iterations/neb0_image01_iter5.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image01
@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 {} {0.847785089021 0.306652086695 0.0634476388744} Si1 1 0.0 1
14 {} {0.848080374935 0.385023674079 0.444651826785} Si2 2 0.0 1
14 {} {0.0975953327197 0.306682457245 0.193235213709} Si3 3 0.0 1
14 {} {0.0980260219113 0.382895318254 0.318113199952} Si4 4 0.0 1
14 {} {0.853643866887 0.5406518392 0.434703646324} Si5 5 0.0 1
14 {} {0.103346564415 0.537077423647 0.308575042274} Si6 6 0.0 1
14 {} {0.849176438128 0.457865520236 0.0651990042708} Si7 7 0.0 1
14 {} {0.844098705707 0.228823824069 0.441971539621} Si8 8 0.0 1
14 {} {0.0990116622833 0.458107818617 0.193077879185} Si9 9 0.0 1
14 {} {0.0941564039661 0.22820202323 0.314293683167} Si10 10 0.0 1
8 {} {0.361034782211 0.592889508167 0.518673837882} O1 11 0.0 1
14 {} {0.350369959963 0.657009365302 0.520031584552} Si11 12 0.0 1
8 {} {0.111636470456 0.589507668394 0.212827595306} O2 13 0.0 1
1 {} {0.0117593128644 0.593090174378 0.152617291596} H1 14 0.0 1
8 {} {0.333233511409 0.177604307743 0.541636490215} O3 15 0.0 1
1 {} {0.932550646673 0.174516792195 0.602063576761} H2 16 0.0 1
8 {} {0.0831344829474 0.176552934025 0.216061753151} O4 17 0.0 1
1 {} {0.182113422919 0.173061800392 0.155880885574} H3 18 0.0 1
14 {} {0.847581416063 0.307303766601 0.564178576158} Si12 19 0.0 1
14 {} {0.849094081317 0.383003352035 0.938932573598} Si13 20 0.0 1
14 {} {0.0976568941 0.307363191077 0.693094083781} Si14 21 0.0 1
14 {} {0.0988804278043 0.385282160862 0.81204691043} Si15 22 0.0 1
14 {} {0.849849110017 0.536548335661 0.949242740218} Si16 23 0.0 1
14 {} {0.0980024607112 0.540425064705 0.822236012873} Si17 24 0.0 1
14 {} {0.84969918006 0.463870564633 0.562950022882} Si18 25 0.0 1
14 {} {0.844093973128 0.228086148968 0.942804961017} Si19 26 0.0 1
14 {} {0.0987439781406 0.463953734234 0.692919573786} Si20 27 0.0 1
14 {} {0.0940725541954 0.228842685564 0.815077150869} Si21 28 0.0 1
8 {} {0.360470940743 0.588595079103 0.0459755822178} O5 29 0.0 1
1 {} {0.261091926758 0.593150038486 0.106210079358} H4 30 0.0 1
8 {} {0.109723220023 0.595409318753 0.743860228285} O6 31 0.0 1
1 {} {0.0178810852026 0.622315912028 0.737980101369} H5 32 0.0 1
8 {} {0.333076904595 0.176418593327 0.0411187154486} O7 33 0.0 1
1 {} {0.932188661636 0.173132967015 0.101497357315} H6 34 0.0 1
8 {} {0.0832983670173 0.177849761733 0.714995358294} O8 35 0.0 1
1 {} {0.182627561826 0.174514187696 0.654891850123} H7 36 0.0 1
14 {} {0.347516085674 0.306604220477 0.0634643161426} Si22 37 0.0 1
14 {} {0.348429900019 0.384763782538 0.444330323107} Si23 38 0.0 1
14 {} {0.597681342785 0.306529743615 0.19297548011} Si24 39 0.0 1
14 {} {0.59846351896 0.38275014968 0.317733974842} Si25 40 0.0 1
14 {} {0.35538675034 0.538826282019 0.433158499517} Si26 41 0.0 1
