iterations/neb0_image06_iter23.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image06
@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 {} {0.848956492483 0.307547404281 0.0629650344108} Si1 1 0.0 1
14 {} {0.849488871733 0.385213157812 0.444496162203} Si2 2 0.0 1
14 {} {0.0988522593518 0.307298320481 0.192476176518} Si3 3 0.0 1
14 {} {0.09883868787 0.383423994686 0.317592621584} Si4 4 0.0 1
14 {} {0.85795155357 0.54182375523 0.437141528601} Si5 5 0.0 1
14 {} {0.102747814812 0.537467700929 0.306455109199} Si6 6 0.0 1
14 {} {0.84737969032 0.458913170955 0.066442912231} Si7 7 0.0 1
14 {} {0.845299585416 0.229658951196 0.442012843927} Si8 8 0.0 1
14 {} {0.0993417084513 0.458490490981 0.191796822326} Si9 9 0.0 1
14 {} {0.0951213656367 0.228898291207 0.314004543595} Si10 10 0.0 1
8 {} {0.356856788558 0.59484306633 0.517581527181} O1 11 0.0 1
14 {} {0.323139917237 0.658174267217 0.522097541851} Si11 12 0.0 1
8 {} {0.111936004893 0.589800092984 0.210799155496} O2 13 0.0 1
1 {} {0.0127543451471 0.593624122027 0.150169216804} H1 14 0.0 1
8 {} {0.334309118223 0.177960880705 0.540722463752} O3 15 0.0 1
1 {} {0.933330231675 0.175105834335 0.601323766457} H2 16 0.0 1
8 {} {0.0839909626311 0.177155977305 0.215985829909} O4 17 0.0 1
1 {} {0.183050495828 0.173704443205 0.15583972807} H3 18 0.0 1
14 {} {0.849358110654 0.307937649932 0.564965288329} Si12 19 0.0 1
14 {} {0.849296470076 0.384272704796 0.939228053327} Si13 20 0.0 1
14 {} {0.0990854378928 0.308791860773 0.694044000839} Si14 21 0.0 1
14 {} {0.0999794074185 0.38705915038 0.812727648526} Si15 22 0.0 1
14 {} {0.849086030324 0.537158312173 0.948755585298} Si16 23 0.0 1
14 {} {0.0997436967352 0.542618430692 0.824739946296} Si17 24 0.0 1
14 {} {0.850819027113 0.464054842635 0.561608406013} Si18 25 0.0 1
14 {} {0.845366827887 0.228885913051 0.942478241245} Si19 26 0.0 1
14 {} {0.0997675748749 0.464976199336 0.690557271912} Si20 27 0.0 1
14 {} {0.0954622391458 0.229953977853 0.814997806795} Si21 28 0.0 1
8 {} {0.363494145291 0.589077631358 0.0463509056272} O5 29 0.0 1
1 {} {0.263064133872 0.593606774355 0.105669506401} H4 30 0.0 1
8 {} {0.128165103001 0.602250680508 0.77089460636} O6 31 0.0 1
1 {} {0.0631169490371 0.624065105874 0.715750529708} H5 32 0.0 1
8 {} {0.334149206273 0.177286479904 0.0410577769788} O7 33 0.0 1
1 {} {0.933270835243 0.173845009825 0.101136062806} H6 34 0.0 1
8 {} {0.0843478814437 0.179200637759 0.714237148214} O8 35 0.0 1
1 {} {0.183870780182 0.175605437572 0.654377623704} H7 36 0.0 1
14 {} {0.348994247152 0.307536130827 0.0630799729859} Si22 37 0.0 1
14 {} {0.349528505874 0.384821967711 0.443624536322} Si23 38 0.0 1
14 {} {0.599018362322 0.307713368693 0.192474727658} Si24 39 0.0 1
14 {} {0.600028697099 0.383750675323 0.318049370232} Si25 40 0.0 1
14 {} {0.3529401999 0.539845684413 0.432719314479} Si26 41 0.0 1
14 {} {0.607147167878 0.539530564794 0.310056902923} Si27 42 0.0 1
14 {} {0.352555849433 0.458854341546 0.0679968189206} Si28 43 0.0 1
14 {} {0.345155384944 0.229380841927 0.441821876143} Si29 44 0.0 1
14 {} {0.601164856028 0.45986236844 0.19663517846} Si30 45 0.0 1
14 {} {0.595277150107 0.229222687677 0.314082317689} Si31 46 0.0 1
8 {} {0.858827877517 0.593182653481 0.53224028731} O9 47 0.0 1
1 {} {0.946805091306 0.620904515391 0.525589526166} H8 48 0.0 1
8 {} {0.613678380713 0.591037055273 0.212016035226} O10 49 0.0 1
1 {} {0.51425709988 0.594201265448 0.150912616137} H9 50 0.0 1
8 {} {0.834097733359 0.178310103964 0.541096979674} O11 51 0.0 1
1 {} {0.433395374012 0.174658354274 0.600997997117} H10 52 0.0 1
8 {} {0.584386084678 0.17753049863 0.215916798714} O12 53 0.0 1
1 {} {0.683373601994 0.174017430331 0.155725310982} H11 54 0.0 1
14 {} {0.348662772125 0.307669932435 0.564872546127} Si32 55 0.0 1
14 {} {0.350300452353 0.384347007038 0.939794920166} Si33 56 0.0 1
14 {} {0.598965379439 0.308263871776 0.693274366831} Si34 57 0.0 1
14 {} {0.599693316993 0.386345774852 0.812141810553} Si35 58 0.0 1
14 {} {0.35058645699 0.536909663229 0.950498215878} Si36 59 0.0 1
14 {} {0.59870211575 0.539692735887 0.825218028074} Si37 60 0.0 1
14 {} {0.35071558165 0.463332052876 0.562945472654} Si38 61 0.0 1
14 {} {0.345384143328 0.228885468497 0.942642991406} Si39 62 0.0 1
14 {} {0.601070666316 0.464738016543 0.69126064185} Si40 63 0.0 1
14 {} {0.595308432748 0.229613682584 0.814916042049} Si41 64 0.0 1
8 {} {0.862441435413 0.589740662376 0.0437587330027} O13 65 0.0 1
1 {} {0.763469590238 0.593758041376 0.104286331451} H12 66 0.0 1
8 {} {0.592548066282 0.595375870066 0.742992488154} O14 67 0.0 1
14 {} {0.605247493753 0.659383830666 0.743094798349} Si42 68 0.0 1
8 {} {0.834257301925 0.177308342371 0.0409406773123} O15 69 0.0 1
1 {} {0.433232123353 0.173902544027 0.101205870862} H13 70 0.0 1
8 {} {0.584177226573 0.178722857196 0.714544499058} O16 71 0.0 1
1 {} {0.683568949195 0.175363945435 0.654480992879} H14 72 0.0 1
7 {} {0.464775758478 0.684947273443 0.629536150226} N 73 0.0 1
1 {} {0.436645806558 0.75010859643 0.651936304431} H16 74 0.0 1
9 {} {0.801339355104 0.67906258141 0.719352038234} F4 75 0.0 1
9 {} {0.315072396888 0.67634437821 0.381784525612} F5 76 0.0 1
9 {} {0.545538557696 0.681166184244 0.875433600222} F3 77 0.0 1
9 {} {0.122149476961 0.668186078372 0.573933871898} F1 78 0.0 1
9 {} {0.433464663749 0.788304005792 0.663891681732} F2 79 0.0 1
9 {} {0.583303741539 0.708849689176 0.506997782445} 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
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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