./iterations/neb0_image01_iter2.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image01
@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 {} {0.847776927113 0.306651318986 0.0634448995712} Si1 1 0.0 1
14 {} {0.848078383212 0.385022094014 0.444648736438} Si2 2 0.0 1
14 {} {0.0975879735548 0.306681071521 0.193246714366} Si3 3 0.0 1
14 {} {0.098023402555 0.382891128498 0.318112022833} Si4 4 0.0 1
14 {} {0.853616464682 0.540707130964 0.43479431632} Si5 5 0.0 1
14 {} {0.103351662297 0.537088718307 0.308554056612} Si6 6 0.0 1
14 {} {0.849177822997 0.45785796157 0.0651992556197} Si7 7 0.0 1
14 {} {0.844091337969 0.228816392126 0.441982018681} Si8 8 0.0 1
14 {} {0.0990098477985 0.458108415175 0.193078727101} Si9 9 0.0 1
14 {} {0.0941428293382 0.228196399747 0.314287006599} Si10 10 0.0 1
8 {} {0.36079889226 0.592784437027 0.518632634011} O1 11 0.0 1
14 {} {0.351179662327 0.657038391226 0.518827672591} Si11 12 0.0 1
8 {} {0.111627823507 0.589496343694 0.212829236372} O2 13 0.0 1
1 {} {0.01176838846 0.593090407165 0.1526353489} H1 14 0.0 1
8 {} {0.333226456693 0.177608304872 0.541635088217} O3 15 0.0 1
1 {} {0.932546326322 0.174513481903 0.602068142744} H2 16 0.0 1
8 {} {0.0831347241188 0.176558238872 0.216070282035} O4 17 0.0 1
1 {} {0.182106250133 0.173056793927 0.155881378115} H3 18 0.0 1
14 {} {0.847575037332 0.307301426249 0.56416388683} Si12 19 0.0 1
14 {} {0.849102135797 0.38299746718 0.938934300027} Si13 20 0.0 1
14 {} {0.0976449335644 0.307357899463 0.693100430036} Si14 21 0.0 1
14 {} {0.0988749756114 0.385276525995 0.812042466496} Si15 22 0.0 1
14 {} {0.849850975634 0.536559826259 0.949329460499} Si16 23 0.0 1
14 {} {0.0981026711046 0.540489326364 0.82199069953} Si17 24 0.0 1
14 {} {0.849697654631 0.463872477037 0.562960252828} Si18 25 0.0 1
14 {} {0.844091264417 0.228080194357 0.942816037267} Si19 26 0.0 1
14 {} {0.0987398886661 0.463945137871 0.692932065176} Si20 27 0.0 1
14 {} {0.0940646650381 0.228833713532 0.815072168779} Si21 28 0.0 1
8 {} {0.360445046599 0.588577629638 0.0459352444175} O5 29 0.0 1
1 {} {0.261083135693 0.593153997015 0.106224521857} H4 30 0.0 1
8 {} {0.106622515242 0.596130889444 0.743842625653} O6 31 0.0 1
1 {} {0.0206900580041 0.621504685073 0.738118606913} H5 32 0.0 1
8 {} {0.333072518015 0.17642122568 0.0411147255331} O7 33 0.0 1
1 {} {0.932180843592 0.173128817307 0.101501346753} H6 34 0.0 1
8 {} {0.0832925527127 0.177851210335 0.715001996571} O8 35 0.0 1
1 {} {0.182621939601 0.174509013727 0.654893459073} H7 36 0.0 1
14 {} {0.347507108034 0.306601556201 0.0634581786527} Si22 37 0.0 1
14 {} {0.348430202092 0.384762425733 0.444330764331} Si23 38 0.0 1
14 {} {0.597682796455 0.30652535143 0.192982094082} Si24 39 0.0 1
14 {} {0.598464358669 0.382746723278 0.317734117787} Si25 40 0.0 1
14 {} {0.355424327742 0.538903570452 0.433301311281} Si26 41 0.0 1
14 {} {0.605270171777 0.536952894409 0.307231377244} Si27 42 0.0 1
14 {} {0.348572909392 0.457771294499 0.0655762650827} Si28 43 0.0 1
14 {} {0.344305440349 0.228723502057 0.441956975053} Si29 44 0.0 1
14 {} {0.599442814193 0.457878121591 0.192410922121} Si30 45 0.0 1
14 {} {0.594222633216 0.22801943349 0.313969053631} Si31 46 0.0 1
8 {} {0.842544366587 0.595706355605 0.516485050066} O9 47 0.0 1
1 {} {0.939193187379 0.620806172856 0.519065170293} H8 48 0.0 1
8 {} {0.613984999962 0.588560821479 0.209813314998} O10 49 0.0 1
1 {} {0.512467917702 0.592786275868 0.151171674982} H9 50 0.0 1
8 {} {0.833263772995 0.177777564167 0.541867310211} O11 51 0.0 1
1 {} {0.432395226498 0.1743422969 0.601893226137} H10 52 0.0 1
8 {} {0.583334295356 0.17634398415 0.215862618413} O12 53 0.0 1
1 {} {0.682191301743 0.172935138461 0.155526328369} H11 54 0.0 1
14 {} {0.347771526932 0.307166714953 0.564236918527} Si32 55 0.0 1
14 {} {0.348379408212 0.382959282062 0.939075897106} Si33 56 0.0 1
14 {} {0.597697821259 0.30736333901 0.693265374801} Si34 57 0.0 1
14 {} {0.598789862111 0.385160337438 0.812626436558} Si35 58 0.0 1
14 {} {0.347473141415 0.536474726448 0.950174192909} Si36 59 0.0 1
14 {} {0.597111762092 0.538886369269 0.824233920893} Si37 60 0.0 1
14 {} {0.349167906759 0.463215781151 0.563655818258} Si38 61 0.0 1
14 {} {0.343953363309 0.228049262079 0.942867150972} Si39 62 0.0 1
14 {} {0.599588734871 0.46352620762 0.692587789675} Si40 63 0.0 1
14 {} {0.593999748649 0.228842399294 0.815182484206} Si41 64 0.0 1
8 {} {0.862005303387 0.589057340118 0.044306586959} O13 65 0.0 1
1 {} {0.762028044355 0.59303602967 0.104778701312} H12 66 0.0 1
8 {} {0.59147937393 0.594009874191 0.742864063869} O14 67 0.0 1
14 {} {0.604033629303 0.658183914868 0.740746198132} Si42 68 0.0 1
8 {} {0.833351560095 0.17646329646 0.0411081917112} O15 69 0.0 1
1 {} {0.432112332186 0.172971025956 0.101278253923} H13 70 0.0 1
8 {} {0.583214611036 0.177893975033 0.715046121025} O16 71 0.0 1
1 {} {0.682531902536 0.174604439424 0.65489376438} H14 72 0.0 1
7 {} {0.470760630747 0.684735719327 0.633148501226} N 73 0.0 1
1 {} {0.458490992285 0.728067970632 0.640851656224} H16 74 0.0 1
9 {} {0.807728467184 0.672053796653 0.721105038065} F4 75 0.0 1
9 {} {0.389537193885 0.680302307527 0.387511726391} F5 76 0.0 1
9 {} {0.562041677044 0.681006767782 0.874789305343} F3 77 0.0 1
9 {} {0.146171565629 0.670443480202 0.537379366053} F1 78 0.0 1
9 {} {0.422956486992 0.793083740769 0.666931655897} F2 79 0.0 1
9 {} {0.575969816805 0.796574237403 0.569068631484} 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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@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
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@data
@end