./iterations/neb0_image03_iter66.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image03
@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 {} {0.848453991501 0.307227290353 0.0630503323475} Si1 1 0.0 1
14 {} {0.848830015183 0.385249027369 0.444866194872} Si2 2 0.0 1
14 {} {0.0984330269996 0.307096852235 0.193136462384} Si3 3 0.0 1
14 {} {0.0985807851599 0.383326135107 0.318086609447} Si4 4 0.0 1
14 {} {0.856016145195 0.540996530182 0.436822565832} Si5 5 0.0 1
14 {} {0.103466488469 0.537494190883 0.307535627316} Si6 6 0.0 1
14 {} {0.850450303103 0.458893517679 0.0646339079345} Si7 7 0.0 1
14 {} {0.84520147707 0.229350520738 0.442143075529} Si8 8 0.0 1
14 {} {0.0995395655801 0.458456373714 0.193086712336} Si9 9 0.0 1
14 {} {0.0950938551464 0.22860634166 0.314022920434} Si10 10 0.0 1
8 {} {0.354194885853 0.59304197282 0.522340992061} O1 11 0.0 1
14 {} {0.331993216112 0.657334785352 0.528629193308} Si11 12 0.0 1
8 {} {0.110970582315 0.58975302778 0.211840748713} O2 13 0.0 1
1 {} {0.0112765393198 0.593383940473 0.151315577775} H1 14 0.0 1
8 {} {0.334205054276 0.177993699868 0.541117491316} O3 15 0.0 1
1 {} {0.933257575353 0.17477359009 0.601519915329} H2 16 0.0 1
8 {} {0.0839168525153 0.176900354933 0.216048310973} O4 17 0.0 1
1 {} {0.182835172001 0.173352818819 0.155853884177} H3 18 0.0 1
14 {} {0.848941610902 0.307726110976 0.564627249726} Si12 19 0.0 1
14 {} {0.849425339028 0.38387557142 0.939057695223} Si13 20 0.0 1
14 {} {0.0990351686659 0.308338598779 0.69384223133} Si14 21 0.0 1
14 {} {0.0994386542531 0.386551882231 0.812281255901} Si15 22 0.0 1
14 {} {0.850841194704 0.5377692436 0.949079587257} Si16 23 0.0 1
14 {} {0.101976835287 0.541632727602 0.824574584758} Si17 24 0.0 1
14 {} {0.850047020988 0.463967774993 0.562838719943} Si18 25 0.0 1
14 {} {0.845158584576 0.228532233663 0.942587696475} Si19 26 0.0 1
14 {} {0.0990971023742 0.465324721897 0.69340128667} Si20 27 0.0 1
14 {} {0.0952798746967 0.229472777425 0.814791064418} Si21 28 0.0 1
8 {} {0.362937498021 0.58878288791 0.0474720253408} O5 29 0.0 1
1 {} {0.262333825176 0.593837079095 0.106390723459} H4 30 0.0 1
8 {} {0.126015616397 0.598771891267 0.753883516594} O6 31 0.0 1
1 {} {0.02764251067 0.622298746377 0.735659622208} H5 32 0.0 1
8 {} {0.334049717679 0.176904710542 0.0410350268383} O7 33 0.0 1
1 {} {0.933009887441 0.173445643179 0.101170783704} H6 34 0.0 1
8 {} {0.0842543320282 0.178582511145 0.714555752013} O8 35 0.0 1
1 {} {0.183581467318 0.175033553566 0.654532439357} H7 36 0.0 1
14 {} {0.348331261156 0.307069269434 0.0630389987096} Si22 37 0.0 1
14 {} {0.348845134446 0.38538077542 0.444499372075} Si23 38 0.0 1
14 {} {0.598319443055 0.307210656957 0.193153044585} Si24 39 0.0 1
14 {} {0.599108181227 0.383575512404 0.317896556206} Si25 40 0.0 1
14 {} {0.354026872404 0.540073894577 0.434447627674} Si26 41 0.0 1
14 {} {0.606329534459 0.538364323201 0.308804379735} Si27 42 0.0 1
14 {} {0.350591708939 0.458043879124 0.067105082309} Si28 43 0.0 1
14 {} {0.345148510135 0.229292580402 0.44201063175} Si29 44 0.0 1
14 {} {0.601788270462 0.459016934827 0.193587635868} Si30 45 0.0 1
14 {} {0.595157699607 0.228676620054 0.314051705818} Si31 46 0.0 1
8 {} {0.853738383814 0.593460390801 0.527265796535} O9 47 0.0 1
1 {} {0.93898324507 0.622254536664 0.518594209688} H8 48 0.0 1
8 {} {0.614377569803 0.590134500021 0.211953685281} O10 49 0.0 1
1 {} {0.513158090789 0.594027265866 0.152700851277} H9 50 0.0 1
8 {} {0.834044894651 0.178088501363 0.541343406088} O11 51 0.0 1
1 {} {0.433375390393 0.174521991991 0.601254508731} H10 52 0.0 1
8 {} {0.584205966316 0.177000104668 0.215983548769} O12 53 0.0 1
1 {} {0.683098384614 0.173513547059 0.155728047369} H11 54 0.0 1
14 {} {0.348642695487 0.307780543794 0.564213662317} Si32 55 0.0 1
14 {} {0.349231106315 0.383684822632 0.939389810033} Si33 56 0.0 1
14 {} {0.598598072073 0.307914697322 0.6934576088} Si34 57 0.0 1
14 {} {0.599206113562 0.385800080997 0.812429134313} Si35 58 0.0 1
14 {} {0.350528666505 0.536548817802 0.952169274402} Si36 59 0.0 1
14 {} {0.598379388962 0.539552034582 0.824261143359} Si37 60 0.0 1
14 {} {0.34895281018 0.463848807799 0.563237968002} Si38 61 0.0 1
14 {} {0.345142146612 0.228468132703 0.942683710733} Si39 62 0.0 1
14 {} {0.599474612403 0.464113219092 0.692575330119} Si40 63 0.0 1
14 {} {0.595080865639 0.229274415915 0.814755086094} Si41 64 0.0 1
8 {} {0.861765892679 0.589968874908 0.0448438315492} O13 65 0.0 1
1 {} {0.76161772966 0.594237323639 0.104818266636} H12 66 0.0 1
8 {} {0.593836824946 0.594370486585 0.743493278906} O14 67 0.0 1
14 {} {0.597052296144 0.658946346776 0.743177891239} Si42 68 0.0 1
8 {} {0.834097692253 0.176957478514 0.0409379819912} O15 69 0.0 1
1 {} {0.43297798816 0.173442606376 0.101261093139} H13 70 0.0 1
8 {} {0.584171740038 0.178303275423 0.714757027803} O16 71 0.0 1
1 {} {0.683446527467 0.174911410382 0.654630827671} H14 72 0.0 1
7 {} {0.44934626998 0.683590221557 0.643925453922} N 73 0.0 1
1 {} {0.439044497579 0.725865186441 0.650073701924} H16 74 0.0 1
9 {} {0.797697711395 0.674851002056 0.718498395038} F4 75 0.0 1
9 {} {0.365439385686 0.679781543782 0.392938946147} F5 76 0.0 1
9 {} {0.560153020831 0.679474733988 0.880204504334} F3 77 0.0 1
9 {} {0.124668499493 0.66785823778 0.546787627557} F1 78 0.0 1
9 {} {0.454420818479 0.785824943718 0.639616053702} F2 79 0.0 1
9 {} {0.58065889393 0.765280149812 0.513862889043} 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