./iterations/neb0_image07_iter21.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image07
@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 {} {0.84910287302 0.307672452147 0.0627545985988} Si1 1 0.0 1
14 {} {0.849700775047 0.385250944408 0.444554934569} Si2 2 0.0 1
14 {} {0.0990210357939 0.307419200845 0.192546117641} Si3 3 0.0 1
14 {} {0.0990559446297 0.383478251389 0.317507458594} Si4 4 0.0 1
14 {} {0.858886821435 0.542273464987 0.437736492346} Si5 5 0.0 1
14 {} {0.102877372364 0.537606219189 0.306060264287} Si6 6 0.0 1
14 {} {0.84732939056 0.458999966434 0.0663303102828} Si7 7 0.0 1
14 {} {0.845455809568 0.229756589529 0.44214665788} Si8 8 0.0 1
14 {} {0.0993051955554 0.458578587615 0.192159430408} Si9 9 0.0 1
14 {} {0.0952444084868 0.229005533674 0.313822976772} Si10 10 0.0 1
8 {} {0.353076862435 0.595014545858 0.518594110713} O1 11 0.0 1
14 {} {0.337443194113 0.660997061363 0.520289007729} Si11 12 0.0 1
8 {} {0.112416563144 0.589576638022 0.209962438614} O2 13 0.0 1
1 {} {0.012950995974 0.593875584222 0.149965462577} H1 14 0.0 1
8 {} {0.334448615694 0.178006667646 0.540593747797} O3 15 0.0 1
1 {} {0.933418918907 0.175166215413 0.601223817001} H2 16 0.0 1
8 {} {0.0841452581213 0.177275468602 0.215979796593} O4 17 0.0 1
1 {} {0.18316657325 0.173775548449 0.155839726201} H3 18 0.0 1
14 {} {0.849628153455 0.308018446783 0.564918174352} Si12 19 0.0 1
14 {} {0.849340871251 0.384406020069 0.93921935909} Si13 20 0.0 1
14 {} {0.0992975825168 0.309064804506 0.694330704152} Si14 21 0.0 1
14 {} {0.100155689953 0.387450035797 0.812757390024} Si15 22 0.0 1
14 {} {0.850454639181 0.537205508404 0.949632058427} Si16 23 0.0 1
14 {} {0.101183798046 0.542236052268 0.823599448604} Si17 24 0.0 1
14 {} {0.850917776769 0.464237968081 0.560832605909} Si18 25 0.0 1
14 {} {0.845495559764 0.228999942649 0.94258028657} Si19 26 0.0 1
14 {} {0.100269734493 0.465401354334 0.690566504872} Si20 27 0.0 1
14 {} {0.0956063440681 0.230109296209 0.814921945116} Si21 28 0.0 1
8 {} {0.363284720753 0.589198884111 0.0464206124953} O5 29 0.0 1
1 {} {0.263106222619 0.593793732835 0.106194089896} H4 30 0.0 1
8 {} {0.118609244851 0.602470692466 0.775668268505} O6 31 0.0 1
1 {} {0.0785886993942 0.625487957118 0.710447417032} H5 32 0.0 1
8 {} {0.334352270974 0.177460493831 0.0410579248182} O7 33 0.0 1
1 {} {0.933419533241 0.173933116054 0.101109300342} H6 34 0.0 1
8 {} {0.084533560276 0.179445560064 0.71412173758} O8 35 0.0 1
1 {} {0.184050724249 0.175753408408 0.654297386114} H7 36 0.0 1
14 {} {0.349121503176 0.307674873608 0.0628720282356} Si22 37 0.0 1
14 {} {0.349725319714 0.384782249707 0.44356763074} Si23 38 0.0 1
14 {} {0.599179774696 0.307869441916 0.192499066231} Si24 39 0.0 1
14 {} {0.60028380219 0.383928701339 0.317868754829} Si25 40 0.0 1
14 {} {0.35217454393 0.540620038982 0.433878885955} Si26 41 0.0 1
14 {} {0.607036286425 0.540310716152 0.310845404217} Si27 42 0.0 1
14 {} {0.353034559182 0.458888784139 0.0681541784079} Si28 43 0.0 1
14 {} {0.34523789845 0.229456142273 0.441970905969} Si29 44 0.0 1
