iterations/neb0_image09_iter62.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_image09
@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 {} {0.225475897037 0.524540773815 0.346983965751} C1 1 1
14 {} {0.277523695748 0.486720872354 0.305810616825} Si1 2 1
14 {} {0.180254422635 0.533907422461 0.266491067142} Si2 3 1
8 {} {0.293548932304 0.51567090598 0.207345178645} O1 4 1
8 {} {0.30846465843 0.517023896118 0.391045357219} O2 5 1
6 {} {0.280797574367 0.393677459488 0.300757068772} C2 6 1
6 {} {0.150665230516 0.453007032549 0.248898580228} C3 7 1
8 {} {0.206298307632 0.561271120754 0.17484084011} O3 8 1
8 {} {0.14528702771 0.593997397691 0.295931932337} O4 9 1
14 {} {0.362652921813 0.530634321072 0.382117015664} Si3 10 1
7 {} {0.391236396156 0.454417804597 0.396017157633} N1 11 1
14 {} {0.43864390531 0.462982170965 0.320759772725} Si4 12 1
14 {} {0.383053409766 0.412095768158 0.50190849341} Si5 13 1
7 {} {0.35898354044 0.456047124826 0.588551829484} N2 14 1
7 {} {0.43014810491 0.535265168539 0.261969442738} N3 15 1
1 {} {0.216685270584 0.495727527495 0.40680400777} H1 16 1
1 {} {0.237287637683 0.573648441587 0.370024399956} H2 17 1
1 {} {0.270200712456 0.541054013136 0.175909161612} H3 18 1
1 {} {0.275597984967 0.37067193968 0.366701173808} H4 19 1
1 {} {0.31281328612 0.375329113602 0.274220316103} H5 20 1
1 {} {0.254382520082 0.375626136362 0.255226188643} H6 21 1
1 {} {0.12414870786 0.459078365777 0.199016151589} H7 22 1
1 {} {0.135361002203 0.436402819072 0.311849873136} H8 23 1
1 {} {0.172997514459 0.41275592727 0.226271769103} H9 24 1
1 {} {0.187588468548 0.582981288828 0.130208461121} H10 25 1
1 {} {0.117643323066 0.578919166128 0.323580748404} H11 26 1
1 {} {0.368132438849 0.55567138222 0.272877032048} H12 27 1
1 {} {0.375537442766 0.585107880042 0.438576063476} H13 28 1
1 {} {0.479925673367 0.469480635297 0.374351988993} H14 29 1
1 {} {0.439018313251 0.393598042864 0.259366745534} H15 30 1
1 {} {0.352524507936 0.357711252262 0.487114549453} H16 31 1
1 {} {0.424569615134 0.388087933029 0.540831014534} H17 32 1
1 {} {0.32773205721 0.473812913248 0.586812594154} H18 33 1
1 {} {0.37476498824 0.48519153206 0.634258171798} H19 34 1
1 {} {0.440586756793 0.58288362935 0.297544404145} H20 35 1
1 {} {0.369551722885 0.617045043386 0.277439532891} H21 36 1
6 {} {0.663686281576 0.648772472455 0.465644940516} C4 37 1
14 {} {0.615163463388 0.578077499557 0.445262858586} Si6 38 1
14 {} {0.641311469892 0.733118053826 0.417234225496} Si7 39 1
8 {} {0.580057925366 0.59591641262 0.365706627047} O5 40 1
8 {} {0.639328140974 0.500690153934 0.4404490375} O6 41 1
6 {} {0.582751478374 0.574844302805 0.550827039081} C5 42 1
6 {} {0.586211410229 0.773245400892 0.46301412025} C6 43 1
8 {} {0.629961416943 0.721815743328 0.309457139593} O7 44 1
8 {} {0.678073384569 0.796434461392 0.423534889653} O8 45 1
14 {} {0.629031787865 0.422996767337 0.41392591637} Si8 46 1
7 {} {0.578863127197 0.378601442853 0.433842703316} N4 47 1
14 {} {0.557982866176 0.325503485564 0.345078225678} Si9 48 1
14 {} {0.555126557711 0.368333411455 0.540360499333} Si10 49 1
7 {} {0.592312023658 0.385078090488 0.62636763573} N5 50 1
7 {} {0.591466805647 0.261555952093 0.304303623599} N6 51 1
1 {} {0.661631246281 0.656918593277 0.539107951607} H22 52 1
1 {} {0.700231642765 0.65990280312 0.474496126423} H23 53 1
1 {} {0.589247394035 0.622405115953 0.30864960018} H24 54 1
1 {} {0.595618758333 0.615558076585 0.590312902136} H25 55 1
1 {} {0.576791793643 0.535589724995 0.605148109875} H26 56 1
1 {} {0.547522757729 0.57422171644 0.529864312536} H27 57 1
1 {} {0.583058017841 0.823448298463 0.433063848979} H28 58 1
1 {} {0.584823404035 0.782207133882 0.534985749902} H29 59 1
1 {} {0.553868487134 0.749945901697 0.446338151491} H30 60 1
1 {} {0.631400406307 0.756262492112 0.263703377252} H31 61 1
1 {} {0.680287887613 0.817861225134 0.480177042821} H32 62 1
1 {} {0.633864312273 0.414409758788 0.315780231165} H33 63 1
1 {} {0.664879313535 0.391922285574 0.465406503664} H34 64 1
1 {} {0.516248814423 0.291242204211 0.376299835716} H35 65 1
1 {} {0.548751465481 0.366959610489 0.264283244593} H36 66 1
1 {} {0.519513278548 0.41790683138 0.561573721251} H37 67 1
1 {} {0.536472698504 0.298706565758 0.549363467822} H38 68 1
1 {} {0.594923071907 0.432977011533 0.643998812112} H39 69 1
1 {} {0.620768325323 0.358769207829 0.642646296034} H40 70 1
1 {} {0.615820233344 0.271704803924 0.25921809162} H41 71 1
1 {} {0.600542475841 0.221355970212 0.341968412017} 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
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 {{}}
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
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@data
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