iterations/neb0_image06_iter7.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image06
@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 {} {0.84891956519 0.30755942023 0.062763640076} Si1 1 0.0 1
14 {} {0.849483485888 0.385265951841 0.44437623957} Si2 2 0.0 1
14 {} {0.0988072973953 0.307357384909 0.192590389418} Si3 3 0.0 1
14 {} {0.0991149626487 0.38338187648 0.317774910711} Si4 4 0.0 1
14 {} {0.858123116809 0.541940707859 0.4372499257} Si5 5 0.0 1
14 {} {0.103024949293 0.537448366315 0.306178411444} Si6 6 0.0 1
14 {} {0.847598859714 0.458793724935 0.066219231429} Si7 7 0.0 1
14 {} {0.845279660793 0.229663182422 0.442095634875} Si8 8 0.0 1
14 {} {0.0992042678693 0.458471504098 0.192260058001} Si9 9 0.0 1
14 {} {0.0951271364293 0.228924733714 0.313917839242} Si10 10 0.0 1
8 {} {0.336434077268 0.59149243063 0.526694107442} O1 11 0.0 1
14 {} {0.341491348881 0.655809280381 0.522440228981} Si11 12 0.0 1
8 {} {0.112683801056 0.589681340128 0.20998177585} O2 13 0.0 1
1 {} {0.012589339398 0.593936488534 0.149992185629} H1 14 0.0 1
8 {} {0.334256098913 0.177936881274 0.540733471328} O3 15 0.0 1
1 {} {0.933291245856 0.17507009105 0.601332732021} H2 16 0.0 1
8 {} {0.0840374796703 0.177213805377 0.215986557719} O4 17 0.0 1
1 {} {0.183016808722 0.173679672574 0.155836385882} H3 18 0.0 1
14 {} {0.849330355981 0.307993299833 0.56484289284} Si12 19 0.0 1
14 {} {0.849313930863 0.3841912478 0.938922379814} Si13 20 0.0 1
14 {} {0.0990720234179 0.308895522167 0.694196737064} Si14 21 0.0 1
14 {} {0.100113572231 0.387329206235 0.812798334626} Si15 22 0.0 1
14 {} {0.851813253633 0.537225682381 0.949693933888} Si16 23 0.0 1
14 {} {0.101563619137 0.540819630011 0.822923047708} Si17 24 0.0 1
14 {} {0.850934365585 0.464244160375 0.561160536557} Si18 25 0.0 1
14 {} {0.845275877104 0.228901872126 0.942551965824} Si19 26 0.0 1
14 {} {0.100431565081 0.465682860974 0.691186829008} Si20 27 0.0 1
14 {} {0.0953980772161 0.229973275139 0.815020417186} Si21 28 0.0 1
8 {} {0.362627869089 0.589372277917 0.046642541814} O5 29 0.0 1
1 {} {0.262575895815 0.593815837702 0.106716569592} H4 30 0.0 1
8 {} {0.1151347986 0.598745145057 0.771900486869} O6 31 0.0 1
1 {} {0.0698848824742 0.628494327201 0.712153981506} H5 32 0.0 1
8 {} {0.334232479163 0.177382734171 0.0410711078758} O7 33 0.0 1
1 {} {0.933245342827 0.173840908037 0.101177151349} H6 34 0.0 1
8 {} {0.0844363991964 0.179295379899 0.714249740699} O8 35 0.0 1
1 {} {0.183866039363 0.175608196625 0.654354344917} H7 36 0.0 1
14 {} {0.348908645785 0.30756979629 0.0628834156883} Si22 37 0.0 1
14 {} {0.349694110478 0.384698688294 0.443696747239} Si23 38 0.0 1
14 {} {0.598987345979 0.307699201674 0.192521177076} Si24 39 0.0 1
14 {} {0.599936272754 0.383804881773 0.317795683609} Si25 40 0.0 1
14 {} {0.351460211859 0.538907799952 0.433682918618} Si26 41 0.0 1
14 {} {0.606042783177 0.54084355244 0.311857453076} Si27 42 0.0 1
14 {} {0.352436052409 0.458580797634 0.0678959308459} Si28 43 0.0 1
