iterations/neb0_image06_iter8.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 {} {0.848918666523 0.307556781674 0.0627970442053} Si1 1 0.0 1
14 {} {0.849477011178 0.385266988933 0.444382010894} Si2 2 0.0 1
14 {} {0.0988066072604 0.307354001222 0.192566322983} Si3 3 0.0 1
14 {} {0.0990986791785 0.38338436649 0.317769587479} Si4 4 0.0 1
14 {} {0.858159224005 0.541834308538 0.436989049884} Si5 5 0.0 1
14 {} {0.102987219331 0.537437733465 0.306265809656} Si6 6 0.0 1
14 {} {0.847588679384 0.458809728177 0.0662282094277} Si7 7 0.0 1
14 {} {0.845275367249 0.229660004818 0.44207146222} Si8 8 0.0 1
14 {} {0.0992201703418 0.458469316655 0.192243229603} Si9 9 0.0 1
14 {} {0.0951238570139 0.228919892506 0.313942454403} Si10 10 0.0 1
8 {} {0.337822968997 0.591782515149 0.526456592385} O1 11 0.0 1
14 {} {0.33908878246 0.656037854527 0.523070484306} Si11 12 0.0 1
8 {} {0.112701340103 0.589693511241 0.210033550492} O2 13 0.0 1
1 {} {0.0125652842305 0.593923919682 0.149989740498} H1 14 0.0 1
8 {} {0.334254403808 0.177938859841 0.540739001208} O3 15 0.0 1
1 {} {0.933291835474 0.175068236045 0.601334604966} H2 16 0.0 1
8 {} {0.0840316665786 0.177211574646 0.215982820447} O4 17 0.0 1
1 {} {0.183017563749 0.173677443933 0.1558362679} H3 18 0.0 1
14 {} {0.849325837186 0.307990588907 0.564867653812} Si12 19 0.0 1
14 {} {0.849303617104 0.384191553625 0.938926857464} Si13 20 0.0 1
14 {} {0.0990705330933 0.308889843497 0.694166735258} Si14 21 0.0 1
14 {} {0.100112952057 0.38732068617 0.812792780207} Si15 22 0.0 1
14 {} {0.85175676974 0.537187423564 0.949517816438} Si16 23 0.0 1
14 {} {0.101281875497 0.540029878402 0.823934320815} Si17 24 0.0 1
14 {} {0.850932871476 0.464228161796 0.561187755531} Si18 25 0.0 1
14 {} {0.845278778774 0.228896677291 0.942533518585} Si19 26 0.0 1
14 {} {0.100399515358 0.465663919409 0.691165381981} Si20 27 0.0 1
14 {} {0.0953978354331 0.229968321452 0.815035059099} Si21 28 0.0 1
8 {} {0.362697742432 0.589388454004 0.0466702115376} O5 29 0.0 1
1 {} {0.262557602441 0.593804998574 0.10668764104} H4 30 0.0 1
8 {} {0.115942511606 0.599472617664 0.771369649549} O6 31 0.0 1
1 {} {0.0693420251292 0.628588884897 0.711851325326} H5 32 0.0 1
8 {} {0.334225195477 0.177378440067 0.0410745677486} O7 33 0.0 1
1 {} {0.933244442784 0.17383776612 0.101175710629} H6 34 0.0 1
8 {} {0.0844291537195 0.179290828791 0.714246358188} O8 35 0.0 1
1 {} {0.183862900898 0.175603643869 0.654357657227} H7 36 0.0 1
14 {} {0.348911093786 0.307567336566 0.0629164674243} Si22 37 0.0 1
14 {} {0.349692142081 0.384705119828 0.44367971349} Si23 38 0.0 1
14 {} {0.598984701952 0.307699579008 0.192493398353} Si24 39 0.0 1
14 {} {0.599933567437 0.383808018139 0.317803800279} Si25 40 0.0 1
14 {} {0.351498010373 0.538750966738 0.433272477183} Si26 41 0.0 1
14 {} {0.606138254023 0.54071994192 0.311836869113} Si27 42 0.0 1
14 {} {0.352437549603 0.458596007393 0.0679014245864} Si28 43 0.0 1
14 {} {0.34507083031 0.229358470765 0.441953551731} Si29 44 0.0 1
14 {} {0.601174669125 0.460480130841 0.197808125196} Si30 45 0.0 1
14 {} {0.595208852889 0.229218569862 0.314022237614} Si31 46 0.0 1
8 {} {0.861907034588 0.593140142828 0.532668894488} O9 47 0.0 1
1 {} {0.949154816847 0.621391690609 0.529869605832} H8 48 0.0 1
8 {} {0.616446599136 0.590514345049 0.208890546119} O10 49 0.0 1
1 {} {0.514178323303 0.594684909024 0.15043254963} H9 50 0.0 1
8 {} {0.834084970135 0.178347499472 0.54114118841} O11 51 0.0 1
1 {} {0.433286192629 0.174611270366 0.601023519295} H10 52 0.0 1
8 {} {0.584404622151 0.177564796087 0.21588578542} O12 53 0.0 1
1 {} {0.683363050614 0.17399480614 0.155710569242} H11 54 0.0 1
14 {} {0.348594351955 0.307631276172 0.564760790691} Si32 55 0.0 1
14 {} {0.350473602479 0.384275728415 0.93940995224} Si33 56 0.0 1
14 {} {0.59888903638 0.308291738485 0.693320568551} Si34 57 0.0 1
14 {} {0.599819299803 0.386322690078 0.812185897574} Si35 58 0.0 1
14 {} {0.351641283372 0.536849399769 0.951615433745} Si36 59 0.0 1
14 {} {0.599587788564 0.540321194963 0.821796185757} Si37 60 0.0 1
14 {} {0.3506760409 0.463104584469 0.561809206516} Si38 61 0.0 1
14 {} {0.345351695721 0.228910803124 0.942680150686} Si39 62 0.0 1
14 {} {0.600837473165 0.464574402869 0.691049962596} Si40 63 0.0 1
14 {} {0.595256171647 0.229651976776 0.814890305849} Si41 64 0.0 1
8 {} {0.862053900383 0.589961490636 0.0440803072254} O13 65 0.0 1
1 {} {0.762974548622 0.593851205692 0.105208973411} H12 66 0.0 1
8 {} {0.593230058663 0.596587442475 0.742014270867} O14 67 0.0 1
14 {} {0.601770923927 0.660227772581 0.743789913491} Si42 68 0.0 1
8 {} {0.834310527062 0.177375348723 0.0409582039937} O15 69 0.0 1
1 {} {0.433255462357 0.173882019548 0.101205164127} H13 70 0.0 1
8 {} {0.584190644582 0.178819924574 0.714546174337} O16 71 0.0 1
1 {} {0.683515459917 0.175370191341 0.654474330824} H14 72 0.0 1
7 {} {0.460139933736 0.687001040361 0.635415000641} N 73 0.0 1
1 {} {0.444589579159 0.747118622307 0.647074781313} H16 74 0.0 1
9 {} {0.796439674921 0.677786225844 0.721135659899} F4 75 0.0 1
9 {} {0.317706488138 0.681221757514 0.386868492286} F5 76 0.0 1
9 {} {0.547246800248 0.680614848774 0.876380716834} F3 77 0.0 1
9 {} {0.14220457858 0.665710720087 0.569281884289} F1 78 0.0 1
9 {} {0.433478606052 0.787111034706 0.662396487559} F2 79 0.0 1
9 {} {0.56134198456 0.710947544772 0.496332548466} 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
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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