iterations/neb0_image04_iter41.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 {} {0.848289507899 0.307053242275 0.0630202685798} Si1 1 0.0 1
14 {} {0.848869300413 0.38509962249 0.444750692076} Si2 2 0.0 1
14 {} {0.0982846244441 0.306999278418 0.193023666148} Si3 3 0.0 1
14 {} {0.0985672339437 0.383128426683 0.317886312046} Si4 4 0.0 1
14 {} {0.855562457333 0.541166154693 0.436894115866} Si5 5 0.0 1
14 {} {0.104436890887 0.537580092576 0.307785192078} Si6 6 0.0 1
14 {} {0.849977319573 0.458725604286 0.0642553630777} Si7 7 0.0 1
14 {} {0.845030749678 0.22927787466 0.442199684628} Si8 8 0.0 1
14 {} {0.0998267822731 0.458451627122 0.19336135376} Si9 9 0.0 1
14 {} {0.0948825517621 0.228526183363 0.313884733338} Si10 10 0.0 1
8 {} {0.355593508976 0.593125128258 0.520584239784} O1 11 0.0 1
14 {} {0.335758635626 0.658518233562 0.522973596428} Si11 12 0.0 1
8 {} {0.111247091413 0.589565984517 0.211694333988} O2 13 0.0 1
1 {} {0.0116172353603 0.593483625489 0.151309625351} H1 14 0.0 1
8 {} {0.333980679273 0.177886575519 0.541238662078} O3 15 0.0 1
1 {} {0.933113593312 0.17467214327 0.6015612717} H2 16 0.0 1
8 {} {0.0836544719769 0.176887262713 0.215920957476} O4 17 0.0 1
1 {} {0.182695695061 0.173251652094 0.155863626787} H3 18 0.0 1
14 {} {0.848738911713 0.307666211032 0.564497877077} Si12 19 0.0 1
14 {} {0.848998410013 0.383470849929 0.938997585722} Si13 20 0.0 1
14 {} {0.0988155636755 0.308110255213 0.693742286178} Si14 21 0.0 1
14 {} {0.0994368719609 0.386420734239 0.812278574628} Si15 22 0.0 1
14 {} {0.849282362711 0.53779372839 0.948163113647} Si16 23 0.0 1
14 {} {0.101614434755 0.542041047145 0.822916169164} Si17 24 0.0 1
14 {} {0.850012637773 0.464001244722 0.562787174713} Si18 25 0.0 1
14 {} {0.844977181471 0.228464256008 0.942755121858} Si19 26 0.0 1
14 {} {0.0991218791091 0.465478111083 0.693834735635} Si20 27 0.0 1
14 {} {0.0950893436045 0.229284327959 0.81488577114} Si21 28 0.0 1
8 {} {0.362429979746 0.588518637794 0.0469643441129} O5 29 0.0 1
1 {} {0.262608731075 0.593848731246 0.106125592863} H4 30 0.0 1
8 {} {0.129159182296 0.5990627971 0.75160489245} O6 31 0.0 1
1 {} {0.0286466342542 0.621719438658 0.736432992147} H5 32 0.0 1
8 {} {0.333775119648 0.176926121507 0.0411226998185} O7 33 0.0 1
1 {} {0.932893926954 0.173347820631 0.101169395634} H6 34 0.0 1
8 {} {0.0839708726046 0.17851386538 0.714463055745} O8 35 0.0 1
1 {} {0.183430133265 0.174881734337 0.654568382109} H7 36 0.0 1
14 {} {0.348330864203 0.307051513487 0.0630379402961} Si22 37 0.0 1
14 {} {0.34857210431 0.385462471551 0.444711411991} Si23 38 0.0 1
14 {} {0.598291137515 0.306967344712 0.192911322752} Si24 39 0.0 1
14 {} {0.598854658151 0.383084064196 0.317929689741} Si25 40 0.0 1
14 {} {0.354591688641 0.539682297032 0.433558565711} Si26 41 0.0 1
14 {} {0.605258422485 0.538181817628 0.308280051417} Si27 42 0.0 1
14 {} {0.349964755648 0.458239043658 0.0660108808647} Si28 43 0.0 1
14 {} {0.345018018444 0.229085313496 0.441999405472} Si29 44 0.0 1
14 {} {0.600530341785 0.458718244818 0.193958722483} Si30 45 0.0 1
14 {} {0.595080749249 0.228616539041 0.313922951778} Si31 46 0.0 1
8 {} {0.854097030821 0.593853559821 0.526166622817} O9 47 0.0 1
1 {} {0.93995637595 0.622248277591 0.519019542322} H8 48 0.0 1
8 {} {0.614199686326 0.589800835411 0.21128516402} O10 49 0.0 1
1 {} {0.513093909313 0.593938137224 0.15235236533} H9 50 0.0 1
8 {} {0.833798369633 0.178122115478 0.541502338213} O11 51 0.0 1
1 {} {0.433208378098 0.174373093714 0.601333387555} H10 52 0.0 1
8 {} {0.583954239268 0.177021884443 0.215869553078} O12 53 0.0 1
1 {} {0.682918403882 0.173393696669 0.155756124365} H11 54 0.0 1
14 {} {0.348562009553 0.307673418134 0.564182063657} Si32 55 0.0 1
14 {} {0.349374301366 0.383582632973 0.93946089963} Si33 56 0.0 1
14 {} {0.598530598264 0.307910742346 0.693585643153} Si34 57 0.0 1
14 {} {0.598964516942 0.38588486509 0.812298238712} Si35 58 0.0 1
14 {} {0.348785446373 0.536743331891 0.951298420239} Si36 59 0.0 1
14 {} {0.595935960964 0.540096265502 0.823382115334} Si37 60 0.0 1
14 {} {0.348939055534 0.464575938374 0.562698515857} Si38 61 0.0 1
14 {} {0.345073519963 0.228421757768 0.94279445536} Si39 62 0.0 1
14 {} {0.599338388248 0.464562735793 0.692639060444} Si40 63 0.0 1
14 {} {0.59502717777 0.229198353981 0.814780389681} Si41 64 0.0 1
8 {} {0.861537852851 0.589490217024 0.0451237731277} O13 65 0.0 1
1 {} {0.761705168847 0.59430571095 0.105118536524} H12 66 0.0 1
8 {} {0.59577953503 0.594907065102 0.743672183902} O14 67 0.0 1
14 {} {0.603262934627 0.659566366689 0.740603381983} Si42 68 0.0 1
8 {} {0.833897582371 0.176969953109 0.0410543336465} O15 69 0.0 1
1 {} {0.432800197104 0.173327742687 0.10120028066} H13 70 0.0 1
8 {} {0.583876326321 0.178328764522 0.714679919439} O16 71 0.0 1
1 {} {0.683256935005 0.174798988788 0.654684474195} H14 72 0.0 1
7 {} {0.466695234344 0.6852698718 0.632092349259} N 73 0.0 1
1 {} {0.433809077661 0.748127735269 0.65680994288} H16 74 0.0 1
9 {} {0.805295929818 0.674625336699 0.720365007241} F4 75 0.0 1
9 {} {0.363076484409 0.679081861758 0.384700294609} F5 76 0.0 1
9 {} {0.557646938141 0.680276269368 0.87673006097} F3 77 0.0 1
9 {} {0.127177958368 0.668746107186 0.549010386321} F1 78 0.0 1
9 {} {0.414667277958 0.780558032864 0.67801242578} F2 79 0.0 1
9 {} {0.598916631604 0.746615369491 0.508150690787} 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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@Columns Subset
Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
IeqJ int 1
IgtJ int 0
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Length int 1
Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end