849705932918 0.307906665472 0.0626789190146} Si1 1 0.0 1
14 {} {0.850133458055 0.385258907699 0.444533215582} Si2 2 0.0 1
14 {} {0.0996469698177 0.307619289667 0.192795794397} Si3 3 0.0 1
14 {} {0.0999402468079 0.383582473459 0.318267557157} Si4 4 0.0 1
14 {} {0.861332175402 0.542378797741 0.439357010113} Si5 5 0.0 1
14 {} {0.105326705977 0.537986593306 0.30478140314} Si6 6 0.0 1
14 {} {0.849426846865 0.458874222976 0.0656898240758} Si7 7 0.0 1
14 {} {0.845875315728 0.22987126307 0.442284415443} Si8 8 0.0 1
14 {} {0.100105588553 0.458638140109 0.192907647937} Si9 9 0.0 1
14 {} {0.0957116703057 0.229130298694 0.313731132378} Si10 10 0.0 1
8 {} {0.341354864848 0.592330276174 0.523964934233} O1 11 0.0 1
14 {} {0.353560545085 0.659525993998 0.517619091652} Si11 12 0.0 1
8 {} {0.112660120424 0.589635650629 0.208358486456} O2 13 0.0 1
1 {} {0.0120539220989 0.59419075188 0.148938309869} H1 14 0.0 1
8 {} {0.334857009301 0.178378097848 0.54054206009} O3 15 0.0 1
1 {} {0.933809660798 0.17520820119 0.60105198418} H2 16 0.0 1
8 {} {0.084648238989 0.177416159686 0.215961964656} O4 17 0.0 1
1 {} {0.183633583206 0.173832218096 0.155828817932} H3 18 0.0 1
14 {} {0.850095237293 0.308124759355 0.565185502149} Si12 19 0.0 1
14 {} {0.850182163598 0.384449637514 0.938300873005} Si13 20 0.0 1
14 {} {0.100077366518 0.309542700832 0.694409648191} Si14 21 0.0 1
14 {} {0.100800014612 0.388254704246 0.812276174636} Si15 22 0.0 1
14 {} {0.852043189999 0.537812923761 0.951156553532} Si16 23 0.0 1
14 {} {0.103513346099 0.543622784705 0.820865868191} Si17 24 0.0 1
14 {} {0.8512379 0.464283053731 0.56078305388} Si18 25 0.0 1
14 {} {0.846061220607 0.229207281816 0.942594278668} Si19 26 0.0 1
14 {} {0.101298115171 0.466948075232 0.690758294062} Si20 27 0.0 1
14 {} {0.0963072469923 0.23044801063 0.814892697085} Si21 28 0.0 1
8 {} {0.363934216726 0.589218195988 0.0472155338043} O5 29 0.0 1
1 {} {0.263262286569 0.594242357604 0.106796682083} H4 30 0.0 1
8 {} {0.111343079235 0.604459950313 0.778757339508} O6 31 0.0 1
1 {} {0.11411111938 0.625490353916 0.700340336402} H5 32 0.0 1
8 {} {0.334851413625 0.177679297748 0.0411026445521} O7 33 0.0 1
1 {} {0.933894980374 0.173989430324 0.100952348454} H6 34 0.0 1
8 {} {0.0849681977678 0.179881252437 0.713962264998} O8 35 0.0 1
1 {} {0.184531682428 0.176005136883 0.65423854508} H7 36 0.0 1
14 {} {0.349540708013 0.307839835547 0.0627422174513} Si22 37 0.0 1
14 {} {0.350107351929 0.385393029999 0.444163372691} Si23 38 0.0 1
14 {} {0.599560951281 0.3080716319 0.192700861683} Si24 39 0.0 1
14 {} {0.600346948968 0.38403767233 0.318453624496} Si25 40 0.0 1
14 {} {0.354227017282 0.541354380738 0.4353821162} Si26 41 0.0 1
14 {} {0.609153239586 0.541187464154 0.310211561494} Si27 42 0.0 1
14 {} {0.353433216164 0.458614672314 0.0684869216174} Si28 43 0.0 1
14 {} {0.345604756899 0.229852776486 0.442085499751} Si29 44 0.0 1
14 {} {0.603366821439 0.460493950742 0.197540682431} Si30 45 0.0 1
14 {} {0.59580358191 0.229551862705 0.313866845024} Si31 46 0.0 1
8 {} {0.875268284231 0.590606384848 0.538894701304} O9 47 0.0 1
1 {} {0.947131484869 0.622731152402 0.528938030289} H8 48 0.0 1
8 {} {0.617397979708 0.59112225044 0.209444090459} O10 49 0.0 1
1 {} {0.514763555826 0.595648375564 0.151959621519} H9 50 0.0 1
8 {} {0.834684757873 0.178412218654 0.540785661668} O11 51 0.0 1
1 {} {0.434054606563 0.174814693282 0.600570821398} H10 52 0.0 1
8 {} {0.585018289634 0.177896474875 0.215876924332} O12 53 0.0 1
1 {} {0.683990252881 0.174298874144 0.15571991493} H11 54 0.0 1
14 {} {0.349227282273 0.308173668531 0.564539261341} Si32 55 0.0 1
14 {} {0.350624465275 0.38459339357 0.939411340334} Si33 56 0.0 1
14 {} {0.599297851012 0.308725446047 0.693543332195} Si34 57 0.0 1
14 {} {0.600011428413 0.386855384003 0.81224832437} Si35 58 0.0 1
14 {} {0.353438215128 0.536962665382 0.953841107678} Si36 59 0.0 1
14 {} {0.600041454501 0.541721731142 0.819313674432} Si37 60 0.0 1
14 {} {0.351378840673 0.464327795338 0.560695346975} Si38 61 0.0 1
14 {} {0.346246085744 0.229166051664 0.942750074896} Si39 62 0.0 1
14 {} {0.601021969564 0.465130484823 0.69108397001} Si40 63 0.0 1
14 {} {0.595996693063 0.229935999833 0.814607669145} Si41 64 0.0 1
8 {} {0.861157790401 0.590099591796 0.0446596044117} O13 65 0.0 1
1 {} {0.761746627754 0.594743089503 0.105920189498} H12 66 0.0 1
8 {} {0.592354187933 0.597265923231 0.744968804584} O14 67 0.0 1
14 {} {0.58699451071 0.663044640578 0.74592626963} Si42 68 0.0 1
8 {} {0.834898360092 0.177678481393 0.0408575549936} O15 69 0.0 1
1 {} {0.433882896888 0.174136860621 0.101222418462} H13 70 0.0 1
8 {} {0.584901771101 0.179097367802 0.714408949579} O16 71 0.0 1
1 {} {0.684220156214 0.175487321224 0.654394358643} H14 72 0.0 1
7 {} {0.439654467753 0.688731596748 0.648071429996} N 73 0.0 1
1 {} {0.433178645189 0.754066126472 0.655925760495} H16 74 0.0 1
9 {} {0.781814612839 0.681599309041 0.718029025323} F4 75 0.0 1
9 {} {0.265469590236 0.683775748178 0.394278505852} F5 76 0.0 1
9 {} {0.547756154442 0.678630068441 0.886177270701} F3 77 0.0 1
9 {} {0.139972197465 0.66072484279 0.584506312629} F1 78 0.0 1
9 {} {0.437009571032 0.79292232532 0.659433076419} F2 79 0.0 1
9 {} {0.55399740325 0.659486770607 0.451733084712} 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
@end
@data
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@Columns Subset
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