iterations/neb0_image08_iter66.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_image08
@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 {} {0.226055111819 0.524461808677 0.346061245239} C1 1 1
14 {} {0.278479903125 0.486722725213 0.304624750666} Si1 2 1
14 {} {0.180521758356 0.533744602168 0.266194089398} Si2 3 1
8 {} {0.293383152651 0.516476082537 0.206064723278} O1 4 1
8 {} {0.310354646104 0.513810737716 0.387210948288} O2 5 1
6 {} {0.280119723025 0.393642783841 0.299559715166} C2 6 1
6 {} {0.149999868123 0.45342507727 0.247919864899} C3 7 1
8 {} {0.20575303502 0.561358258029 0.173331217288} O3 8 1
8 {} {0.145055386042 0.593841779052 0.295456439888} O4 9 1
14 {} {0.363619708138 0.533118484578 0.379580022147} Si3 10 1
7 {} {0.39386768589 0.459743892426 0.404246139347} N1 11 1
14 {} {0.441820876187 0.467397169246 0.332371993837} Si4 12 1
14 {} {0.383690325624 0.414240020859 0.503298929022} Si5 13 1
7 {} {0.358507765272 0.457085826272 0.589197888119} N2 14 1
7 {} {0.432618769858 0.554563787987 0.289798665648} N3 15 1
1 {} {0.216293980404 0.495986647295 0.405773947546} H1 16 1
1 {} {0.236737277067 0.574297775878 0.369731735452} H2 17 1
1 {} {0.269526652782 0.540618881175 0.175528907301} H3 18 1
1 {} {0.274853510127 0.370531637282 0.365271493029} H4 19 1
1 {} {0.311989495978 0.374935191239 0.272978405582} H5 20 1
1 {} {0.253664248615 0.376277327356 0.254320955259} H6 21 1
1 {} {0.123484047241 0.45960836203 0.198070932631} H7 22 1
1 {} {0.134615522064 0.436676422958 0.310870169608} H8 23 1
1 {} {0.172246468766 0.413043687264 0.22519235283} H9 24 1
1 {} {0.187055750952 0.582758383752 0.129154962064} H10 25 1
1 {} {0.117295857713 0.579267071809 0.321673051932} H11 26 1
1 {} {0.368648193883 0.552559427893 0.283811091041} H12 27 1
1 {} {0.374297076255 0.588904599551 0.439375717871} H13 28 1
1 {} {0.482670405284 0.462413868868 0.388091374525} H14 29 1
1 {} {0.444989016517 0.407400622534 0.261731512399} H15 30 1
1 {} {0.352909959773 0.360557741339 0.479960905982} H16 31 1
1 {} {0.425486915494 0.387233080642 0.541662130775} H17 32 1
1 {} {0.326471509109 0.47372863135 0.582815902601} H18 33 1
1 {} {0.374787094798 0.486331931731 0.6344854297} H19 34 1
1 {} {0.461382552958 0.579260198109 0.314113100746} H20 35 1
1 {} {0.405047166933 0.587147021611 0.292948458029} H21 36 1
6 {} {0.657612259721 0.649761097341 0.466878193294} C4 37 1
14 {} {0.614182311683 0.579193250668 0.441640071675} Si6 38 1
14 {} {0.638274675132 0.733171313223 0.418299908629} Si7 39 1
8 {} {0.581827630834 0.593960229642 0.350764498578} O5 40 1
8 {} {0.632957504701 0.501076967384 0.44077101969} O6 41 1
6 {} {0.572527753946 0.580655055131 0.538988246869} C5 42 1
6 {} {0.585490386917 0.774579837392 0.463957031772} C6 43 1
8 {} {0.630002431642 0.719277758112 0.310127017185} O7 44 1
8 {} {0.678754120995 0.788333942876 0.427690333909} O8 45 1
14 {} {0.627848573512 0.422365978588 0.415182553464} Si8 46 1
7 {} {0.578231821505 0.376125290673 0.432087877223} N4 47 1
14 {} {0.55827259383 0.325372274064 0.346020179768} Si9 48 1
14 {} {0.554933308484 0.368578463201 0.541422206974} Si10 49 1
7 {} {0.591373769674 0.385809750418 0.626580257115} N5 50 1
7 {} {0.591868959384 0.261275223507 0.305366939611} N6 51 1
1 {} {0.651486419933 0.652229418731 0.539375114018} H22 52 1
1 {} {0.693818813207 0.648973151724 0.467892557616} H23 53 1
1 {} {0.592599945363 0.622776617917 0.302476558699} H24 54 1
1 {} {0.584160364969 0.609553631671 0.593897855568} H25 55 1
1 {} {0.568236120636 0.527915525777 0.568023864279} H26 56 1
1 {} {0.540687168956 0.592833231458 0.510667336172} H27 57 1
1 {} {0.583128519918 0.824952893465 0.434092224476} H28 58 1
1 {} {0.58513495724 0.782861772719 0.536322022027} H29 59 1
1 {} {0.553269972915 0.751155108494 0.447752715707} H30 60 1
1 {} {0.63234203144 0.755518784334 0.267365852103} H31 61 1
1 {} {0.679942683555 0.814407693319 0.482148787474} H32 62 1
1 {} {0.634455275898 0.415673759939 0.316501603991} H33 63 1
1 {} {0.664717537419 0.394745874297 0.467377483061} H34 64 1
1 {} {0.516579525727 0.291533113972 0.377198149828} H35 65 1
1 {} {0.549199928582 0.366770798228 0.265055111572} H36 66 1
1 {} {0.518448111203 0.417680483028 0.556842726577} H37 67 1
1 {} {0.536375040325 0.298761486566 0.549889296131} H38 68 1
1 {} {0.594751775291 0.434009055077 0.643405025137} H39 69 1
1 {} {0.61861010562 0.359254432446 0.641491399789} H40 70 1
1 {} {0.616383061053 0.271869501971 0.259736369377} H41 71 1
1 {} {0.600892015956 0.221118643958 0.344040400374} 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}}}
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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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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Criteria string {{}}
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
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@data
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