./iterations/neb0_image04_iter38.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 {} {0.848310211647 0.307113020176 0.0629652996831} Si1 1 0.0 1
14 {} {0.848742066477 0.38511618201 0.444585313105} Si2 2 0.0 1
14 {} {0.0982734353548 0.307001826277 0.192988473648} Si3 3 0.0 1
14 {} {0.0984812656082 0.38313403433 0.317904218688} Si4 4 0.0 1
14 {} {0.855490715435 0.5412618323 0.436828883777} Si5 5 0.0 1
14 {} {0.104069098564 0.537495403551 0.307522888436} Si6 6 0.0 1
14 {} {0.84914155079 0.458413448423 0.065108415991} Si7 7 0.0 1
14 {} {0.844952396957 0.229296349789 0.442203296998} Si8 8 0.0 1
14 {} {0.0995085814959 0.458354683235 0.192972414831} Si9 9 0.0 1
14 {} {0.0948293515088 0.228547046271 0.3139028208} Si10 10 0.0 1
8 {} {0.357144887182 0.594056191427 0.519002365204} O1 11 0.0 1
14 {} {0.334570119924 0.658596050484 0.525121033922} Si11 12 0.0 1
8 {} {0.111589806009 0.589528017174 0.211529755533} O2 13 0.0 1
1 {} {0.0119703908432 0.593546274829 0.151242124642} H1 14 0.0 1
8 {} {0.333916395997 0.177858527144 0.541206953156} O3 15 0.0 1
1 {} {0.933059742653 0.17472564146 0.601577151609} H2 16 0.0 1
8 {} {0.083625832021 0.176920757782 0.215921004736} O4 17 0.0 1
1 {} {0.182678362279 0.17330639399 0.155868762291} H3 18 0.0 1
14 {} {0.848718261105 0.307667469958 0.564515651033} Si12 19 0.0 1
14 {} {0.849050837651 0.383562847321 0.938966018392} Si13 20 0.0 1
14 {} {0.0986766436454 0.308091216368 0.693804971454} Si14 21 0.0 1
14 {} {0.0994229860168 0.386253883654 0.812570653062} Si15 22 0.0 1
14 {} {0.849228881298 0.537414128833 0.948834488468} Si16 23 0.0 1
14 {} {0.0999851562797 0.541528455532 0.823166395475} Si17 24 0.0 1
14 {} {0.85002315241 0.464016354473 0.562038644977} Si18 25 0.0 1
14 {} {0.844974784656 0.228497472158 0.942743633088} Si19 26 0.0 1
14 {} {0.0990736409676 0.465338951982 0.693448322066} Si20 27 0.0 1
14 {} {0.0950326972403 0.229349231831 0.814845498334} Si21 28 0.0 1
8 {} {0.362411379007 0.588626196979 0.0466797127118} O5 29 0.0 1
1 {} {0.262470458009 0.593682866682 0.106025351205} H4 30 0.0 1
8 {} {0.129617412606 0.599306225572 0.753135838403} O6 31 0.0 1
1 {} {0.03255177342 0.622842947322 0.732563062516} H5 32 0.0 1
8 {} {0.333731921255 0.176962710787 0.0411237003413} O7 33 0.0 1
1 {} {0.932861073659 0.173407449145 0.101203296013} H6 34 0.0 1
8 {} {0.0839299754044 0.178589166587 0.714467233234} O8 35 0.0 1
1 {} {0.183390026322 0.174971681603 0.654588605028} H7 36 0.0 1
14 {} {0.348338052022 0.307084052623 0.0630067881933} Si22 37 0.0 1
14 {} {0.348903289695 0.385090391441 0.444230683206} Si23 38 0.0 1
14 {} {0.598353997814 0.30708588946 0.192917483354} Si24 39 0.0 1
14 {} {0.599133112042 0.383117710708 0.317955364086} Si25 40 0.0 1
14 {} {0.354624628429 0.540572801043 0.434955154255} Si26 41 0.0 1
14 {} {0.605476635016 0.538402774441 0.308602505675} Si27 42 0.0 1
14 {} {0.350356674847 0.45828337489 0.0663548315448} Si28 43 0.0 1
14 {} {0.34494498707 0.229066318866 0.44204196772} Si29 44 0.0 1
14 {} {0.600497523151 0.458802982896 0.194487809018} Si30 45 0.0 1
14 {} {0.594977001941 0.228666442547 0.313871122864} Si31 46 0.0 1
8 {} {0.853073211741 0.594059414786 0.52594003327} O9 47 0.0 1
1 {} {0.942469319987 0.621775656413 0.520950361062} H8 48 0.0 1
8 {} {0.614186692468 0.589769737452 0.211089701028} O10 49 0.0 1
1 {} {0.513312204567 0.59388738951 0.151777054318} H9 50 0.0 1
8 {} {0.833769429585 0.178140420395 0.541490717961} O11 51 0.0 1
1 {} {0.433105249756 0.174406763049 0.601340226367} H10 52 0.0 1
8 {} {0.583932676666 0.177057221037 0.21585085942} O12 53 0.0 1
1 {} {0.682898441459 0.173441814614 0.155720646979} H11 54 0.0 1
14 {} {0.348433209903 0.307512108865 0.564331010016} Si32 55 0.0 1
14 {} {0.349492244027 0.383679578846 0.939485624925} Si33 56 0.0 1
14 {} {0.598513312741 0.307876998198 0.693515924211} Si34 57 0.0 1
14 {} {0.599186582719 0.385852028613 0.812314429951} Si35 58 0.0 1
14 {} {0.348153367756 0.536765187852 0.951001588938} Si36 59 0.0 1
14 {} {0.596296025283 0.54050925136 0.822314981741} Si37 60 0.0 1
14 {} {0.349405318255 0.464082202894 0.562532911036} Si38 61 0.0 1
14 {} {0.34497642153 0.228463964269 0.942822399286} Si39 62 0.0 1
14 {} {0.59993014078 0.46441251753 0.692645105929} Si40 63 0.0 1
14 {} {0.594946447106 0.229231402651 0.814794059136} Si41 64 0.0 1
8 {} {0.861750530539 0.589386012654 0.0447336864361} O13 65 0.0 1
1 {} {0.762144958034 0.594052113826 0.104996482305} H12 66 0.0 1
8 {} {0.594613993172 0.595436782497 0.743694266692} O14 67 0.0 1
14 {} {0.601893976678 0.660161897996 0.740238231462} Si42 68 0.0 1
8 {} {0.83388402748 0.177007060669 0.0410620443938} O15 69 0.0 1
1 {} {0.432776504447 0.173383038009 0.10119536187} H13 70 0.0 1
8 {} {0.583806881619 0.178374367899 0.714678031345} O16 71 0.0 1
1 {} {0.683195201638 0.174881145832 0.65468727302} H14 72 0.0 1
7 {} {0.464617088387 0.684152230257 0.633168376309} N 73 0.0 1
1 {} {0.437305943607 0.745199057894 0.653747641979} H16 74 0.0 1
9 {} {0.803278074244 0.674723510408 0.720923816046} F4 75 0.0 1
9 {} {0.36189598818 0.678465240404 0.387500130976} F5 76 0.0 1
9 {} {0.556423201969 0.680226524268 0.87599693819} F3 77 0.0 1
9 {} {0.129099348531 0.668569550316 0.552673806483} F1 78 0.0 1
9 {} {0.417650287201 0.782069156032 0.675681066348} F2 79 0.0 1
9 {} {0.594515214676 0.746869283728 0.507760576252} 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
@end
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@Columns Subset
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