./iterations/neb0_image02_iter31.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image02
@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 {} {0.848106865642 0.306892794835 0.0632308895556} Si1 1 0.0 1
14 {} {0.848397052961 0.38509521163 0.444665250457} Si2 2 0.0 1
14 {} {0.0979907451791 0.306844021399 0.193001898031} Si3 3 0.0 1
14 {} {0.0982216022476 0.383033947092 0.317941761333} Si4 4 0.0 1
14 {} {0.854633424554 0.541014847113 0.435519610814} Si5 5 0.0 1
14 {} {0.103697819707 0.537348290839 0.308428305347} Si6 6 0.0 1
14 {} {0.849073433417 0.458231055472 0.065172254851} Si7 7 0.0 1
14 {} {0.844579960573 0.229082585815 0.442028058349} Si8 8 0.0 1
14 {} {0.0994161262601 0.458288928334 0.192927553279} Si9 9 0.0 1
14 {} {0.0945152649448 0.228388613031 0.314156340691} Si10 10 0.0 1
8 {} {0.361477236229 0.593388244861 0.518800949653} O1 11 0.0 1
14 {} {0.337557185149 0.657077765821 0.524364345253} Si11 12 0.0 1
8 {} {0.11163974619 0.589607506908 0.212266431795} O2 13 0.0 1
1 {} {0.0118334412971 0.593247969014 0.151826105461} H1 14 0.0 1
8 {} {0.333667365646 0.177711180629 0.541362215459} O3 15 0.0 1
1 {} {0.932878094097 0.174663251419 0.601809783935} H2 16 0.0 1
8 {} {0.0834341895181 0.176717204144 0.215997935593} O4 17 0.0 1
1 {} {0.182490859108 0.17324524631 0.155845554539} H3 18 0.0 1
14 {} {0.848352187918 0.307503717715 0.564445832538} Si12 19 0.0 1
14 {} {0.849146605923 0.383340017906 0.938989786455} Si13 20 0.0 1
14 {} {0.0983201611396 0.307773078618 0.693468873038} Si14 21 0.0 1
14 {} {0.0992397635152 0.385795014033 0.812278457269} Si15 22 0.0 1
14 {} {0.848901220612 0.537083294546 0.948615983042} Si16 23 0.0 1
14 {} {0.0989736091352 0.541314821563 0.822968027501} Si17 24 0.0 1
14 {} {0.849944984721 0.463980617397 0.562494377904} Si18 25 0.0 1
14 {} {0.844639277175 0.228322549569 0.94265549522} Si19 26 0.0 1
14 {} {0.0988429360087 0.46464947122 0.69310479027} Si20 27 0.0 1
14 {} {0.0946522504363 0.22914238167 0.815000662154} Si21 28 0.0 1
8 {} {0.361814106579 0.588673797276 0.0462965788736} O5 29 0.0 1
1 {} {0.261759784034 0.593316735918 0.106041504934} H4 30 0.0 1
8 {} {0.122280000179 0.597178696368 0.747414826632} O6 31 0.0 1
1 {} {0.0233177489865 0.622863409888 0.7362408369} H5 32 0.0 1
8 {} {0.333496008373 0.17669557315 0.0410819097547} O7 33 0.0 1
1 {} {0.932633739727 0.173329680091 0.101336198941} H6 34 0.0 1
8 {} {0.0836866033364 0.178220008515 0.714763918332} O8 35 0.0 1
1 {} {0.18309605707 0.174806478252 0.654721257478} H7 36 0.0 1
14 {} {0.347988886462 0.306869774325 0.0632733417297} Si22 37 0.0 1
14 {} {0.348685646587 0.384904517984 0.444271098648} Si23 38 0.0 1
14 {} {0.598054931205 0.306847895547 0.19285965418} Si24 39 0.0 1
14 {} {0.598836681298 0.382976888425 0.317814954318} Si25 40 0.0 1
14 {} {0.3551041734 0.539611291455 0.433581959808} Si26 41 0.0 1
14 {} {0.605412677037 0.537743627243 0.308322451013} Si27 42 0.0 1
14 {} {0.349835707916 0.458132669232 0.0660333548582} Si28 43 0.0 1
14 {} {0.344635615957 0.228925664037 0.441930581673} Si29 44 0.0 1
14 {} {0.600085813524 0.45844394895 0.193582035707} Si30 45 0.0 1
14 {} {0.594611529668 0.228412310502 0.314032516427} Si31 46 0.0 1
8 {} {0.847624036402 0.595081209774 0.521609854382} O9 47 0.0 1
1 {} {0.942547479812 0.62107925994 0.520393014202} H8 48 0.0 1
8 {} {0.613926155203 0.589355709922 0.210820527212} O10 49 0.0 1
1 {} {0.512909524318 0.593311568849 0.151386530069} H9 50 0.0 1
8 {} {0.833566196009 0.177937249454 0.541632922394} O11 51 0.0 1
1 {} {0.432872202787 0.174420986599 0.601601492744} H10 52 0.0 1
8 {} {0.58365573989 0.176724788465 0.215909530101} O12 53 0.0 1
1 {} {0.682636507753 0.173272972957 0.155677141436} H11 54 0.0 1
14 {} {0.348181005833 0.307325868106 0.564417905031} Si32 55 0.0 1
14 {} {0.349010539471 0.383392337105 0.939378899488} Si33 56 0.0 1
14 {} {0.598261155909 0.307659961097 0.693303221238} Si34 57 0.0 1
14 {} {0.599030764337 0.385596792486 0.812395515383} Si35 58 0.0 1
14 {} {0.347922681552 0.536680736093 0.950093384139} Si36 59 0.0 1
14 {} {0.596759708845 0.539377642903 0.824066143432} Si37 60 0.0 1
14 {} {0.349374624419 0.463659251825 0.563246117049} Si38 61 0.0 1
14 {} {0.344554090887 0.228299075179 0.942752216783} Si39 62 0.0 1
14 {} {0.59988669254 0.464100985275 0.692559128531} Si40 63 0.0 1
14 {} {0.594574777128 0.229081533528 0.815040071128} Si41 64 0.0 1
8 {} {0.86209691335 0.589319670976 0.0444568642658} O13 65 0.0 1
1 {} {0.762142671478 0.593515777894 0.10479997028} H12 66 0.0 1
8 {} {0.592504861941 0.594285392313 0.742547049836} O14 67 0.0 1
14 {} {0.602190311729 0.658512317679 0.742295952148} Si42 68 0.0 1
8 {} {0.833680686727 0.176746202961 0.0410542966849} O15 69 0.0 1
1 {} {0.432541511967 0.173249493037 0.10126494125} H13 70 0.0 1
8 {} {0.583573512808 0.17813169367 0.714884489888} O16 71 0.0 1
1 {} {0.682964486863 0.17479669985 0.654787599727} H14 72 0.0 1
7 {} {0.462329512919 0.682859910917 0.636577682296} N 73 0.0 1
1 {} {0.456226653296 0.723897455295 0.639729558074} H16 74 0.0 1
9 {} {0.804580675295 0.673695517302 0.721531918098} F4 75 0.0 1
9 {} {0.377214570952 0.67977146352 0.39010193039} F5 76 0.0 1
9 {} {0.559421357932 0.681021457224 0.876684324844} F3 77 0.0 1
9 {} {0.13223930554 0.669606717139 0.545263490273} F1 78 0.0 1
9 {} {0.434139442831 0.792355675828 0.659373908378} F2 79 0.0 1
9 {} {0.570943172888 0.779574333462 0.545647239406} 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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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