iterations/neb0_image09_iter10.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image09
@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 {} {0.849587724539 0.308095115051 0.0622895705345} Si1 1 0.0 1
14 {} {0.850291221035 0.385398908507 0.444215110886} Si2 2 0.0 1
14 {} {0.0995246054291 0.307751446352 0.192302762296} Si3 3 0.0 1
14 {} {0.099792032298 0.383671207968 0.317596082358} Si4 4 0.0 1
14 {} {0.860712023909 0.54316095354 0.439627994126} Si5 5 0.0 1
14 {} {0.10297445269 0.537724343138 0.304528011481} Si6 6 0.0 1
14 {} {0.84675655885 0.459292195519 0.0667844565532} Si7 7 0.0 1
14 {} {0.845985599161 0.230154416189 0.442250376285} Si8 8 0.0 1
14 {} {0.0992803784509 0.458699961855 0.191859844407} Si9 9 0.0 1
14 {} {0.0956980514156 0.229351554937 0.313597929065} Si10 10 0.0 1
8 {} {0.320286846147 0.589534409511 0.530381753469} O1 11 0.0 1
14 {} {0.344750059343 0.656255738805 0.520283405117} Si11 12 0.0 1
8 {} {0.113228464505 0.589658372316 0.208246623684} O2 13 0.0 1
1 {} {0.0131762206 0.594466716881 0.148566048751} H1 14 0.0 1
8 {} {0.334855114072 0.178107648654 0.540202088898} O3 15 0.0 1
1 {} {0.933727997044 0.175398082944 0.600905302179} H2 16 0.0 1
8 {} {0.0845812397055 0.177586755726 0.21593901651} O4 17 0.0 1
1 {} {0.183553222287 0.174041441704 0.155811866786} H3 18 0.0 1
14 {} {0.850350488935 0.308392233615 0.565141951521} Si12 19 0.0 1
14 {} {0.849392726506 0.384874930934 0.938934270356} Si13 20 0.0 1
14 {} {0.0998965169453 0.309801858787 0.694892971547} Si14 21 0.0 1
14 {} {0.100837355592 0.388513688118 0.813238427283} Si15 22 0.0 1
14 {} {0.852883215608 0.537739577826 0.950788952857} Si16 23 0.0 1
14 {} {0.104433768889 0.542543164552 0.82084073026} Si17 24 0.0 1
14 {} {0.851561218956 0.464512409034 0.56000784197} Si18 25 0.0 1
14 {} {0.845977701449 0.229393145684 0.942472283718} Si19 26 0.0 1
14 {} {0.101483581372 0.466706439075 0.690200035054} Si20 27 0.0 1
14 {} {0.0961576900049 0.230642625326 0.814930400488} Si21 28 0.0 1
8 {} {0.363695910845 0.58968720305 0.0467362195432} O5 29 0.0 1
1 {} {0.263426026057 0.59424170936 0.107153150703} H4 30 0.0 1
8 {} {0.109417674256 0.603858278442 0.781176962483} O6 31 0.0 1
1 {} {0.108347438497 0.627445085557 0.705736846093} H5 32 0.0 1
8 {} {0.334920120458 0.1779355292 0.0410468531481} O7 33 0.0 1
1 {} {0.933873641221 0.174254670184 0.10099004696} H6 34 0.0 1
8 {} {0.0851106869742 0.180136345087 0.713807027638} O8 35 0.0 1
1 {} {0.184602426097 0.176251044458 0.654042419875} H7 36 0.0 1
14 {} {0.349708812253 0.308135215948 0.0624584479023} Si22 37 0.0 1
14 {} {0.35041497011 0.384649351919 0.443345418364} Si23 38 0.0 1
14 {} {0.599738943051 0.308372940701 0.192332760535} Si24 39 0.0 1
14 {} {0.600821956546 0.384406284785 0.31784445364} Si25 40 0.0 1
14 {} {0.34886081754 0.539832859816 0.435591152039} Si26 41 0.0 1
14 {} {0.606487380123 0.543323501053 0.314224148967} Si27 42 0.0 1
14 {} {0.354665569381 0.459019911573 0.0692589253095} Si28 43 0.0 1
