iterations/neb0_image05_iter40.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image05
@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 {} {0.84860768582 0.307348191179 0.0636421028129} Si1 1 0.0 1
14 {} {0.849302060818 0.385141643243 0.443820183862} Si2 2 0.0 1
14 {} {0.0985821231839 0.307197047959 0.192247456803} Si3 3 0.0 1
14 {} {0.0986905011962 0.383377038489 0.318352473909} Si4 4 0.0 1
14 {} {0.855385717099 0.540656095045 0.436210978943} Si5 5 0.0 1
14 {} {0.103157201213 0.53745591766 0.30790414203} Si6 6 0.0 1
14 {} {0.84926017461 0.458788720703 0.0655765626085} Si7 7 0.0 1
14 {} {0.845128808189 0.229506322886 0.441926467528} Si8 8 0.0 1
14 {} {0.0995946102422 0.45853877925 0.191531608813} Si9 9 0.0 1
14 {} {0.0949667611166 0.228742010713 0.314145983549} Si10 10 0.0 1
8 {} {0.354885099635 0.592710460098 0.520186075629} O1 11 0.0 1
14 {} {0.327504461876 0.655720245116 0.519042847745} Si11 12 0.0 1
8 {} {0.111490690786 0.590151943179 0.212131433622} O2 13 0.0 1
1 {} {0.0122873987198 0.593173876196 0.150998798056} H1 14 0.0 1
8 {} {0.334178659443 0.177868661369 0.540887206685} O3 15 0.0 1
1 {} {0.933244912481 0.175033324581 0.601532128722} H2 16 0.0 1
8 {} {0.0838729922163 0.176908629209 0.216063857785} O4 17 0.0 1
1 {} {0.182876421605 0.173615299848 0.155791200606} H3 18 0.0 1
14 {} {0.849030776934 0.307832306185 0.565331011792} Si12 19 0.0 1
14 {} {0.849203734855 0.383830417987 0.938309695233} Si13 20 0.0 1
14 {} {0.0989219838803 0.308447438095 0.693244711575} Si14 21 0.0 1
14 {} {0.0996658361089 0.38674487556 0.813572745973} Si15 22 0.0 1
14 {} {0.849354214887 0.537839656991 0.947231644805} Si16 23 0.0 1
14 {} {0.102194924257 0.541492575025 0.824846812346} Si17 24 0.0 1
14 {} {0.850466282023 0.463900808786 0.563459757561} Si18 25 0.0 1
14 {} {0.845084065014 0.228718923517 0.942448173021} Si19 26 0.0 1
14 {} {0.0989705611574 0.465850478925 0.692218640584} Si20 27 0.0 1
14 {} {0.0952116767886 0.229607510859 0.815201502904} Si21 28 0.0 1
8 {} {0.363394737744 0.589108341318 0.046205960355} O5 29 0.0 1
1 {} {0.263194070249 0.59342886264 0.105545526613} H4 30 0.0 1
8 {} {0.13925867617 0.601622419372 0.758670303558} O6 31 0.0 1
1 {} {0.0375652239367 0.620811645001 0.728956993588} H5 32 0.0 1
8 {} {0.334001707885 0.17699768814 0.0409820472573} O7 33 0.0 1
1 {} {0.933055948783 0.173726699596 0.101207103388} H6 34 0.0 1
8 {} {0.0842189295489 0.178706764131 0.714520436385} O8 35 0.0 1
1 {} {0.183642411501 0.175370690947 0.654432370008} H7 36 0.0 1
14 {} {0.348743052406 0.307365751817 0.0636927257117} Si22 37 0.0 1
14 {} {0.348927832204 0.385262956343 0.443313334857} Si23 38 0.0 1
14 {} {0.598666695868 0.307378264714 0.192299474383} Si24 39 0.0 1
14 {} {0.599585473837 0.383439065733 0.318800854844} Si25 40 0.0 1
14 {} {0.354510656332 0.537895080512 0.430898266672} Si26 41 0.0 1
14 {} {0.606721674897 0.538472578953 0.309216167019} Si27 42 0.0 1
14 {} {0.350936949377 0.458455630676 0.0677028553284} Si28 43 0.0 1
14 {} {0.345034918013 0.229333087532 0.441727137953} Si29 44 0.0 1
14 {} {0.600859076854 0.459123149419 0.193534882489} Si30 45 0.0 1
14 {} {0.59511473972 0.228980461444 0.314228998381} Si31 46 0.0 1
8 {} {0.852427642255 0.593837741133 0.52906728795} O9 47 0.0 1
1 {} {0.941927408863 0.620789470552 0.519573786468} H8 48 0.0 1
8 {} {0.613463531281 0.590830193658 0.212650620164} O10 49 0.0 1
1 {} {0.513347563592 0.593444031092 0.151968122537} H9 50 0.0 1
8 {} {0.833998955656 0.178112129405 0.541234818847} O11 51 0.0 1
1 {} {0.433330203631 0.174696134846 0.601204453462} H10 52 0.0 1
8 {} {0.584192439638 0.177184439349 0.216037005648} O12 53 0.0 1
1 {} {0.683121233868 0.173853771224 0.155717199497} H11 54 0.0 1
14 {} {0.348588458468 0.307768007664 0.565051846634} Si32 55 0.0 1
14 {} {0.349784232795 0.384006915119 0.938930432461} Si33 56 0.0 1
14 {} {0.598742866333 0.308142633575 0.692737766079} Si34 57 0.0 1
14 {} {0.599298760353 0.386104930935 0.813243813319} Si35 58 0.0 1
14 {} {0.348016766888 0.536562146896 0.950876526534} Si36 59 0.0 1
14 {} {0.595665151518 0.539679767476 0.824321807019} Si37 60 0.0 1
14 {} {0.349310025238 0.46382959326 0.564508737613} Si38 61 0.0 1
14 {} {0.345167756786 0.228703596054 0.942573932924} Si39 62 0.0 1
14 {} {0.600224820112 0.46455186349 0.690809286723} Si40 63 0.0 1
14 {} {0.595052384646 0.229445085693 0.815059119477} Si41 64 0.0 1
8 {} {0.861366303074 0.590104782306 0.0442236986439} O13 65 0.0 1
1 {} {0.762094413168 0.593801588952 0.105076739069} H12 66 0.0 1
8 {} {0.590033320354 0.595938038216 0.74165811526} O14 67 0.0 1
14 {} {0.607722559152 0.659249194223 0.735812541531} Si42 68 0.0 1
8 {} {0.834105079901 0.177034310829 0.0408859608877} O15 69 0.0 1
1 {} {0.432988666754 0.173749258113 0.101274505504} H13 70 0.0 1
8 {} {0.584063421743 0.178418411868 0.714737032325} O16 71 0.0 1
1 {} {0.683418888092 0.175215387037 0.654547593786} H14 72 0.0 1
7 {} {0.483211761446 0.686827866075 0.612881208114} N 73 0.0 1
1 {} {0.427258373379 0.752945173254 0.658983491832} H16 74 0.0 1
9 {} {0.806557035274 0.678361202372 0.71839813258} F4 75 0.0 1
9 {} {0.342731818975 0.679043326417 0.382316934252} F5 76 0.0 1
9 {} {0.545926972899 0.682838640691 0.865737471795} F3 77 0.0 1
9 {} {0.130509924745 0.6706704959 0.562625888041} F1 78 0.0 1
9 {} {0.416082640024 0.791359227621 0.680971439418} F2 79 0.0 1
9 {} {0.593758124705 0.715656618475 0.534762359262} 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
@end
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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
@data
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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