iterations/neb0_image05_iter9.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image05
@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 {} {0.848677886409 0.307362643658 0.0629160301731} Si1 1 0.0 1
14 {} {0.849181500677 0.385218667002 0.444472295035} Si2 2 0.0 1
14 {} {0.0985594136124 0.307205836728 0.19271905111} Si3 3 0.0 1
14 {} {0.0988637230067 0.38328492416 0.317801121815} Si4 4 0.0 1
14 {} {0.857280044989 0.541470288355 0.436269720982} Si5 5 0.0 1
14 {} {0.103045522136 0.537367071263 0.306755318569} Si6 6 0.0 1
14 {} {0.847839841135 0.458631908369 0.0659940166478} Si7 7 0.0 1
14 {} {0.845033468671 0.22947567027 0.44207613325} Si8 8 0.0 1
14 {} {0.0991879217488 0.458396734247 0.192420642789} Si9 9 0.0 1
14 {} {0.0949271954357 0.228749842814 0.313980196864} Si10 10 0.0 1
8 {} {0.343812009064 0.592120995059 0.524725126711} O1 11 0.0 1
14 {} {0.337776682866 0.656401734652 0.523839068379} Si11 12 0.0 1
8 {} {0.112489566874 0.589641204359 0.210667197594} O2 13 0.0 1
1 {} {0.0123871094639 0.593754886006 0.150533114307} H1 14 0.0 1
8 {} {0.334053038716 0.177893236921 0.540914546128} O3 15 0.0 1
1 {} {0.93313773344 0.174943442277 0.601477901378} H2 16 0.0 1
8 {} {0.0838458404717 0.177093287686 0.216000678296} O4 17 0.0 1
1 {} {0.182829957835 0.173540182385 0.155848745003} H3 18 0.0 1
14 {} {0.848972456812 0.307852294058 0.564703840618} Si12 19 0.0 1
14 {} {0.849257141561 0.383948614784 0.938975505552} Si13 20 0.0 1
14 {} {0.0987708767478 0.308573924796 0.69399440807} Si14 21 0.0 1
14 {} {0.0998443481681 0.386895074307 0.812601776106} Si15 22 0.0 1
14 {} {0.851270514085 0.537033022223 0.949456151454} Si16 23 0.0 1
14 {} {0.0998539666982 0.538810009917 0.825416077176} Si17 24 0.0 1
14 {} {0.850684028121 0.464132347236 0.561547503459} Si18 25 0.0 1
14 {} {0.845052756229 0.228711613338 0.942613448134} Si19 26 0.0 1
14 {} {0.0999871718153 0.465256239389 0.691538215237} Si20 27 0.0 1
14 {} {0.0951421879927 0.229714246698 0.815003758184} Si21 28 0.0 1
8 {} {0.362299864636 0.589206726789 0.0465077269628} O5 29 0.0 1
1 {} {0.262250273703 0.593673262522 0.106559589488} H4 30 0.0 1
8 {} {0.118828995771 0.599346009405 0.764042427636} O6 31 0.0 1
1 {} {0.0554313063654 0.628039055314 0.717226439911} H5 32 0.0 1
8 {} {0.333991972636 0.17719908292 0.0410752851733} O7 33 0.0 1
1 {} {0.93302342646 0.173681068803 0.101230060781} H6 34 0.0 1
8 {} {0.0841989207402 0.179007514353 0.714404972477} O8 35 0.0 1
1 {} {0.183602957276 0.175366638711 0.654473868562} H7 36 0.0 1
14 {} {0.348619879592 0.30736061728 0.063020440266} Si22 37 0.0 1
14 {} {0.349450667695 0.384722385348 0.443829224208} Si23 38 0.0 1
14 {} {0.59871686327 0.30745762637 0.192633313136} Si24 39 0.0 1
14 {} {0.599634879756 0.383598414005 0.317767320068} Si25 40 0.0 1
14 {} {0.352300654426 0.538645961804 0.432969734279} Si26 41 0.0 1
14 {} {0.606045844813 0.539835742406 0.310821757818} Si27 42 0.0 1
14 {} {0.351682016997 0.458446881365 0.0674048402698} Si28 43 0.0 1
