iterations/neb0_image06_iter12.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image06
@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 {} {0.848922091625 0.307551308588 0.0628810554157} Si1 1 0.0 1
14 {} {0.849473316252 0.385261012729 0.444409428362} Si2 2 0.0 1
14 {} {0.0988093222626 0.307343408842 0.192506499308} Si3 3 0.0 1
14 {} {0.0990453835565 0.383393001814 0.317740899282} Si4 4 0.0 1
14 {} {0.858278025069 0.541748044957 0.43671401827} Si5 5 0.0 1
14 {} {0.10286798785 0.537454629272 0.306327127444} Si6 6 0.0 1
14 {} {0.847511634382 0.45885588799 0.0662967090646} Si7 7 0.0 1
14 {} {0.845268830066 0.22965666061 0.442015093648} Si8 8 0.0 1
14 {} {0.0992670763831 0.458462294487 0.19215811882} Si9 9 0.0 1
14 {} {0.0951173397342 0.228910429645 0.314002023292} Si10 10 0.0 1
8 {} {0.342346409546 0.592168405247 0.524893950424} O1 11 0.0 1
14 {} {0.33396160603 0.657130777366 0.522805903405} Si11 12 0.0 1
8 {} {0.112668309835 0.589688233325 0.210276199951} O2 13 0.0 1
1 {} {0.0125331933159 0.593875455443 0.149998729398} H1 14 0.0 1
8 {} {0.334255460363 0.177943965207 0.540750509566} O3 15 0.0 1
1 {} {0.933297719977 0.175068185147 0.601336996583} H2 16 0.0 1
8 {} {0.0840164454325 0.177201064919 0.215971529649} O4 17 0.0 1
1 {} {0.183022961734 0.173675837752 0.155836585497} H3 18 0.0 1
14 {} {0.849322669429 0.307982288778 0.564927636458} Si12 19 0.0 1
14 {} {0.849284445445 0.384201344964 0.93896647319} Si13 20 0.0 1
14 {} {0.0990696945991 0.308873820733 0.694100934466} Si14 21 0.0 1
14 {} {0.100104838165 0.387282674737 0.812751335685} Si15 22 0.0 1
14 {} {0.851290967635 0.53713319347 0.949182739188} Si16 23 0.0 1
14 {} {0.10056893007 0.538804508669 0.825981887863} Si17 24 0.0 1
14 {} {0.850925853079 0.464177780094 0.561306071869} Si18 25 0.0 1
14 {} {0.845293843717 0.228887910077 0.942485949039} Si19 26 0.0 1
14 {} {0.100274531717 0.4654905003 0.690962752395} Si20 27 0.0 1
14 {} {0.0954058811656 0.229962223233 0.815063749203} Si21 28 0.0 1
8 {} {0.362919978315 0.589349871207 0.0465828657723} O5 29 0.0 1
1 {} {0.262520985453 0.593772044338 0.1065719138} H4 30 0.0 1
8 {} {0.116951167024 0.602306511915 0.768081022679} O6 31 0.0 1
1 {} {0.0694301577575 0.627239888172 0.713794719417} H5 32 0.0 1
8 {} {0.334203760889 0.177360269567 0.0410848087619} O7 33 0.0 1
1 {} {0.933245721859 0.17383290735 0.101168716233} H6 34 0.0 1
8 {} {0.0844057022377 0.179272781881 0.714234749812} O8 35 0.0 1
1 {} {0.183860103755 0.175595841648 0.654365197404} H7 36 0.0 1
14 {} {0.348923290347 0.307560462897 0.062996941252} Si22 37 0.0 1
14 {} {0.349668179439 0.384719207944 0.443638150939} Si23 38 0.0 1
14 {} {0.59898204392 0.307702553907 0.192433109512} Si24 39 0.0 1
14 {} {0.59993831216 0.383818215695 0.317834066574} Si25 40 0.0 1
14 {} {0.351598338914 0.538740106733 0.432780978027} Si26 41 0.0 1
14 {} {0.606452089624 0.540423850587 0.311490948472} Si27 42 0.0 1
14 {} {0.352488775447 0.458648466743 0.0679547410968} Si28 43 0.0 1
14 {} {0.345086734917 0.229353999036 0.441867879269} Si29 44 0.0 1
14 {} {0.601103056556 0.460362570369 0.197677282927} Si30 45 0.0 1
14 {} {0.595219404756 0.229209021658 0.314090649937} Si31 46 0.0 1
8 {} {0.861076228886 0.593238645548 0.532812963997} O9 47 0.0 1
1 {} {0.949044431366 0.62136607146 0.52905230158} H8 48 0.0 1
8 {} {0.615989944652 0.590634670734 0.209612759058} O10 49 0.0 1
1 {} {0.514055802892 0.594606881641 0.150376132274} H9 50 0.0 1
8 {} {0.83407856258 0.178341142262 0.541146576031} O11 51 0.0 1
1 {} {0.433303788656 0.174612759599 0.601024601893} H10 52 0.0 1
8 {} {0.584392366743 0.177555887706 0.21587931713} O12 53 0.0 1
1 {} {0.683361466629 0.173990239466 0.155712088833} H11 54 0.0 1
14 {} {0.348598542317 0.307641603745 0.564849922244} Si32 55 0.0 1
14 {} {0.350443820758 0.384282104251 0.939458556599} Si33 56 0.0 1
14 {} {0.598905508277 0.308280922308 0.693253095589} Si34 57 0.0 1
14 {} {0.59977968764 0.386320060244 0.812220701904} Si35 58 0.0 1
14 {} {0.351479412848 0.53682867231 0.951200968335} Si36 59 0.0 1
14 {} {0.599528984394 0.540264754477 0.822617135011} Si37 60 0.0 1
14 {} {0.350715364299 0.463091116891 0.562101272213} Si38 61 0.0 1
14 {} {0.34535393879 0.228899720946 0.942636524859} Si39 62 0.0 1
14 {} {0.600860716002 0.464608984805 0.690969769832} Si40 63 0.0 1
14 {} {0.595261122696 0.229640175905 0.814941256219} Si41 64 0.0 1
8 {} {0.862327788217 0.589929112156 0.0439356722123} O13 65 0.0 1
1 {} {0.762953700066 0.593829719399 0.105097626502} H12 66 0.0 1
8 {} {0.59270356265 0.596222007107 0.742007606199} O14 67 0.0 1
14 {} {0.603375021215 0.659892917853 0.744423733353} Si42 68 0.0 1
8 {} {0.83429196289 0.17736205793 0.0409691656298} O15 69 0.0 1
1 {} {0.433247804901 0.173878754699 0.101204312776} H13 70 0.0 1
8 {} {0.584178594862 0.178802767016 0.714533517148} O16 71 0.0 1
1 {} {0.683523442622 0.175362381624 0.654476945482} H14 72 0.0 1
7 {} {0.460685112692 0.686841953752 0.635686663022} N 73 0.0 1
1 {} {0.442254602522 0.749882334092 0.648949875298} H16 74 0.0 1
9 {} {0.798195369144 0.678086818206 0.720576441129} F4 75 0.0 1
9 {} {0.317404726717 0.680135241364 0.384842756302} F5 76 0.0 1
9 {} {0.546547010612 0.680806279066 0.876680541909} F3 77 0.0 1
9 {} {0.137864965305 0.666075625624 0.570591834455} F1 78 0.0 1
9 {} {0.434349381714 0.784576653515 0.661594675004} F2 79 0.0 1
9 {} {0.566707371478 0.711091854151 0.497514374104} F6 80 0.0 1
@end
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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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@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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Length int 1
Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end