iterations/neb0_image07_iter76.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 {} {0.217296431334 0.526142449975 0.330695380566} C1 1 1
14 {} {0.270562548726 0.488478012074 0.288271934064} Si1 2 1
14 {} {0.171048372998 0.535102580245 0.249824099953} Si2 3 1
8 {} {0.284434901247 0.523218224296 0.192141437453} O1 4 1
8 {} {0.309831074978 0.507422289154 0.361745189429} O2 5 1
6 {} {0.26963381074 0.395983593326 0.281236890712} C2 6 1
6 {} {0.139354187554 0.455220027698 0.23147943264} C3 7 1
8 {} {0.195343874882 0.560592935357 0.154428411914} O3 8 1
8 {} {0.135224949776 0.596307997625 0.275644265175} O4 9 1
14 {} {0.362700563259 0.53920908147 0.366863561211} Si3 10 1
7 {} {0.39707281052 0.473884725403 0.411375478708} N1 11 1
14 {} {0.453663168375 0.474369150555 0.368671793718} Si4 12 1
14 {} {0.376972020034 0.420624079134 0.492410360945} Si5 13 1
7 {} {0.34797671127 0.46161156129 0.57499224666} N2 14 1
7 {} {0.483822111875 0.553934236139 0.366278008076} N3 15 1
1 {} {0.205788656074 0.497541191022 0.389265642451} H1 16 1
1 {} {0.225312407262 0.577150278565 0.354477066156} H2 17 1
1 {} {0.258818412466 0.542603027485 0.160591154637} H3 18 1
1 {} {0.264696953097 0.373551965446 0.347366596021} H4 19 1
1 {} {0.301522754568 0.377595259635 0.254822153984} H5 20 1
1 {} {0.243177876275 0.379022762386 0.237063673455} H6 21 1
1 {} {0.112667603095 0.460971308205 0.181164691535} H7 22 1
1 {} {0.123895116338 0.437056984523 0.294064690805} H8 23 1
1 {} {0.1621978862 0.415435887558 0.207904099346} H9 24 1
1 {} {0.177471231378 0.583578233684 0.11203668886} H10 25 1
1 {} {0.107376852224 0.58430241339 0.302128159297} H11 26 1
1 {} {0.375908331185 0.557875125485 0.274090244985} H12 27 1
1 {} {0.361690583792 0.596915286638 0.42577869327} H13 28 1
1 {} {0.47830172428 0.416692617421 0.423361787708} H14 29 1
1 {} {0.455111131203 0.466324156519 0.273650208978} H15 30 1
1 {} {0.346016767058 0.372239676524 0.446664342354} H16 31 1
1 {} {0.417986054851 0.387871649794 0.526093569439} H17 32 1
1 {} {0.315602665411 0.474973483806 0.561692164699} H18 33 1
1 {} {0.366310894307 0.489274468526 0.618326068157} H19 34 1
1 {} {0.504039620298 0.569451664337 0.323048573853} H20 35 1
1 {} {0.482612498969 0.576310896842 0.44068745172} H21 36 1
6 {} {0.638899890518 0.646584354516 0.48287917434} C4 37 1
14 {} {0.604022588925 0.576310507576 0.435154352202} Si6 38 1
14 {} {0.637708780651 0.72966360293 0.435217461585} Si7 39 1
8 {} {0.601631010191 0.582510402632 0.320671891209} O5 40 1
8 {} {0.621007047422 0.49830692523 0.455023803746} O6 41 1
6 {} {0.544436796052 0.58339532337 0.4820369182} C5 42 1
6 {} {0.592681549738 0.776375557286 0.482724449953} C6 43 1
8 {} {0.636609257985 0.713245503815 0.327388223105} O7 44 1
8 {} {0.685880590069 0.763266065364 0.45420983117} O8 45 1
14 {} {0.633241739876 0.419613965293 0.431419436709} Si8 46 1
7 {} {0.586909753725 0.3700665478 0.446905490143} N4 47 1
14 {} {0.569901982946 0.322454228489 0.36290838642} Si9 48 1
14 {} {0.562982441822 0.369432639138 0.556919105829} Si10 49 1
7 {} {0.598386510209 0.386526615731 0.641769162579} N5 50 1
7 {} {0.603240952393 0.259246682281 0.32345416444} N6 51 1
1 {} {0.635820342054 0.640625264445 0.556169416908} H22 52 1
1 {} {0.670294836968 0.614018863497 0.462279152778} H23 53 1
1 {} {0.614749756559 0.628096609422 0.302160220509} H24 54 1
1 {} {0.54130074002 0.567894914287 0.555997929704} H25 55 1
1 {} {0.528160643831 0.545146843835 0.445277012362} H26 56 1
1 {} {0.530106364828 0.638393090899 0.471294972367} H27 57 1
1 {} {0.592666830899 0.825733390379 0.452284394849} H28 58 1
1 {} {0.594753798341 0.781473589642 0.555473943255} H29 59 1
1 {} {0.561637659478 0.750925236151 0.466639244345} H30 60 1
1 {} {0.643808403963 0.752685201143 0.292110440919} H31 61 1
1 {} {0.687943435648 0.801800786396 0.496996225772} H32 62 1
1 {} {0.645108409861 0.418615217826 0.333247160127} H33 63 1
1 {} {0.672140948505 0.402278020945 0.484458901377} H34 64 1
1 {} {0.527093480805 0.2909097344 0.393768901117} H35 65 1
1 {} {0.559967542743 0.364935577055 0.280813531561} H36 66 1
1 {} {0.526050472956 0.416586256526 0.56012433} H37 67 1
1 {} {0.546322656903 0.298292958818 0.566435382735} H38 68 1
1 {} {0.60470728964 0.43462521863 0.657036845867} H39 69 1
1 {} {0.625015118617 0.356753473584 0.6544116721} H40 70 1
1 {} {0.628101880822 0.270157264443 0.279112347473} H41 71 1
1 {} {0.612942791983 0.221517277723 0.364698077502} 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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Atom1 reference AsymmetricAtom
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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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
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@data
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