./iterations/neb0_image04_iter19.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image04
@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 {} {0.848418614126 0.307157886376 0.0628958271146} Si1 1 0.0 1
14 {} {0.848858402422 0.385144509759 0.444656709938} Si2 2 0.0 1
14 {} {0.0983159609576 0.307035917119 0.193000334936} Si3 3 0.0 1
14 {} {0.0985440755337 0.383179255247 0.317778330666} Si4 4 0.0 1
14 {} {0.856448599484 0.54153806564 0.436461670278} Si5 5 0.0 1
14 {} {0.10317756661 0.537312189689 0.306968149274} Si6 6 0.0 1
14 {} {0.848106508925 0.45839608479 0.0657658395551} Si7 7 0.0 1
14 {} {0.844859720711 0.229327664243 0.442136530737} Si8 8 0.0 1
14 {} {0.099163477196 0.458324816546 0.192669311236} Si9 9 0.0 1
14 {} {0.0947782079773 0.228602139854 0.31396636381} Si10 10 0.0 1
8 {} {0.354848067334 0.593440690636 0.520302772006} O1 11 0.0 1
14 {} {0.336639699888 0.658557470798 0.525643146125} Si11 12 0.0 1
8 {} {0.112021269268 0.589506628801 0.211315751972} O2 13 0.0 1
1 {} {0.0123430734422 0.593598482198 0.151188580421} H1 14 0.0 1
8 {} {0.333876630178 0.177853005133 0.541135825673} O3 15 0.0 1
1 {} {0.933013994046 0.174793725838 0.601599387096} H2 16 0.0 1
8 {} {0.0836380516379 0.176967885485 0.215955961069} O4 17 0.0 1
1 {} {0.182675396234 0.17337899668 0.155869001145} H3 18 0.0 1
14 {} {0.848698520345 0.307705035737 0.564464433446} Si12 19 0.0 1
14 {} {0.849151209286 0.383745431654 0.939092943878} Si13 20 0.0 1
14 {} {0.0985662595829 0.308223218987 0.693971958086} Si14 21 0.0 1
14 {} {0.0995480758259 0.386367703389 0.81236106582} Si15 22 0.0 1
14 {} {0.84892143348 0.536896261146 0.949971476032} Si16 23 0.0 1
14 {} {0.098569994063 0.541233700475 0.823733904915} Si17 24 0.0 1
14 {} {0.850240268909 0.464016818345 0.561770478606} Si18 25 0.0 1
14 {} {0.844924905161 0.22854286421 0.94268971106} Si19 26 0.0 1
14 {} {0.0993062156919 0.464507396652 0.691862815126} Si20 27 0.0 1
14 {} {0.0949587050814 0.229483160434 0.814878235589} Si21 28 0.0 1
8 {} {0.361875512526 0.588835516522 0.0463319819047} O5 29 0.0 1
1 {} {0.262149793386 0.593580423983 0.106226841512} H4 30 0.0 1
8 {} {0.124578149488 0.598498260256 0.756755515133} O6 31 0.0 1
1 {} {0.04013023648 0.625257102007 0.726312924106} H5 32 0.0 1
8 {} {0.333740645314 0.177015606508 0.0411238943387} O7 33 0.0 1
1 {} {0.932846345029 0.173492748502 0.101258675208} H6 34 0.0 1
8 {} {0.0839449761374 0.178704259125 0.714499688755} O8 35 0.0 1
1 {} {0.183377735326 0.175095992359 0.654594481532} H7 36 0.0 1
14 {} {0.348338635746 0.307140615033 0.0629803715575} Si22 37 0.0 1
14 {} {0.34912922976 0.384744374422 0.444068094222} Si23 38 0.0 1
14 {} {0.59840441461 0.307198633987 0.192917783541} Si24 39 0.0 1
14 {} {0.599307727824 0.383357430623 0.317733014409} Si25 40 0.0 1
14 {} {0.353387204897 0.539594753448 0.433761256985} Si26 41 0.0 1
14 {} {0.606149094254 0.538704172902 0.309015768054} Si27 42 0.0 1
14 {} {0.351000021499 0.458316199313 0.0668796918166} Si28 43 0.0 1
14 {} {0.344859462509 0.229088679491 0.442021831476} Si29 44 0.0 1
14 {} {0.60052965383 0.459198587585 0.195385909288} Si30 45 0.0 1
14 {} {0.594888070951 0.228718562387 0.313914736389} Si31 46 0.0 1
8 {} {0.853147447338 0.594247948573 0.526209524359} O9 47 0.0 1
1 {} {0.944823884157 0.621225595341 0.52376010916} H8 48 0.0 1
8 {} {0.614483567375 0.589809774051 0.210401912351} O10 49 0.0 1
1 {} {0.513617744328 0.593910767261 0.150983390867} H9 50 0.0 1
8 {} {0.833763270649 0.178162073989 0.541452220064} O11 51 0.0 1
1 {} {0.432991906224 0.174454839711 0.601346088495} H10 52 0.0 1
8 {} {0.583949052695 0.177104691156 0.215844781342} O12 53 0.0 1
1 {} {0.682905071425 0.17351638798 0.155674698224} H11 54 0.0 1
14 {} {0.348302588286 0.307444019999 0.56439295272} Si32 55 0.0 1
14 {} {0.349633953646 0.383777533566 0.93949607243} Si33 56 0.0 1
14 {} {0.598480216333 0.307903449931 0.693491423745} Si34 57 0.0 1
14 {} {0.599328206677 0.385835513217 0.812171279697} Si35 58 0.0 1
14 {} {0.349939780164 0.536684076294 0.951186494165} Si36 59 0.0 1
14 {} {0.597915892864 0.540104103231 0.822864393783} Si37 60 0.0 1
14 {} {0.350060256314 0.463215824 0.56269937984} Si38 61 0.0 1
14 {} {0.344873942991 0.228532213919 0.942793260823} Si39 62 0.0 1
14 {} {0.600298719988 0.464216192764 0.692067481535} Si40 63 0.0 1
14 {} {0.594852115744 0.229302684106 0.814872664098} Si41 64 0.0 1
8 {} {0.862170812043 0.589431076923 0.0441656775933} O13 65 0.0 1
1 {} {0.762772115556 0.593630314517 0.104718266472} H12 66 0.0 1
8 {} {0.592884727362 0.595276575328 0.742701540119} O14 67 0.0 1
14 {} {0.602252379631 0.660222835803 0.741412581597} Si42 68 0.0 1
8 {} {0.833893475958 0.177043446041 0.0410630945177} O15 69 0.0 1
1 {} {0.432795612849 0.173461809174 0.10121319666} H13 70 0.0 1
8 {} {0.583782549485 0.17845102487 0.71469754247} O16 71 0.0 1
1 {} {0.68315102343 0.174993547723 0.654672683447} H14 72 0.0 1
7 {} {0.462286685259 0.686841979992 0.635974502297} N 73 0.0 1
1 {} {0.444069474926 0.741641087789 0.648096032108} H16 74 0.0 1
9 {} {0.803845402042 0.675267476283 0.720958714743} F4 75 0.0 1
9 {} {0.357490324761 0.679141263463 0.386959032879} F5 76 0.0 1
9 {} {0.553466935302 0.680611841529 0.876716200462} F3 77 0.0 1
9 {} {0.130633063 0.668128352944 0.557502333375} F1 78 0.0 1
9 {} {0.426849149817 0.782712615575 0.667047983572} F2 79 0.0 1
9 {} {0.579081518536 0.746752448375 0.514754836056} 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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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