iterations/neb0_image03_iter9.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_image03
@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 {} {0.207665514463 0.528243092047 0.314032328277} C1 1 1
14 {} {0.261591434049 0.491259294873 0.272285606103} Si1 2 1
14 {} {0.160997892928 0.536715587027 0.232980423885} Si2 3 1
8 {} {0.27416667182 0.524291239969 0.174428984763} O1 4 1
8 {} {0.301631384118 0.511506996863 0.343106674594} O2 5 1
6 {} {0.259631677153 0.398101100854 0.265194317523} C2 6 1
6 {} {0.129436730041 0.457017643686 0.215284105472} C3 7 1
8 {} {0.185519091579 0.562543219489 0.138753069695} O3 8 1
8 {} {0.125671868286 0.597856309339 0.260014294751} O4 9 1
14 {} {0.353114655556 0.540512511276 0.348372797354} Si3 10 1
7 {} {0.387837469707 0.477557452942 0.389918135803} N1 11 1
14 {} {0.442154876344 0.475909746237 0.348838544645} Si4 12 1
14 {} {0.3674431626 0.423344729309 0.472676706662} Si5 13 1
7 {} {0.338301249378 0.461111983764 0.558101922051} N2 14 1
7 {} {0.464032905474 0.555601915573 0.354935020653} N3 15 1
1 {} {0.196081962783 0.499621237118 0.372479241909} H1 16 1
1 {} {0.215540148472 0.579064839817 0.33817406441} H2 17 1
1 {} {0.24868704825 0.544479048427 0.143630432386} H3 18 1
1 {} {0.254489944966 0.37507362765 0.330996151154} H4 19 1
1 {} {0.291351249006 0.379022465283 0.238461848499} H5 20 1
1 {} {0.232874351123 0.380968080301 0.220525501967} H6 21 1
1 {} {0.10292839336 0.463227364225 0.165227242145} H7 22 1
1 {} {0.113899972372 0.439273765859 0.277484716849} H8 23 1
1 {} {0.151853020834 0.417210260445 0.191676777673} H9 24 1
1 {} {0.16699541739 0.585642444217 0.0955990631707} H10 25 1
1 {} {0.0972689526173 0.585508920912 0.286037211165} H11 26 1
1 {} {0.369453840647 0.560425179763 0.258509335665} H12 27 1
1 {} {0.351940552963 0.599266614399 0.409302676709} H13 28 1
1 {} {0.466263352834 0.423626218616 0.401593272782} H14 29 1
1 {} {0.444357745459 0.458626941653 0.252279898784} H15 30 1
1 {} {0.335966728391 0.374187146006 0.432428770743} H16 31 1
1 {} {0.406908065097 0.389076032659 0.511976725312} H17 32 1
1 {} {0.306689146493 0.477638767785 0.547176873612} H18 33 1
1 {} {0.354292319877 0.491559034283 0.60209982855} H19 34 1
1 {} {0.487073060055 0.57063016202 0.309369439186} H20 35 1
1 {} {0.469901511406 0.577879056488 0.414728588888} H21 36 1
6 {} {0.652515284397 0.637566543682 0.49864306016} C4 37 1
14 {} {0.613068142055 0.573789469344 0.450753349203} Si6 38 1
14 {} {0.650194869752 0.724253749289 0.453812046113} Si7 39 1
8 {} {0.610651515387 0.582049190249 0.341031118468} O5 40 1
8 {} {0.632788720316 0.499045409042 0.475050753888} O6 41 1
6 {} {0.556049691061 0.579901794618 0.500111498516} C5 42 1
6 {} {0.602593179704 0.774698571387 0.498525923239} C6 43 1
8 {} {0.645942287582 0.713447652543 0.343275529289} O7 44 1
8 {} {0.697750498347 0.765609678303 0.469473552504} O8 45 1
14 {} {0.64329013412 0.421129384164 0.447103069396} Si8 46 1
7 {} {0.59802543842 0.369012620048 0.465544328945} N4 47 1
14 {} {0.57845669002 0.319586050726 0.376673923843} Si9 48 1
14 {} {0.573229166164 0.365586859363 0.571321716298} Si10 49 1
7 {} {0.608607831886 0.38441462541 0.658792414569} N5 50 1
7 {} {0.613424028863 0.257075941609 0.339392613024} N6 51 1
1 {} {0.648391453516 0.639128487686 0.571726996516} H22 52 1
1 {} {0.686578034794 0.618853934058 0.486187444027} H23 53 1
1 {} {0.623047733165 0.624391620949 0.319240858028} H24 54 1
1 {} {0.556104743442 0.569995855015 0.572162976006} H25 55 1
1 {} {0.534135336497 0.54288375297 0.468222588958} H26 56 1
1 {} {0.541535423524 0.629821863925 0.489010512381} H27 57 1
1 {} {0.601808030589 0.82511641753 0.469099341383} H28 58 1
1 {} {0.604618579281 0.780221509079 0.571480999925} H29 59 1
1 {} {0.570503870908 0.750548379975 0.483324417271} H30 60 1
1 {} {0.653888009832 0.750892835421 0.305305580894} H31 61 1
1 {} {0.698114463972 0.800634713202 0.514049301401} H32 62 1
1 {} {0.654873996423 0.416087645393 0.350382062774} H33 63 1
1 {} {0.682539025912 0.400763351138 0.501967543042} H34 64 1
1 {} {0.536668464568 0.287763019797 0.409579149633} H35 65 1
1 {} {0.570263304057 0.362600658886 0.297132161112} H36 66 1
1 {} {0.536134284518 0.415000538229 0.578024340613} H37 67 1
1 {} {0.556150269342 0.296166677174 0.58348675011} H38 68 1
1 {} {0.615109997369 0.433008427447 0.673622207141} H39 69 1
1 {} {0.635569015052 0.35530258523 0.671838101032} H40 70 1
1 {} {0.638055296398 0.268104486107 0.295163614626} H41 71 1
1 {} {0.622987682626 0.219268596248 0.380615675946} 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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@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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Table string {{}}
Type string atom
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@data
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