14 {} {0.605287679539 0.536923933766 0.307266873856} Si27 42 0.0 1
14 {} {0.348575196606 0.457776491579 0.0655800021752} Si28 43 0.0 1
14 {} {0.344308440004 0.228730281181 0.441943377693} Si29 44 0.0 1
14 {} {0.599448997262 0.457888028567 0.192441004593} Si30 45 0.0 1
14 {} {0.594229144803 0.228028169216 0.313982069368} Si31 46 0.0 1
8 {} {0.84245619447 0.595736070388 0.516626046862} O9 47 0.0 1
1 {} {0.939367274119 0.620836764073 0.519073780128} H8 48 0.0 1
8 {} {0.613976274692 0.588598874483 0.209835635572} O10 49 0.0 1
1 {} {0.512451713513 0.592789083412 0.151149351065} H9 50 0.0 1
8 {} {0.833267028579 0.177773261924 0.54186806098} O11 51 0.0 1
1 {} {0.432404885704 0.174345194847 0.601889494573} H10 52 0.0 1
8 {} {0.583334577364 0.176342329686 0.215857525574} O12 53 0.0 1
1 {} {0.6821998599 0.172941168456 0.155529936957} H11 54 0.0 1
14 {} {0.347774303246 0.307169621609 0.564247943124} Si32 55 0.0 1
14 {} {0.348391051417 0.382965892708 0.939079391404} Si33 56 0.0 1
14 {} {0.597707150377 0.307366053074 0.693257056653} Si34 57 0.0 1
14 {} {0.598787726986 0.385162963188 0.812628178849} Si35 58 0.0 1
14 {} {0.347461248343 0.536471283711 0.95008172331} Si36 59 0.0 1
14 {} {0.597121191636 0.538877534819 0.824320459106} Si37 60 0.0 1
14 {} {0.349179574196 0.463210263367 0.563660428022} Si38 61 0.0 1
14 {} {0.343955088111 0.228054111129 0.942858035614} Si39 62 0.0 1
14 {} {0.599586909733 0.463530599768 0.692580638913} Si40 63 0.0 1
14 {} {0.594012418559 0.228849511474 0.815185800077} Si41 64 0.0 1
8 {} {0.862004376309 0.589075894692 0.0443435010223} O13 65 0.0 1
1 {} {0.762051509019 0.593036676657 0.10475580114} H12 66 0.0 1
8 {} {0.591466568396 0.594047746705 0.742817776951} O14 67 0.0 1
14 {} {0.60397930362 0.65817987137 0.740665174793} Si42 68 0.0 1
8 {} {0.833353406535 0.176461469834 0.0411124255287} O15 69 0.0 1
1 {} {0.432117648157 0.172975945058 0.101278216872} H13 70 0.0 1
8 {} {0.583218291708 0.17788951104 0.715039151209} O16 71 0.0 1
1 {} {0.682538737958 0.174608526366 0.654894262547} H14 72 0.0 1
7 {} {0.47069254238 0.685338894304 0.633202734423} N 73 0.0 1
1 {} {0.458559921922 0.727290042171 0.640706840271} H16 74 0.0 1
9 {} {0.807745857266 0.672082227119 0.721112483162} F4 75 0.0 1
9 {} {0.38987880233 0.680408954212 0.386651109552} F5 76 0.0 1
9 {} {0.561981006524 0.681018780791 0.874839801376} F3 77 0.0 1
9 {} {0.145915566491 0.670434415297 0.537441869189} F1 78 0.0 1
9 {} {0.42225712531 0.793077576295 0.667384801476} F2 79 0.0 1
9 {} {0.576734693162 0.796386714938 0.56832640452} 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
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@Columns Bond
AsymmetricBond reference AsymmetricBond
Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
Key int 0
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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