14 {} {0.345496542275 0.229744261527 0.442139449862} Si29 44 0.0 1
14 {} {0.602305091073 0.462065545067 0.200992143833} Si30 45 0.0 1
14 {} {0.595803248442 0.229927054124 0.313894023848} Si31 46 0.0 1
8 {} {0.874586604543 0.591083014125 0.541095110667} O9 47 0.0 1
1 {} {0.954349672445 0.621609671903 0.536770908027} H8 48 0.0 1
8 {} {0.618067488252 0.591367570126 0.208009351616} O10 49 0.0 1
1 {} {0.515450431713 0.595876727126 0.150289396642} H9 50 0.0 1
8 {} {0.834583821867 0.178669840019 0.540703330882} O11 51 0.0 1
1 {} {0.433801169332 0.174772419686 0.600508383705} H10 52 0.0 1
8 {} {0.58506198224 0.178268811589 0.215905953947} O12 53 0.0 1
1 {} {0.684049063309 0.174618151228 0.155811259126} H11 54 0.0 1
14 {} {0.349070385324 0.307881974719 0.564881595103} Si32 55 0.0 1
14 {} {0.351702751772 0.385028237732 0.939594999441} Si33 56 0.0 1
14 {} {0.599560651247 0.308843638013 0.693499715558} Si34 57 0.0 1
14 {} {0.600455760777 0.387023365466 0.811860490441} Si35 58 0.0 1
14 {} {0.35453466373 0.537223973896 0.953683535812} Si36 59 0.0 1
14 {} {0.601155061198 0.541735836012 0.818439824213} Si37 60 0.0 1
14 {} {0.35160529052 0.463076201049 0.560406710918} Si38 61 0.0 1
14 {} {0.346207945152 0.229425870247 0.942658376556} Si39 62 0.0 1
14 {} {0.601601414431 0.465122507158 0.690367102817} Si40 63 0.0 1
14 {} {0.595993415075 0.230139840077 0.814614976058} Si41 64 0.0 1
8 {} {0.861989172384 0.59032997186 0.0435582560455} O13 65 0.0 1
1 {} {0.763322446908 0.594369254284 0.105734870177} H12 66 0.0 1
8 {} {0.595549607087 0.597211901072 0.742723749712} O14 67 0.0 1
14 {} {0.59325647187 0.662641683645 0.741855623781} Si42 68 0.0 1
8 {} {0.834902935086 0.17790589065 0.0408661939808} O15 69 0.0 1
1 {} {0.433931097639 0.17441956457 0.101165724077} H13 70 0.0 1
8 {} {0.584776416578 0.17935985853 0.714257280395} O16 71 0.0 1
1 {} {0.684089156278 0.175822673433 0.654228857835} H14 72 0.0 1
7 {} {0.45316981079 0.688115641199 0.638296136958} N 73 0.0 1
1 {} {0.441604598986 0.752982423519 0.646822984055} H16 74 0.0 1
9 {} {0.789832872779 0.680887781996 0.721799168715} F4 75 0.0 1
9 {} {0.270618578106 0.682781857603 0.394170601755} F5 76 0.0 1
9 {} {0.539688653393 0.680231830783 0.878046436165} F3 77 0.0 1
9 {} {0.140512142386 0.662832994885 0.587467342891} F1 78 0.0 1
9 {} {0.436810410545 0.789633215265 0.661903366153} F2 79 0.0 1
9 {} {0.550717409059 0.658383981988 0.452647164143} 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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@Columns Bond
AsymmetricBond reference AsymmetricBond
Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
Key int 0
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@data
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Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
IeqJ int 1
IgtJ int 0
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Name string {{}}
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Type string atom
UseColor int 0
@end
@data
@end