14 {} {0.60157141928 0.460428980112 0.197905853975} Si30 45 0.0 1
14 {} {0.595412478603 0.229373346045 0.313982084836} Si31 46 0.0 1
8 {} {0.863303384941 0.59257916807 0.534377933039} O9 47 0.0 1
1 {} {0.948733588171 0.62114216242 0.528448159704} H8 48 0.0 1
8 {} {0.61467300816 0.591079806683 0.211213772451} O10 49 0.0 1
1 {} {0.514654446228 0.594663117536 0.150927659746} H9 50 0.0 1
8 {} {0.83422332582 0.178399653419 0.540998022663} O11 51 0.0 1
1 {} {0.433485618012 0.174675174792 0.600876888809} H10 52 0.0 1
8 {} {0.584563685232 0.177716058082 0.215914617739} O12 53 0.0 1
1 {} {0.683533649171 0.17415115863 0.155740293505} H11 54 0.0 1
14 {} {0.34876083505 0.307727566181 0.564800687955} Si32 55 0.0 1
14 {} {0.35063777761 0.384492518884 0.939780893654} Si33 56 0.0 1
14 {} {0.599143902187 0.308415703633 0.693393208339} Si34 57 0.0 1
14 {} {0.599911415928 0.3865093531 0.812085516352} Si35 58 0.0 1
14 {} {0.35196789585 0.53699528214 0.951595789598} Si36 59 0.0 1
14 {} {0.599963486462 0.540132844676 0.823177170631} Si37 60 0.0 1
14 {} {0.351052413329 0.463398910455 0.561914033569} Si38 61 0.0 1
14 {} {0.34559132631 0.229001179276 0.942706127829} Si39 62 0.0 1
14 {} {0.601153352926 0.464779731177 0.691277118436} Si40 63 0.0 1
14 {} {0.595471621694 0.229742660851 0.8147745689} Si41 64 0.0 1
8 {} {0.862122281363 0.589844474955 0.0436379414916} O13 65 0.0 1
1 {} {0.763469610065 0.593937768521 0.104703264226} H12 66 0.0 1
8 {} {0.594408866168 0.595446841345 0.743022122241} O14 67 0.0 1
14 {} {0.601639986758 0.660122609649 0.745055953745} Si42 68 0.0 1
8 {} {0.834433096585 0.177463132395 0.0409300300911} O15 69 0.0 1
1 {} {0.433399036752 0.174019921881 0.101198835389} H13 70 0.0 1
8 {} {0.584331257399 0.178897764797 0.714485536008} O16 71 0.0 1
1 {} {0.683681060329 0.175466506276 0.654428004839} H14 72 0.0 1
7 {} {0.450616344609 0.68594947207 0.644658780513} N 73 0.0 1
1 {} {0.440655365418 0.750030909739 0.649935469636} H16 74 0.0 1
9 {} {0.797724017881 0.679271298872 0.719904099821} F4 75 0.0 1
9 {} {0.291524889689 0.677872929268 0.38127332679} F5 76 0.0 1
9 {} {0.544845546346 0.680785224724 0.878766046332} F3 77 0.0 1
9 {} {0.130932955182 0.666434517022 0.576857043449} F1 78 0.0 1
9 {} {0.434936652675 0.788173399673 0.661496549368} F2 79 0.0 1
9 {} {0.574377711888 0.693379994532 0.485608498681} F6 80 0.0 1
@end
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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}}}
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@data
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Atom2 reference AsymmetricAtom
Key int 0
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@Columns Bond
AsymmetricBond reference AsymmetricBond
Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
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Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
IeqJ int 1
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Type string atom
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@data
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