iterations/neb0_image09_iter36.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 {} {0.849551748036 0.308006057852 0.0624921519525} Si1 1 0.0 1
14 {} {0.850200357131 0.38533163262 0.444314545817} Si2 2 0.0 1
14 {} {0.0995088379016 0.307675224658 0.192486759255} Si3 3 0.0 1
14 {} {0.0996045733925 0.383631139855 0.317691787614} Si4 4 0.0 1
14 {} {0.859985281948 0.542878253033 0.439744819299} Si5 5 0.0 1
14 {} {0.103597204938 0.537815402815 0.304962171584} Si6 6 0.0 1
14 {} {0.847437463588 0.45908716524 0.0665948092232} Si7 7 0.0 1
14 {} {0.845911671008 0.23003438243 0.442231103888} Si8 8 0.0 1
14 {} {0.0993871912383 0.458698507449 0.192346770772} Si9 9 0.0 1
14 {} {0.0956612499913 0.229238458892 0.313627299178} Si10 10 0.0 1
8 {} {0.335590674724 0.592552736083 0.523022709123} O1 11 0.0 1
14 {} {0.350328389949 0.659224824814 0.518000021216} Si11 12 0.0 1
8 {} {0.113128746616 0.589486515444 0.208412735235} O2 13 0.0 1
1 {} {0.0129596600506 0.594382242243 0.148998543522} H1 14 0.0 1
8 {} {0.334858805073 0.178111005501 0.540298224986} O3 15 0.0 1
1 {} {0.93374368054 0.175337788672 0.600977697375} H2 16 0.0 1
8 {} {0.0845636069334 0.177496050644 0.215911908145} O4 17 0.0 1
1 {} {0.183568309379 0.173940314821 0.155799022509} H3 18 0.0 1
14 {} {0.850160793887 0.308268509802 0.565123487764} Si12 19 0.0 1
14 {} {0.849428699429 0.384713148664 0.938957331211} Si13 20 0.0 1
14 {} {0.0998345028338 0.309631277812 0.694723268109} Si14 21 0.0 1
14 {} {0.100582207489 0.388273447837 0.813176559222} Si15 22 0.0 1
14 {} {0.852498848393 0.537558664771 0.951016303248} Si16 23 0.0 1
14 {} {0.10372207671 0.54301784005 0.82076762146} Si17 24 0.0 1
14 {} {0.851224950407 0.464434834372 0.560046542623} Si18 25 0.0 1
14 {} {0.845955876337 0.229322229389 0.942554520822} Si19 26 0.0 1
14 {} {0.101284333153 0.466625815677 0.690277039351} Si20 27 0.0 1
14 {} {0.0961523400561 0.230526900579 0.814912013639} Si21 28 0.0 1
8 {} {0.363864086525 0.589484440474 0.0467372780917} O5 29 0.0 1
1 {} {0.26354132522 0.594153977899 0.106875535113} H4 30 0.0 1
8 {} {0.10930213799 0.604504704199 0.781013949629} O6 31 0.0 1
1 {} {0.108662420859 0.62620861351 0.704104911265} H5 32 0.0 1
8 {} {0.334858348679 0.177820668879 0.0410594899197} O7 33 0.0 1
1 {} {0.93387325335 0.174135218123 0.100990260078} H6 34 0.0 1
8 {} {0.0849768180831 0.180005186204 0.713821556082} O8 35 0.0 1
1 {} {0.184548902907 0.176107053185 0.654122869079} H7 36 0.0 1
14 {} {0.349612846932 0.308018328418 0.0626031341657} Si22 37 0.0 1
14 {} {0.350156847732 0.384966393233 0.443427253745} Si23 38 0.0 1
14 {} {0.599643078154 0.308232211642 0.192450835212} Si24 39 0.0 1
14 {} {0.6007248247 0.384131524809 0.318138112705} Si25 40 0.0 1
14 {} {0.351753682838 0.541261024065 0.435606872222} Si26 41 0.0 1
14 {} {0.607026023255 0.54200700932 0.311981899885} Si27 42 0.0 1
14 {} {0.354035799485 0.458947633879 0.0690092207324} Si28 43 0.0 1
14 {} {0.345506181121 0.229686433259 0.442087507912} Si29 44 0.0 1
14 {} {0.602525159478 0.461190423418 0.199483879859} Si30 45 0.0 1
14 {} {0.595788263181 0.22978573992 0.313868195966} Si31 46 0.0 1
8 {} {0.874289697673 0.59104017272 0.539978392401} O9 47 0.0 1
1 {} {0.951953508009 0.621968891357 0.533296313513} H8 48 0.0 1
8 {} {0.616718492552 0.591477033196 0.209900706045} O10 49 0.0 1
1 {} {0.515120258779 0.595612548009 0.151265039729} H9 50 0.0 1
8 {} {0.834602925975 0.178575647023 0.540737888774} O11 51 0.0 1
1 {} {0.43386390508 0.174730924039 0.600556713319} H10 52 0.0 1
8 {} {0.58503545136 0.178133820468 0.215883299132} O12 53 0.0 1
1 {} {0.684004455766 0.174486583666 0.155757905862} H11 54 0.0 1
14 {} {0.349098311235 0.307939781381 0.564788577876} Si32 55 0.0 1
14 {} {0.35123429959 0.384908243049 0.939742436374} Si33 56 0.0 1
14 {} {0.599470796546 0.308763434064 0.693557780768} Si34 57 0.0 1
14 {} {0.600209288569 0.386888809317 0.812151440982} Si35 58 0.0 1
14 {} {0.35404643324 0.537139475518 0.953526480509} Si36 59 0.0 1
14 {} {0.601004036352 0.541619358906 0.818789387812} Si37 60 0.0 1
14 {} {0.351627749373 0.463963445004 0.56033369177} Si38 61 0.0 1
14 {} {0.346197373163 0.229318510839 0.942687336534} Si39 62 0.0 1
14 {} {0.60153662318 0.46501006486 0.690776555962} Si40 63 0.0 1
14 {} {0.595995249172 0.230028355569 0.814598986815} Si41 64 0.0 1
8 {} {0.861499189774 0.590125257429 0.0437823445691} O13 65 0.0 1
1 {} {0.762998169 0.594524283793 0.105611180874} H12 66 0.0 1
8 {} {0.596124734968 0.59709547319 0.743633690005} O14 67 0.0 1
14 {} {0.590214635011 0.662817841849 0.743862721298} Si42 68 0.0 1
8 {} {0.834870031795 0.177816953872 0.0408952002501} O15 69 0.0 1
1 {} {0.433854116649 0.174303528795 0.101204286158} H13 70 0.0 1
8 {} {0.584750432173 0.179236925975 0.714266769967} O16 71 0.0 1
1 {} {0.684094050052 0.175674160197 0.654260888972} H14 72 0.0 1
7 {} {0.444476765812 0.688723730301 0.644792432545} N 73 0.0 1
1 {} {0.440504922217 0.75236640834 0.65003789849} H16 74 0.0 1
9 {} {0.787319370384 0.680462811394 0.720528192441} F4 75 0.0 1
9 {} {0.264881303203 0.682094115028 0.392653249343} F5 76 0.0 1
9 {} {0.543696485714 0.6797190736 0.882007807521} F3 77 0.0 1
9 {} {0.140458986586 0.662663776565 0.586410837661} F1 78 0.0 1
9 {} {0.436234495493 0.790834615378 0.66077726104} F2 79 0.0 1
9 {} {0.553224061008 0.658423287578 0.454347122249} 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
@data
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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