iterations/neb0_image01_iter56.sci output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
#MD System 2.0
@Title neb0_image01
@Columns AsymmetricAtom
AtomicNumber int 0
Connections string {{}}
Fractional double {{0.0 0.0 0.0}}
Name string {{}}
Site int 1
WyckoffPosition int -1
@end
@data
6 {} {0.20277749603 0.529210144557 0.305049079654} C1 1 1
14 {} {0.256562220919 0.491616277245 0.263279255653} Si1 2 1
14 {} {0.155903004112 0.537419977422 0.224463450032} Si2 3 1
8 {} {0.2687333771 0.52358202699 0.16475378519} O1 4 1
8 {} {0.296852080437 0.511781066749 0.333332549276} O2 5 1
6 {} {0.254234781175 0.398497795773 0.257079093959} C2 6 1
6 {} {0.124080418744 0.45809639163 0.207028341837} C3 7 1
8 {} {0.180066836018 0.563191643242 0.129660905451} O3 8 1
8 {} {0.120696504403 0.598493435771 0.253281072918} O4 9 1
14 {} {0.348071618217 0.540960244787 0.339921670713} Si3 10 1
7 {} {0.382936315777 0.478906559565 0.382076281983} N1 11 1
14 {} {0.437247272875 0.476820387607 0.341066623558} Si4 12 1
14 {} {0.362448484665 0.424464384881 0.464005216674} Si5 13 1
7 {} {0.33295720077 0.461510076168 0.549623279167} N2 14 1
7 {} {0.459800438416 0.55607822124 0.34715134708} N3 15 1
1 {} {0.19099686279 0.501087197395 0.363714691664} H1 16 1
1 {} {0.210666440444 0.580144738271 0.328684687316} H2 17 1
1 {} {0.243566111859 0.545187628582 0.134756857825} H3 18 1
1 {} {0.248982239196 0.375312751991 0.322849803827} H4 19 1
1 {} {0.285949641305 0.379139676033 0.230359046894} H5 20 1
1 {} {0.227437133861 0.381544213061 0.212245894327} H6 21 1
1 {} {0.0976899411786 0.464744034466 0.156919707325} H7 22 1
1 {} {0.108379884614 0.440749801024 0.269195975322} H8 23 1
1 {} {0.146170551712 0.417889809708 0.18347510083} H9 24 1
1 {} {0.161535379181 0.586897936117 0.0872889002085} H10 25 1
1 {} {0.0923520191715 0.585620341679 0.278032916246} H11 26 1
1 {} {0.364732559678 0.56183764602 0.250246370996} H12 27 1
1 {} {0.346474325851 0.600141596833 0.400970438511} H13 28 1
1 {} {0.461053714386 0.423613349394 0.392998393903} H14 29 1
1 {} {0.439170160119 0.459619052688 0.244348342223} H15 30 1
1 {} {0.331081277564 0.375109871736 0.423311280726} H16 31 1
1 {} {0.401948047881 0.389804975864 0.50337692916} H17 32 1
1 {} {0.301231948214 0.477706364616 0.537894402051} H18 33 1
1 {} {0.348511497562 0.492643888466 0.593183639061} H19 34 1
1 {} {0.482260473447 0.571280762876 0.301232975701} H20 35 1
1 {} {0.465622946977 0.578757097765 0.407150068528} H21 36 1
6 {} {0.65774559235 0.637375484157 0.507090082607} C4 37 1
14 {} {0.618348031124 0.573046055984 0.45996611551} Si6 38 1
14 {} {0.655355707203 0.724027747157 0.461749601895} Si7 39 1
8 {} {0.615980949694 0.580926539262 0.350358918507} O5 40 1
8 {} {0.63857165148 0.498576521607 0.484562528544} O6 41 1
6 {} {0.561015539687 0.578761640214 0.508985984998} C5 42 1
6 {} {0.60759978635 0.77428077828 0.506190745948} C6 43 1
8 {} {0.652492850615 0.712199154454 0.351242159684} O7 44 1
8 {} {0.702636240899 0.766349653236 0.477330309351} O8 45 1
14 {} {0.648736867221 0.420700447643 0.45634807365} Si8 46 1
7 {} {0.603253143415 0.368521484254 0.473800616379} N4 47 1
14 {} {0.583578718297 0.319435618537 0.384876414608} Si9 48 1
14 {} {0.578371643911 0.363989093328 0.580274684287} Si10 49 1
7 {} {0.613413916149 0.383473330134 0.66749514568} N5 50 1
7 {} {0.618133850838 0.256522515242 0.347654747404} N6 51 1
1 {} {0.653950770672 0.638981547006 0.580306828155} H22 52 1
1 {} {0.691817165669 0.61900288228 0.493973446166} H23 53 1
1 {} {0.628331083265 0.623076771213 0.327899205387} H24 54 1
1 {} {0.560714219945 0.569391376358 0.581257320442} H25 55 1
1 {} {0.539024091788 0.541499576606 0.477416648844} H26 56 1
1 {} {0.546304622963 0.628529760948 0.497346395853} H27 57 1
1 {} {0.606759940387 0.824688609303 0.477296234671} H28 58 1
1 {} {0.610050886595 0.779606820804 0.579028299229} H29 59 1
1 {} {0.575450229418 0.750214339385 0.491929178848} H30 60 1
1 {} {0.659754672032 0.750023334559 0.313235307955} H31 61 1
1 {} {0.703010994334 0.80052556502 0.523367362776} H32 62 1
1 {} {0.660202302632 0.415494389458 0.359674950436} H33 63 1
1 {} {0.687821581741 0.399687414164 0.511208510586} H34 64 1
1 {} {0.541557765077 0.287824551849 0.418207080932} H35 65 1
1 {} {0.575382719292 0.362207882694 0.305632764449} H36 66 1
1 {} {0.540759401302 0.412518197214 0.586759212361} H37 67 1
1 {} {0.561954150328 0.294243349338 0.591437367226} H38 68 1
1 {} {0.619904862939 0.43211736613 0.681256860861} H39 69 1
1 {} {0.640620414557 0.354719392122 0.680647194978} H40 70 1
1 {} {0.642504461232 0.267262070328 0.302451305859} H41 71 1
1 {} {0.627385837339 0.218040512623 0.387542285627} H42 72 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}}}
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@data
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Atom2 reference AsymmetricAtom
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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 {{}}
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Table string {{}}
Type string atom
UseColor int 0
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@data
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