14 {} {0.345067702073 0.229362303061 0.441986925359} Si29 44 0.0 1
14 {} {0.601206829165 0.460510397419 0.197827868567} Si30 45 0.0 1
14 {} {0.595207369887 0.229224496693 0.313993873682} Si31 46 0.0 1
8 {} {0.862200217074 0.593047639587 0.532504104087} O9 47 0.0 1
1 {} {0.949108039053 0.621371325461 0.530091049449} H8 48 0.0 1
8 {} {0.616547542605 0.590454016252 0.208718866297} O10 49 0.0 1
1 {} {0.514244741174 0.594705855553 0.15047560287} H9 50 0.0 1
8 {} {0.834088061037 0.178348575744 0.541137711309} O11 51 0.0 1
1 {} {0.433282194619 0.174612466767 0.601021524879} H10 52 0.0 1
8 {} {0.584410005821 0.17756734555 0.215888332878} O12 53 0.0 1
1 {} {0.6833647344 0.17399842513 0.15571067996} H11 54 0.0 1
14 {} {0.348594127994 0.307628131494 0.564724284581} Si32 55 0.0 1
14 {} {0.350482137938 0.384276060989 0.939403840583} Si33 56 0.0 1
14 {} {0.59888519669 0.308296338263 0.693349693581} Si34 57 0.0 1
14 {} {0.599833129512 0.386324538118 0.812166374026} Si35 58 0.0 1
14 {} {0.35173472324 0.536880849791 0.951807463594} Si36 59 0.0 1
14 {} {0.599587387932 0.540396897823 0.821468030355} Si37 60 0.0 1
14 {} {0.350661580709 0.463112002841 0.561736852341} Si38 61 0.0 1
14 {} {0.345352053347 0.228916686136 0.942697595926} Si39 62 0.0 1
14 {} {0.600837921541 0.464565912757 0.691073657912} Si40 63 0.0 1
14 {} {0.59525679783 0.229657797281 0.81487007403} Si41 64 0.0 1
8 {} {0.862014230677 0.589947604069 0.0440575307293} O13 65 0.0 1
1 {} {0.762953087024 0.59385720418 0.105253712324} H12 66 0.0 1
8 {} {0.593447706459 0.596535362901 0.742162721978} O14 67 0.0 1
14 {} {0.600715436538 0.660429446433 0.743215824835} Si42 68 0.0 1
8 {} {0.834317333308 0.17737818738 0.0409547848723} O15 69 0.0 1
1 {} {0.433259534999 0.17388493146 0.101205645094} H13 70 0.0 1
8 {} {0.584195633807 0.17882390433 0.714549702117} O16 71 0.0 1
1 {} {0.683514598459 0.175374301144 0.654472985966} H14 72 0.0 1
7 {} {0.460231910687 0.686903685267 0.634995790646} N 73 0.0 1
1 {} {0.445464316249 0.745833754081 0.646290846686} H16 74 0.0 1
9 {} {0.796161961324 0.677729897241 0.721302060749} F4 75 0.0 1
9 {} {0.317839848761 0.681436229943 0.388226371818} F5 76 0.0 1
9 {} {0.547458124911 0.680568176731 0.876386009359} F3 77 0.0 1
9 {} {0.142831452406 0.66566646602 0.569038120181} F1 78 0.0 1
9 {} {0.433020024914 0.788517354627 0.662893372801} F2 79 0.0 1
9 {} {0.559465717629 0.71074661816 0.496271393585} F6 80 0.0 1
@end
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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}}}
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@data
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@end
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Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key int 0
Order int 0
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@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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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end