iterations/neb0_image08_iter58.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 {} {0.849439876867 0.307620526556 0.0628622912002} Si1 1 0.0 1
14 {} {0.849876386074 0.385159455437 0.444565621206} Si2 2 0.0 1
14 {} {0.0994725385132 0.307416578092 0.192904813598} Si3 3 0.0 1
14 {} {0.0998588980967 0.383458650711 0.318229239649} Si4 4 0.0 1
14 {} {0.85961588857 0.541820608474 0.438713148038} Si5 5 0.0 1
14 {} {0.105352729573 0.538375548113 0.306508588909} Si6 6 0.0 1
14 {} {0.851056627927 0.458614324897 0.0658581922576} Si7 7 0.0 1
14 {} {0.845559823689 0.229726768359 0.442264489231} Si8 8 0.0 1
14 {} {0.100617042935 0.458904101659 0.194505296637} Si9 9 0.0 1
14 {} {0.0954553990564 0.228973336554 0.313779796264} Si10 10 0.0 1
8 {} {0.362774801881 0.595165037368 0.518792030564} O1 11 0.0 1
14 {} {0.353946154511 0.661971524538 0.515635601795} Si11 12 0.0 1
8 {} {0.112029027102 0.589563844069 0.208914755769} O2 13 0.0 1
1 {} {0.011444941816 0.593697657038 0.149478752005} H1 14 0.0 1
8 {} {0.334680474099 0.178384611268 0.540678288716} O3 15 0.0 1
1 {} {0.933544440656 0.175095159993 0.601172177554} H2 16 0.0 1
8 {} {0.0843394471123 0.177270014339 0.215951690569} O4 17 0.0 1
1 {} {0.183289867821 0.17370629836 0.155797073395} H3 18 0.0 1
14 {} {0.849697675456 0.307960876678 0.564960733453} Si12 19 0.0 1
14 {} {0.850179328055 0.384163707218 0.938644125422} Si13 20 0.0 1
14 {} {0.099849591695 0.309218755562 0.694185918111} Si14 21 0.0 1
14 {} {0.1004368422 0.387815218217 0.812121690222} Si15 22 0.0 1
14 {} {0.850673921448 0.537384023688 0.95113680062} Si16 23 0.0 1
14 {} {0.102046329111 0.543066108159 0.823120401096} Si17 24 0.0 1
14 {} {0.850887168804 0.464092837069 0.561692919032} Si18 25 0.0 1
14 {} {0.845620493191 0.228985468725 0.942667813159} Si19 26 0.0 1
14 {} {0.100590013688 0.466844075262 0.691868705843} Si20 27 0.0 1
14 {} {0.0958421396223 0.230165027032 0.814807684016} Si21 28 0.0 1
8 {} {0.364235785916 0.588812837537 0.0472987017806} O5 29 0.0 1
1 {} {0.263517110686 0.594202688691 0.106241999286} H4 30 0.0 1
8 {} {0.125314596006 0.603409354492 0.77777885433} O6 31 0.0 1
1 {} {0.0907393653842 0.623840854102 0.703386706956} H5 32 0.0 1
8 {} {0.334478098163 0.177450178136 0.0410939228215} O7 33 0.0 1
1 {} {0.933538632187 0.17383299496 0.101029721466} H6 34 0.0 1
8 {} {0.0846348564418 0.179498843577 0.714075483145} O8 35 0.0 1
1 {} {0.184128492875 0.175727142112 0.654282528951} H7 36 0.0 1
14 {} {0.349166331427 0.307597019129 0.0627677842716} Si22 37 0.0 1
14 {} {0.349375757229 0.386266655458 0.4450338738} Si23 38 0.0 1
14 {} {0.599100698582 0.307770486244 0.19287463406} Si24 39 0.0 1
14 {} {0.599564175462 0.383813792074 0.318621507922} Si25 40 0.0 1
14 {} {0.357497996188 0.542297647405 0.434223823455} Si26 41 0.0 1
14 {} {0.610118218728 0.539375248561 0.307816502588} Si27 42 0.0 1
14 {} {0.351892646557 0.458345463493 0.0678391110614} Si28 43 0.0 1
14 {} {0.345424249005 0.229842338912 0.442107957827} Si29 44 0.0 1
14 {} {0.603134272125 0.459478596696 0.195209856483} Si30 45 0.0 1
14 {} {0.595512039714 0.22929527798 0.313871140299} Si31 46 0.0 1
8 {} {0.869796310669 0.591331004916 0.535742299466} O9 47 0.0 1
1 {} {0.942813042337 0.623133758264 0.521934347194} H8 48 0.0 1
8 {} {0.616151047157 0.590911460767 0.210912922492} O10 49 0.0 1
1 {} {0.513886785987 0.595030874915 0.152787422574} H9 50 0.0 1
8 {} {0.834398121991 0.178323589079 0.540940577067} O11 51 0.0 1
1 {} {0.433803461164 0.174754119016 0.600757000897} H10 52 0.0 1
8 {} {0.584654080398 0.177664437418 0.21581468739} O12 53 0.0 1
1 {} {0.683653320975 0.174092202382 0.155689373181} H11 54 0.0 1
14 {} {0.349115669061 0.308483245322 0.564098657614} Si32 55 0.0 1
14 {} {0.349977577034 0.384224038105 0.939447680165} Si33 56 0.0 1
14 {} {0.599021698007 0.308427577355 0.693576085312} Si34 57 0.0 1
14 {} {0.59964442393 0.386508401406 0.812403003939} Si35 58 0.0 1
14 {} {0.351588359827 0.536599982022 0.953315607996} Si36 59 0.0 1
14 {} {0.599165548452 0.540680766561 0.82161758848} Si37 60 0.0 1
14 {} {0.350301881639 0.465360357644 0.561270195803} Si38 61 0.0 1
14 {} {0.345774464355 0.228969771211 0.942795785095} Si39 62 0.0 1
14 {} {0.600061257409 0.464816678781 0.691592098498} Si40 63 0.0 1
14 {} {0.59554517265 0.229693071745 0.814592388331} Si41 64 0.0 1
8 {} {0.860827983691 0.589755999886 0.0449224134994} O13 65 0.0 1
1 {} {0.761283525933 0.594714940259 0.105379310629} H12 66 0.0 1
8 {} {0.595373567522 0.596418049164 0.746323155101} O14 67 0.0 1
14 {} {0.588404832432 0.661824194298 0.748407571885} Si42 68 0.0 1
8 {} {0.834562374491 0.177438675083 0.0409084191947} O15 69 0.0 1
1 {} {0.433480999706 0.173942974174 0.101232984956} H13 70 0.0 1
8 {} {0.584597236476 0.178823960634 0.714460732411} O16 71 0.0 1
1 {} {0.683890994869 0.175315637885 0.65441053099} H14 72 0.0 1
7 {} {0.435629111903 0.688550405362 0.653175794781} N 73 0.0 1
1 {} {0.432626063784 0.754224918567 0.66119153382} H16 74 0.0 1
9 {} {0.78296398066 0.68006800857 0.716752159766} F4 75 0.0 1
9 {} {0.275486734923 0.681396719521 0.384321271097} F5 76 0.0 1
9 {} {0.552799074441 0.678164879108 0.888916707847} F3 77 0.0 1
9 {} {0.140586799371 0.662734245348 0.573960672889} F1 78 0.0 1
9 {} {0.436248383613 0.791497426153 0.658489198038} F2 79 0.0 1
9 {} {0.558377642631 0.675080378875 0.464738426386} 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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@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