iterations/neb0_image07_iter19.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image07
@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 {} {0.849110966716 0.307686921382 0.0627475751386} Si1 1 0.0 1
14 {} {0.849714238471 0.385267274381 0.444509353336} Si2 2 0.0 1
14 {} {0.0990284289798 0.30743822432 0.192506069122} Si3 3 0.0 1
14 {} {0.0991242974434 0.383477652903 0.317551299219} Si4 4 0.0 1
14 {} {0.859013840156 0.542274759714 0.437650632492} Si5 5 0.0 1
14 {} {0.102845843606 0.537590830187 0.305993668243} Si6 6 0.0 1
14 {} {0.84730892415 0.459004499403 0.0663705406894} Si7 7 0.0 1
14 {} {0.845464417455 0.229772885596 0.442122401744} Si8 8 0.0 1
14 {} {0.099292777493 0.458565664019 0.192130415867} Si9 9 0.0 1
14 {} {0.0952561877623 0.229020819668 0.313845798538} Si10 10 0.0 1
8 {} {0.348097939685 0.593915113698 0.520959319532} O1 11 0.0 1
14 {} {0.337749037431 0.660159118148 0.520742133999} Si11 12 0.0 1
8 {} {0.112574368815 0.589594199905 0.209874464502} O2 13 0.0 1
1 {} {0.0128941240383 0.59393361515 0.149850955469} H1 14 0.0 1
8 {} {0.33444407288 0.178001736307 0.540587692174} O3 15 0.0 1
1 {} {0.933424291902 0.175169068845 0.601217940234} H2 16 0.0 1
8 {} {0.0841573561687 0.177289168567 0.215975197493} O4 17 0.0 1
1 {} {0.183175327955 0.173781476376 0.155835397639} H3 18 0.0 1
14 {} {0.849643458228 0.308043871876 0.564946296373} Si12 19 0.0 1
14 {} {0.849331553313 0.384410205164 0.939144367863} Si13 20 0.0 1
14 {} {0.0993104978057 0.30910146456 0.694327734951} Si14 21 0.0 1
14 {} {0.100209655056 0.387519422018 0.812785562136} Si15 22 0.0 1
14 {} {0.85083802605 0.537247845526 0.949628704057} Si16 23 0.0 1
14 {} {0.101463438441 0.541710204538 0.823685314183} Si17 24 0.0 1
14 {} {0.850971825224 0.464253100749 0.560847589198} Si18 25 0.0 1
14 {} {0.845498354502 0.229013387288 0.942548822566} Si19 26 0.0 1
14 {} {0.100380627621 0.465521974904 0.690557372137} Si20 27 0.0 1
14 {} {0.095613724505 0.230128238933 0.814959185841} Si21 28 0.0 1
8 {} {0.36323492197 0.589274131951 0.04646326654} O5 29 0.0 1
1 {} {0.262984105933 0.593832823177 0.106387513793} H4 30 0.0 1
8 {} {0.117117505326 0.602066849811 0.775844264128} O6 31 0.0 1
1 {} {0.0796227566132 0.62639021954 0.709647315325} H5 32 0.0 1
8 {} {0.334373349834 0.177484910307 0.0410620456319} O7 33 0.0 1
1 {} {0.933429133471 0.173944604839 0.101112548801} H6 34 0.0 1
8 {} {0.0845585401504 0.179475141552 0.714115605312} O8 35 0.0 1
1 {} {0.184067445501 0.175769677872 0.6542849469} H7 36 0.0 1
14 {} {0.349133118357 0.307696013419 0.0628730316956} Si22 37 0.0 1
14 {} {0.349772324803 0.38474827138 0.443559409169} Si23 38 0.0 1
14 {} {0.599190599709 0.307884936272 0.192453841044} Si24 39 0.0 1
14 {} {0.600274487311 0.383960845043 0.317839594592} Si25 40 0.0 1
14 {} {0.351657480412 0.540105084288 0.433671742017} Si26 41 0.0 1
14 {} {0.606915819858 0.540600891478 0.311329752816} Si27 42 0.0 1
14 {} {0.353082515321 0.458853390346 0.0682271868527} Si28 43 0.0 1
14 {} {0.345230577862 0.229461083717 0.441955737867} Si29 44 0.0 1
14 {} {0.601530327849 0.460586537618 0.198186009445} Si30 45 0.0 1
14 {} {0.59541194854 0.229389668775 0.314009067241} Si31 46 0.0 1
8 {} {0.863887578866 0.592562258864 0.534680285692} O9 47 0.0 1
1 {} {0.949415451526 0.621228757127 0.529425052388} H8 48 0.0 1
8 {} {0.615261568195 0.591021818811 0.210613134404} O10 49 0.0 1
1 {} {0.514595280098 0.59477017795 0.150720536389} H9 50 0.0 1
8 {} {0.8342238876 0.178412411988 0.541000429777} O11 51 0.0 1
1 {} {0.433478992123 0.174672113589 0.600874412808} H10 52 0.0 1
8 {} {0.584572212954 0.177734270393 0.215905985572} O12 53 0.0 1
1 {} {0.683549182855 0.174163355026 0.155739556219} H11 54 0.0 1
14 {} {0.348752231237 0.307725059509 0.564832814381} Si32 55 0.0 1
14 {} {0.350710727874 0.384497664214 0.939694858929} Si33 56 0.0 1
14 {} {0.599138645906 0.308430779233 0.693357726782} Si34 57 0.0 1
14 {} {0.599935658871 0.386521923624 0.812097956684} Si35 58 0.0 1
14 {} {0.352167622718 0.536997627815 0.951683265533} Si36 59 0.0 1
14 {} {0.600057292217 0.540352318655 0.822586570612} Si37 60 0.0 1
14 {} {0.351064305784 0.463277441642 0.561829416358} Si38 61 0.0 1
14 {} {0.345597960809 0.22901997393 0.94268073778} Si39 62 0.0 1
14 {} {0.601122281477 0.464776634853 0.691111125609} Si40 63 0.0 1
14 {} {0.595474276332 0.22976238353 0.814802499801} Si41 64 0.0 1
8 {} {0.862197114047 0.589903333196 0.0436522619625} O13 65 0.0 1
1 {} {0.763337778967 0.593950737858 0.104894845529} H12 66 0.0 1
8 {} {0.594103854498 0.595666482932 0.742775646466} O14 67 0.0 1
14 {} {0.601489063171 0.660220023242 0.744905748212} Si42 68 0.0 1
8 {} {0.834446432861 0.177483366851 0.0409322973822} O15 69 0.0 1
1 {} {0.433421585249 0.17403024539 0.101198102912} H13 70 0.0 1
8 {} {0.584338485249 0.178922737844 0.714474365591} O16 71 0.0 1
1 {} {0.683689053553 0.175480734025 0.65441730705} H14 72 0.0 1
7 {} {0.451910218545 0.686325619442 0.643719337225} N 73 0.0 1
1 {} {0.441474294425 0.749744573674 0.649047368303} H16 74 0.0 1
9 {} {0.797281168354 0.679215120885 0.720161157302} F4 75 0.0 1
9 {} {0.293178986281 0.678747184566 0.382493179835} F5 76 0.0 1
9 {} {0.544545926891 0.680781254311 0.878415132554} F3 77 0.0 1
9 {} {0.133416235276 0.665976551341 0.57664082089} F1 78 0.0 1
9 {} {0.434918258218 0.788025600413 0.661617808425} F2 79 0.0 1
9 {} {0.571764545791 0.69361594364 0.484344895053} 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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@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