14 {} {0.34492958477 0.229210808036 0.441952432895} Si29 44 0.0 1
14 {} {0.600804248886 0.459926238655 0.196711067441} Si30 45 0.0 1
14 {} {0.595016375284 0.228961097469 0.313997442525} Si31 46 0.0 1
8 {} {0.857527084772 0.593774184084 0.529649967106} O9 47 0.0 1
1 {} {0.947312085109 0.621354077256 0.527349561991} H8 48 0.0 1
8 {} {0.615831490274 0.590158469416 0.209274542253} O10 49 0.0 1
1 {} {0.513777818433 0.594295095826 0.150548433871} H9 50 0.0 1
8 {} {0.833920942279 0.178250854786 0.541282499836} O11 51 0.0 1
1 {} {0.433106863902 0.174545536206 0.601193680058} H10 52 0.0 1
8 {} {0.584181578543 0.177332726024 0.215888347491} O12 53 0.0 1
1 {} {0.683118640317 0.173767216779 0.155680666913} H11 54 0.0 1
14 {} {0.348421358623 0.30754114225 0.564640186575} Si32 55 0.0 1
14 {} {0.350052656451 0.384010626541 0.939378615869} Si33 56 0.0 1
14 {} {0.598662518859 0.308101190132 0.693322004568} Si34 57 0.0 1
14 {} {0.599598558913 0.386071430839 0.812240171896} Si35 58 0.0 1
14 {} {0.350720658932 0.536750299918 0.95128033399} Si36 59 0.0 1
14 {} {0.598932185306 0.540014290946 0.822480745451} Si37 60 0.0 1
14 {} {0.350369761354 0.46311566415 0.56222302149} Si38 61 0.0 1
14 {} {0.345069716656 0.228714712215 0.942729554057} Si39 62 0.0 1
14 {} {0.600593642953 0.464370085548 0.691390662065} Si40 63 0.0 1
14 {} {0.595002391021 0.229468575141 0.814917958385} Si41 64 0.0 1
8 {} {0.862093545103 0.589757088414 0.0440975419071} O13 65 0.0 1
1 {} {0.762791146961 0.59369652509 0.105079503231} H12 66 0.0 1
8 {} {0.592639318397 0.596068085656 0.742058890202} O14 67 0.0 1
14 {} {0.603137666116 0.659968267151 0.743355726362} Si42 68 0.0 1
8 {} {0.834111571857 0.177206990531 0.0409845109956} O15 69 0.0 1
1 {} {0.433014269136 0.173684701218 0.101211918384} H13 70 0.0 1
8 {} {0.583992248093 0.178646030768 0.714649036882} O16 71 0.0 1
1 {} {0.683313600353 0.175200272922 0.654566244506} H14 72 0.0 1
7 {} {0.463878915949 0.686863200357 0.633543079404} N 73 0.0 1
1 {} {0.445379461222 0.744773256039 0.646897151548} H16 74 0.0 1
9 {} {0.799349236126 0.676610764566 0.721036207002} F4 75 0.0 1
9 {} {0.336323386132 0.681011895891 0.385903990121} F5 76 0.0 1
9 {} {0.550087302099 0.680672895786 0.876069497375} F3 77 0.0 1
9 {} {0.14126551045 0.666683933025 0.563210145385} F1 78 0.0 1
9 {} {0.431129732882 0.786699693606 0.664048501712} F2 79 0.0 1
9 {} {0.564743179486 0.728089456868 0.510178895982} 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
{a b c A B G} {0 0 0} {7.6631 25.3262 10.83726 90 90 90} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{7.6631 0 0} {0 25.3262 0} {0 0 10.83726}} {{0.130495491381 0 0} {0 0.0394848022996 0} {0 0 0.0922742464424}}
@end
@Columns AsymmetricBond
Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key int 0
Order int 0
@end
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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
@data
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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