iterations/neb0_image07_iter72.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_image07
@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 {} {0.216385587664 0.526196426019 0.329448399314} C1 1 1
14 {} {0.26971827979 0.488551207195 0.286990946472} Si1 2 1
14 {} {0.170182765778 0.535223711441 0.248464032151} Si2 3 1
8 {} {0.283736239011 0.524178958639 0.191462624302} O1 4 1
8 {} {0.309407791936 0.506413696857 0.360345110838} O2 5 1
6 {} {0.268699670352 0.396179127392 0.279504197836} C2 6 1
6 {} {0.138390268149 0.455352326087 0.230020874201} C3 7 1
8 {} {0.194452664762 0.560288190188 0.152682220584} O3 8 1
8 {} {0.134318887206 0.596712405772 0.273580524152} O4 9 1
14 {} {0.362423841885 0.53952659706 0.366205671391} Si3 10 1
7 {} {0.39761901625 0.47515473273 0.412086134737} N1 11 1
14 {} {0.455752153835 0.475654715674 0.374610809396} Si4 12 1
14 {} {0.376452405928 0.421366845455 0.491166298594} Si5 13 1
7 {} {0.347193719523 0.462391387521 0.573176420167} N2 14 1
7 {} {0.494165364316 0.551867174404 0.379530961444} N3 15 1
1 {} {0.204814372282 0.497598085347 0.388002459911} H1 16 1
1 {} {0.224236131772 0.577295575559 0.353222722279} H2 17 1
1 {} {0.257869224118 0.542783139713 0.159513298944} H3 18 1
1 {} {0.263839570382 0.373949942137 0.345798765868} H4 19 1
1 {} {0.300626397116 0.377933227311 0.253157435796} H5 20 1
1 {} {0.242290880599 0.379158577497 0.235529678826} H6 21 1
1 {} {0.1116830352 0.460987499803 0.179650363087} H7 22 1
1 {} {0.122964658129 0.436984215319 0.292609912159} H8 23 1
1 {} {0.161362439403 0.415678948868 0.206341184862} H9 24 1
1 {} {0.176793420125 0.583534758504 0.11061028267} H10 25 1
1 {} {0.106559364475 0.584994889795 0.300256462873} H11 26 1
1 {} {0.375251268427 0.558137061998 0.272959503094} H12 27 1
1 {} {0.360515391417 0.597178197029 0.424277293985} H13 28 1
1 {} {0.477866542436 0.41167970929 0.426529462471} H14 29 1
1 {} {0.455976524721 0.474263338371 0.2778322329} H15 30 1
1 {} {0.345478424986 0.373337943905 0.44396943146} H16 31 1
1 {} {0.417281201466 0.388117799508 0.52443857086} H17 32 1
1 {} {0.314657672261 0.474931527671 0.559782572398} H18 33 1
1 {} {0.365885112905 0.489263485577 0.616678272513} H19 34 1
1 {} {0.50832978094 0.571184534121 0.325894333171} H20 35 1
1 {} {0.496139790907 0.5740902778 0.457689769844} H21 36 1
6 {} {0.635876176337 0.646479379568 0.4843837343} C4 37 1
14 {} {0.601836765197 0.575165981228 0.433219256072} Si6 38 1
14 {} {0.637540761737 0.729458980718 0.436705570671} Si7 39 1
8 {} {0.604153628018 0.58106576616 0.316796913452} O5 40 1
8 {} {0.619804355994 0.497854033251 0.45596426651} O6 41 1
6 {} {0.539412907138 0.582359036876 0.471315220314} C5 42 1
6 {} {0.59348794672 0.776358911434 0.484290963408} C6 43 1
8 {} {0.63750532434 0.712658743052 0.329071602732} O7 44 1
8 {} {0.686246385966 0.760872297874 0.456561760044} O8 45 1
14 {} {0.633732726851 0.419179838211 0.432691774942} Si8 46 1
7 {} {0.587625936522 0.369769090658 0.448272150898} N4 47 1
14 {} {0.571054738777 0.322366040703 0.364670478017} Si9 48 1
14 {} {0.563657782018 0.369738096337 0.558068663716} Si10 49 1
7 {} {0.598752513531 0.386475198211 0.643306815682} N5 50 1
7 {} {0.604355794409 0.259351553421 0.325463848926} N6 51 1
1 {} {0.634917384347 0.640069609526 0.558222091532} H22 52 1
1 {} {0.666768071439 0.610279879198 0.461331240648} H23 53 1
1 {} {0.617003243714 0.629046474526 0.302536877306} H24 54 1
1 {} {0.535498887915 0.562265688766 0.546021244528} H25 55 1
1 {} {0.519482619612 0.550037418036 0.431417550721} H26 56 1
1 {} {0.528210290343 0.642648481747 0.467121082461} H27 57 1
1 {} {0.593634877194 0.825544315596 0.453765527207} H28 58 1
1 {} {0.595642831948 0.781178660252 0.557049666506} H29 59 1
1 {} {0.562674203802 0.750507174022 0.468060517446} H30 60 1
1 {} {0.644805112814 0.752598332596 0.294570143471} H31 61 1
1 {} {0.688731564038 0.800865830384 0.498316042974} H32 62 1
1 {} {0.6460681628 0.418724578078 0.334663700124} H33 63 1
1 {} {0.672705759928 0.402485172012 0.485566987799} H34 64 1
1 {} {0.528006979397 0.290999608342 0.395203393406} H35 65 1
1 {} {0.560815400506 0.364791489848 0.282179065661} H36 66 1
1 {} {0.526729551201 0.416489047661 0.559822238541} H37 67 1
1 {} {0.547211761076 0.298385163937 0.567725230801} H38 68 1
1 {} {0.605661719017 0.434741419383 0.658256046427} H39 69 1
1 {} {0.625657102931 0.35646173588 0.655438721096} H40 70 1
1 {} {0.629096289222 0.270102726633 0.280967492613} H41 71 1
1 {} {0.613992445973 0.221787020585 0.366771093854} 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
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ToCartesians double {{{10.0 0.0 0.0} {0.0 10.0 0.0} {0.0 0.0 10.0}}}
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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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Type string atom
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