iterations/neb0_image05_iter13.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image05
@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 {} {0.848646642596 0.307332698339 0.0629664915342} Si1 1 0.0 1
14 {} {0.849163869588 0.38520263895 0.444540753657} Si2 2 0.0 1
14 {} {0.0985436200138 0.307174617525 0.192720516871} Si3 3 0.0 1
14 {} {0.0987828053823 0.38328241937 0.317741410771} Si4 4 0.0 1
14 {} {0.857302634722 0.541513971623 0.436259812685} Si5 5 0.0 1
14 {} {0.102968995209 0.537389460596 0.306753202673} Si6 6 0.0 1
14 {} {0.84773475025 0.458641291005 0.066045201435} Si7 7 0.0 1
14 {} {0.845017640796 0.229460436588 0.442038709197} Si8 8 0.0 1
14 {} {0.0992174836975 0.458388119827 0.192361425714} Si9 9 0.0 1
14 {} {0.0949120728612 0.228724142457 0.314021913571} Si10 10 0.0 1
8 {} {0.348693139349 0.592322831652 0.522805795543} O1 11 0.0 1
14 {} {0.333924080321 0.657541875844 0.52237188809} Si11 12 0.0 1
8 {} {0.112373161636 0.589606607662 0.21095771942} O2 13 0.0 1
1 {} {0.0123877305854 0.593702150657 0.150626074374} H1 14 0.0 1
8 {} {0.334045812698 0.177900631242 0.540956343748} O3 15 0.0 1
1 {} {0.933124099724 0.174923350383 0.601482681492} H2 16 0.0 1
8 {} {0.0838162484776 0.177073226171 0.215964720446} O4 17 0.0 1
1 {} {0.182813001719 0.173517968768 0.155855609294} H3 18 0.0 1
14 {} {0.848949521079 0.307833129545 0.564702780982} Si12 19 0.0 1
14 {} {0.84923526577 0.383938880926 0.939061353988} Si13 20 0.0 1
14 {} {0.098743130877 0.308525593247 0.693985834648} Si14 21 0.0 1
14 {} {0.0997976858127 0.386798129236 0.812511433212} Si15 22 0.0 1
14 {} {0.850300827617 0.537010678587 0.949405620163} Si16 23 0.0 1
14 {} {0.0990213057467 0.53871320383 0.826486544732} Si17 24 0.0 1
14 {} {0.850618293384 0.464073795996 0.561690523665} Si18 25 0.0 1
14 {} {0.845059628724 0.228687238598 0.942578303645} Si19 26 0.0 1
14 {} {0.0997609566197 0.464923581982 0.69128577885} Si20 27 0.0 1
14 {} {0.0951427052799 0.22968288153 0.815011952481} Si21 28 0.0 1
8 {} {0.362418036136 0.589089737187 0.0463396934996} O5 29 0.0 1
1 {} {0.262232715255 0.593643722206 0.106403383179} H4 30 0.0 1
8 {} {0.121037465899 0.601324057921 0.760934209455} O6 31 0.0 1
1 {} {0.0535890979657 0.626401566054 0.719973249524} H5 32 0.0 1
8 {} {0.333954309888 0.177169943678 0.0411009337106} O7 33 0.0 1
1 {} {0.933001092582 0.173652973207 0.101216993986} H6 34 0.0 1
8 {} {0.084158562372 0.17896182112 0.714388739999} O8 35 0.0 1
1 {} {0.183574233271 0.17532773101 0.654495319429} H7 36 0.0 1
14 {} {0.348601033568 0.307329992545 0.0630655394298} Si22 37 0.0 1
14 {} {0.34939449856 0.384732590202 0.443847402756} Si23 38 0.0 1
14 {} {0.598686243932 0.307433870203 0.192652433917} Si24 39 0.0 1
14 {} {0.599618890956 0.383590877951 0.317773962863} Si25 40 0.0 1
14 {} {0.352483866871 0.538877353717 0.432879875712} Si26 41 0.0 1
14 {} {0.606318533754 0.539502337287 0.310245555217} Si27 42 0.0 1
14 {} {0.351692595924 0.45847928677 0.0674093038697} Si28 43 0.0 1
14 {} {0.344947056216 0.229196374178 0.441879529849} Si29 44 0.0 1
14 {} {0.600733461088 0.459749725679 0.196444980891} Si30 45 0.0 1
14 {} {0.595023614438 0.228929608175 0.314049850738} Si31 46 0.0 1
8 {} {0.856347843688 0.5938445736 0.529306406573} O9 47 0.0 1
1 {} {0.946888956105 0.621288790615 0.52618430819} H8 48 0.0 1
8 {} {0.615243365288 0.590198110517 0.210062346815} O10 49 0.0 1
1 {} {0.513704511756 0.594193543799 0.150581479198} H9 50 0.0 1
8 {} {0.833906065859 0.178242590405 0.54131827177} O11 51 0.0 1
1 {} {0.433104832514 0.174532953837 0.601198564273} H10 52 0.0 1
8 {} {0.584152566252 0.177309922211 0.215866345799} O12 53 0.0 1
1 {} {0.683086290347 0.173734613342 0.155691431706} H11 54 0.0 1
14 {} {0.348406317608 0.30754172065 0.564664278312} Si32 55 0.0 1
14 {} {0.349993182402 0.38399721949 0.939465591572} Si33 56 0.0 1
14 {} {0.598663762412 0.308072572713 0.69330133715} Si34 57 0.0 1
14 {} {0.599544317988 0.38603864333 0.81221981002} Si35 58 0.0 1
14 {} {0.350634640251 0.536759390063 0.951034075602} Si36 59 0.0 1
14 {} {0.598624011769 0.540059885071 0.823131595954} Si37 60 0.0 1
14 {} {0.350380164556 0.463108643535 0.562562443757} Si38 61 0.0 1
14 {} {0.345058951516 0.228686223539 0.942691911075} Si39 62 0.0 1
14 {} {0.600595369489 0.464386907269 0.691389276304} Si40 63 0.0 1
14 {} {0.59499698279 0.229442729602 0.814949599493} Si41 64 0.0 1
8 {} {0.862411254007 0.58965746741 0.0438886865335} O13 65 0.0 1
1 {} {0.762742746951 0.593674880113 0.104946647956} H12 66 0.0 1
8 {} {0.592028982001 0.595657815351 0.742203820342} O14 67 0.0 1
14 {} {0.604446740807 0.659914200175 0.743152680181} Si42 68 0.0 1
8 {} {0.834076620897 0.177184335074 0.0410175689395} O15 69 0.0 1
1 {} {0.432980518681 0.173655186383 0.101203851001} H13 70 0.0 1
8 {} {0.58396592855 0.178616137303 0.714623346581} O16 71 0.0 1
1 {} {0.683300112041 0.175167573361 0.654584102686} H14 72 0.0 1
7 {} {0.466659678616 0.686923151091 0.631674240531} N 73 0.0 1
1 {} {0.441505090414 0.749661945016 0.649956644544} H16 74 0.0 1
9 {} {0.801989136861 0.676778468338 0.720537975627} F4 75 0.0 1
9 {} {0.340163438407 0.6797225602 0.385512686844} F5 76 0.0 1
9 {} {0.549683411468 0.68081844221 0.876391542472} F3 77 0.0 1
9 {} {0.134391663949 0.667264526582 0.564142737038} F1 78 0.0 1
9 {} {0.431133217462 0.782288557662 0.664277336902} F2 79 0.0 1
9 {} {0.569669580871 0.728730909501 0.512227026583} 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
@end
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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
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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