iterations/neb0_image08_iter47.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image08
@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 {} {0.849339260034 0.307678848297 0.0628047987485} Si1 1 0.0 1
14 {} {0.849961255991 0.385164497763 0.444428186243} Si2 2 0.0 1
14 {} {0.0992540884006 0.307453509055 0.192702723778} Si3 3 0.0 1
14 {} {0.0993862067561 0.38344831282 0.317808159218} Si4 4 0.0 1
14 {} {0.858498120735 0.542071960896 0.438532063705} Si5 5 0.0 1
14 {} {0.105252500422 0.538240861345 0.306897894728} Si6 6 0.0 1
14 {} {0.84955874064 0.458672240502 0.0661355061219} Si7 7 0.0 1
14 {} {0.84558229822 0.229755603283 0.442178872018} Si8 8 0.0 1
14 {} {0.100162630104 0.458779344444 0.193565631746} Si9 9 0.0 1
14 {} {0.0953849631411 0.229021926272 0.313745139238} Si10 10 0.0 1
8 {} {0.362956222227 0.595358018323 0.51667034616} O1 11 0.0 1
14 {} {0.349960185095 0.662345603265 0.517356998552} Si11 12 0.0 1
8 {} {0.112342495578 0.589405317287 0.209086284104} O2 13 0.0 1
1 {} {0.0120955233403 0.593906515136 0.149555539507} H1 14 0.0 1
8 {} {0.334657668023 0.17817749496 0.540601098742} O3 15 0.0 1
1 {} {0.933527922153 0.175152900717 0.601169207501} H2 16 0.0 1
8 {} {0.0843126614754 0.177305253209 0.215937306732} O4 17 0.0 1
1 {} {0.183271307265 0.173754294185 0.155808840921} H3 18 0.0 1
14 {} {0.849725896327 0.308008572149 0.564985893049} Si12 19 0.0 1
14 {} {0.849712041787 0.384255449182 0.938909217013} Si13 20 0.0 1
14 {} {0.0996070014931 0.309173026917 0.694260935321} Si14 21 0.0 1
14 {} {0.100342806887 0.387721383368 0.812805812654} Si15 22 0.0 1
14 {} {0.851139872767 0.537243842625 0.950809399554} Si16 23 0.0 1
14 {} {0.101791556825 0.542992151387 0.822307588597} Si17 24 0.0 1
14 {} {0.850870027943 0.464097341128 0.561182886739} Si18 25 0.0 1
14 {} {0.845591226828 0.22903257929 0.942604919022} Si19 26 0.0 1
14 {} {0.100494551163 0.466559558736 0.691498802631} Si20 27 0.0 1
14 {} {0.0957518957065 0.230137081666 0.814948942745} Si21 28 0.0 1
8 {} {0.364130943881 0.588967197919 0.046810718228} O5 29 0.0 1
1 {} {0.263638642652 0.594038636481 0.106201722035} H4 30 0.0 1
8 {} {0.119929553555 0.603695123155 0.779074239632} O6 31 0.0 1
1 {} {0.0911715138937 0.624322383234 0.704709035639} H5 32 0.0 1
8 {} {0.33450909195 0.177524210163 0.0410829322899} O7 33 0.0 1
1 {} {0.933530610565 0.17390204965 0.101046634909} H6 34 0.0 1
8 {} {0.0846400672223 0.179546147187 0.714014673863} O8 35 0.0 1
1 {} {0.184154400565 0.175765548007 0.654256020337} H7 36 0.0 1
14 {} {0.34922916652 0.307729785233 0.0628273668599} Si22 37 0.0 1
14 {} {0.349456134035 0.38585776857 0.444275518628} Si23 38 0.0 1
14 {} {0.599287261424 0.30782898743 0.192606341861} Si24 39 0.0 1
14 {} {0.600035772895 0.383737782878 0.318389663542} Si25 40 0.0 1
14 {} {0.356342380054 0.541981876568 0.433733154381} Si26 41 0.0 1
14 {} {0.607796255279 0.539870782444 0.309119934049} Si27 42 0.0 1
14 {} {0.35228572158 0.458608006938 0.068040305674} Si28 43 0.0 1
14 {} {0.345391917143 0.22962566327 0.441984229059} Si29 44 0.0 1
14 {} {0.602347754603 0.459796277989 0.196374945394} Si30 45 0.0 1
14 {} {0.595551030184 0.229411666116 0.313869896724} Si31 46 0.0 1
8 {} {0.868586652195 0.591658172719 0.53567857825} O9 47 0.0 1
1 {} {0.946075277733 0.622384552106 0.525208875583} H8 48 0.0 1
8 {} {0.615311568512 0.591062257555 0.211618157479} O10 49 0.0 1
1 {} {0.514237371268 0.594924935297 0.15250988096} H9 50 0.0 1
8 {} {0.834396134166 0.178384486284 0.540937624871} O11 51 0.0 1
1 {} {0.433716098471 0.174697625925 0.600776617388} H10 52 0.0 1
8 {} {0.584708253228 0.177770322874 0.215861584853} O12 53 0.0 1
1 {} {0.683649987697 0.174173655095 0.155733733412} H11 54 0.0 1
14 {} {0.34903140545 0.308172364123 0.564495843609} Si32 55 0.0 1
14 {} {0.350412068565 0.384472071945 0.939608784813} Si33 56 0.0 1
14 {} {0.599205369799 0.308466112768 0.693573313838} Si34 57 0.0 1
14 {} {0.59980231186 0.386475209609 0.812532642022} Si35 58 0.0 1
14 {} {0.351604043147 0.536842010466 0.952676403568} Si36 59 0.0 1
14 {} {0.59981401688 0.540649250555 0.821288801451} Si37 60 0.0 1
14 {} {0.350751185585 0.465357026956 0.56083297185} Si38 61 0.0 1
14 {} {0.345780382918 0.2290212503 0.942721828658} Si39 62 0.0 1
14 {} {0.600575125475 0.464753963614 0.691443728483} Si40 63 0.0 1
14 {} {0.595595531304 0.229750010131 0.814684422298} Si41 64 0.0 1
8 {} {0.861106636659 0.589737882093 0.0443862577039} O13 65 0.0 1
1 {} {0.762166260213 0.594543273883 0.10517397631} H12 66 0.0 1
8 {} {0.597442388133 0.596286939432 0.745645321277} O14 67 0.0 1
14 {} {0.590534330664 0.661511999261 0.747382499111} Si42 68 0.0 1
8 {} {0.834585420269 0.177524091241 0.0409175276982} O15 69 0.0 1
1 {} {0.433478943839 0.174020806165 0.101221783264} H13 70 0.0 1
8 {} {0.58452169221 0.178920901207 0.714431168647} O16 71 0.0 1
1 {} {0.683814007593 0.175407465579 0.654401067548} H14 72 0.0 1
7 {} {0.437926166203 0.688574678821 0.653480256589} N 73 0.0 1
1 {} {0.436589303961 0.752563013032 0.657722708513} H16 74 0.0 1
9 {} {0.786088071767 0.679437789991 0.718551005948} F4 75 0.0 1
9 {} {0.274495270505 0.680451603694 0.382701468393} F5 76 0.0 1
9 {} {0.551248045554 0.678970036014 0.886409719215} F3 77 0.0 1
9 {} {0.141629916986 0.664179374709 0.575849711699} F1 78 0.0 1
9 {} {0.436095172071 0.790555750088 0.658621369834} F2 79 0.0 1
9 {} {0.557109173536 0.675610040091 0.467455400083} 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
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Length int 1
Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end