./iterations/neb0_image08_iter45.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 {} {0.8493380565 0.307674369947 0.0628069553594} Si1 1 0.0 1
14 {} {0.849971059305 0.385160961674 0.444430222635} Si2 2 0.0 1
14 {} {0.0992517549507 0.307453389779 0.192709817635} Si3 3 0.0 1
14 {} {0.0993986208911 0.383441780107 0.317806896573} Si4 4 0.0 1
14 {} {0.85850478119 0.542100314461 0.438595481836} Si5 5 0.0 1
14 {} {0.105279031352 0.538249522079 0.306892220143} Si6 6 0.0 1
14 {} {0.849614242161 0.458661525069 0.0661287607327} Si7 7 0.0 1
14 {} {0.845580537877 0.229754013997 0.442180984354} Si8 8 0.0 1
14 {} {0.100185964786 0.458788913455 0.193612442952} Si9 9 0.0 1
14 {} {0.0953845095779 0.229022002998 0.313742967214} Si10 10 0.0 1
8 {} {0.362946133232 0.595422840808 0.516868279568} O1 11 0.0 1
14 {} {0.350488727607 0.662117083439 0.517452797266} Si11 12 0.0 1
8 {} {0.112312227885 0.58940401086 0.209076391424} O2 13 0.0 1
1 {} {0.0120904424953 0.593900877322 0.149556835951} H1 14 0.0 1
8 {} {0.334673539484 0.178179755422 0.540612129308} O3 15 0.0 1
1 {} {0.933515243619 0.17515177374 0.601161803157} H2 16 0.0 1
8 {} {0.0843246788994 0.17730337457 0.215927895359} O4 17 0.0 1
1 {} {0.183259134019 0.173753256185 0.155814783219} H3 18 0.0 1
14 {} {0.849725271544 0.308007701844 0.564981808047} Si12 19 0.0 1
14 {} {0.849716507728 0.384250131791 0.938904724044} Si13 20 0.0 1
14 {} {0.0996103819556 0.309173097537 0.694258413553} Si14 21 0.0 1
14 {} {0.1003508708 0.387725508689 0.8127913659} Si15 22 0.0 1
14 {} {0.851095857249 0.537245735576 0.950812675728} Si16 23 0.0 1
14 {} {0.101814888642 0.543157253762 0.822199351332} Si17 24 0.0 1
14 {} {0.850872167763 0.464089469099 0.561222669639} Si18 25 0.0 1
14 {} {0.845587241296 0.229032108952 0.942606307998} Si19 26 0.0 1
14 {} {0.100490448061 0.466566791741 0.691501413651} Si20 27 0.0 1
14 {} {0.0957514610898 0.230134547098 0.814951003206} Si21 28 0.0 1
8 {} {0.364113749084 0.588958800881 0.0468315195261} O5 29 0.0 1
1 {} {0.263672047199 0.594043272305 0.106185575398} H4 30 0.0 1
8 {} {0.120029268698 0.603634511595 0.778949977602} O6 31 0.0 1
1 {} {0.0912001589649 0.624213733226 0.704913909038} H5 32 0.0 1
8 {} {0.334521370358 0.177522679011 0.0410919109914} O7 33 0.0 1
1 {} {0.933519114853 0.173900609054 0.101039749133} H6 34 0.0 1
8 {} {0.0846536441297 0.179543120306 0.71400455774} O8 35 0.0 1
1 {} {0.184140206173 0.175763808891 0.654262715393} H7 36 0.0 1
14 {} {0.349225548184 0.307729575029 0.0628250598296} Si22 37 0.0 1
14 {} {0.34943810208 0.385890389851 0.444327740225} Si23 38 0.0 1
14 {} {0.599285442244 0.307823790014 0.19260847764} Si24 39 0.0 1
14 {} {0.600021337954 0.383732371242 0.318389410624} Si25 40 0.0 1
14 {} {0.356424566697 0.541948995428 0.433663244814} Si26 41 0.0 1
14 {} {0.607838917956 0.539873044771 0.309037059987} Si27 42 0.0 1
14 {} {0.352258138251 0.458597054841 0.0680302760489} Si28 43 0.0 1
14 {} {0.345394622614 0.229629069004 0.441991191606} Si29 44 0.0 1
14 {} {0.602359638685 0.459782712645 0.196335696078} Si30 45 0.0 1
14 {} {0.595549414699 0.229409019762 0.313867073156} Si31 46 0.0 1
8 {} {0.868571992627 0.591596859252 0.535623216924} O9 47 0.0 1
1 {} {0.94602596586 0.622423534257 0.525093263278} H8 48 0.0 1
8 {} {0.615294033801 0.59104227592 0.211585239192} O10 49 0.0 1
1 {} {0.514267170381 0.59492457497 0.152565476219} H9 50 0.0 1
8 {} {0.834410562892 0.178383260875 0.540947520153} O11 51 0.0 1
1 {} {0.433704859872 0.174698267341 0.600768615983} H10 52 0.0 1
8 {} {0.584718021102 0.177767964313 0.215850407252} O12 53 0.0 1
1 {} {0.683639095338 0.174172456824 0.155739607877} H11 54 0.0 1
14 {} {0.349034930648 0.308184627536 0.564477932163} Si32 55 0.0 1
14 {} {0.350403881889 0.384466479422 0.939603906039} Si33 56 0.0 1
14 {} {0.599204276662 0.308463873274 0.693579145242} Si34 57 0.0 1
14 {} {0.599789837042 0.386468452705 0.812541007813} Si35 58 0.0 1
14 {} {0.351620456097 0.536839666166 0.952682293184} Si36 59 0.0 1
14 {} {0.599800002039 0.540569430788 0.821379291381} Si37 60 0.0 1
14 {} {0.350735817374 0.465383717678 0.560811391259} Si38 61 0.0 1
14 {} {0.345780634947 0.229019527859 0.942721498007} Si39 62 0.0 1
14 {} {0.60054652195 0.464766457384 0.691447309515} Si40 63 0.0 1
14 {} {0.595595833949 0.2297480226 0.814684198797} Si41 64 0.0 1
8 {} {0.861041062202 0.58974114516 0.0444574116102} O13 65 0.0 1
1 {} {0.762185673687 0.594548528282 0.105147625257} H12 66 0.0 1
8 {} {0.597470640407 0.59634544542 0.745611160317} O14 67 0.0 1
14 {} {0.590329504709 0.661569912078 0.747312856963} Si42 68 0.0 1
8 {} {0.834596844165 0.177522046276 0.0409261611149} O15 69 0.0 1
1 {} {0.433466232052 0.174019135652 0.101215390235} H13 70 0.0 1
8 {} {0.584537484588 0.178918875496 0.714422024153} O16 71 0.0 1
1 {} {0.683800630089 0.17540524682 0.654408724737} H14 72 0.0 1
7 {} {0.437999152601 0.6886522957 0.6534052507} N 73 0.0 1
1 {} {0.436426000653 0.753152579429 0.658007830248} H16 74 0.0 1
9 {} {0.785887499467 0.679430082646 0.718511892853} F4 75 0.0 1
9 {} {0.274616429109 0.680552710655 0.382528476144} F5 76 0.0 1
9 {} {0.551383082288 0.678935240976 0.886596418692} F3 77 0.0 1
9 {} {0.141605139387 0.664166562463 0.575764264217} F1 78 0.0 1
9 {} {0.43616424129 0.78999618886 0.658484714062} F2 79 0.0 1
9 {} {0.556610145028 0.675640190899 0.467387299371} 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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Key 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
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Name string {{}}
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@data
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