iterations/neb0_image04_iter11.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_image04
@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 {} {0.210271554196 0.52776803676 0.318220981905} C1 1 1
14 {} {0.264191323419 0.490776306455 0.276437239805} Si1 2 1
14 {} {0.1635877865 0.536259639796 0.237228497477} Si2 3 1
8 {} {0.276782020023 0.523827098024 0.178608204401} O1 4 1
8 {} {0.304182706538 0.51105974616 0.347352447651} O2 5 1
6 {} {0.262243523279 0.397606816912 0.269395417721} C2 6 1
6 {} {0.132043006461 0.456546520498 0.219515255875} C3 7 1
8 {} {0.188088116112 0.562076606289 0.142952541472} O3 8 1
8 {} {0.128247934944 0.597350092072 0.264197098585} O4 9 1
14 {} {0.355659495816 0.540010380044 0.352503349058} Si3 10 1
7 {} {0.390372887832 0.477082017498 0.39414781686} N1 11 1
14 {} {0.444662551202 0.475364677237 0.353028432646} Si4 12 1
14 {} {0.370029301958 0.422864077739 0.476931509498} Si5 13 1
7 {} {0.340895201982 0.460665856755 0.562291397286} N2 14 1
7 {} {0.466424382759 0.555219838453 0.358808348883} N3 15 1
1 {} {0.198670060489 0.49914487135 0.376695697289} H1 16 1
1 {} {0.218124768642 0.57859210378 0.342399436661} H2 17 1
1 {} {0.251269330934 0.543992127708 0.147854248173} H3 18 1
1 {} {0.257086305715 0.374604698405 0.33521361912} H4 19 1
1 {} {0.293954765267 0.378554213963 0.242646475883} H5 20 1
1 {} {0.235470916044 0.380490324568 0.224710706304} H6 21 1
1 {} {0.105528144794 0.462734643969 0.169445957982} H7 22 1
1 {} {0.116502547298 0.438788670458 0.281698121187} H8 23 1
1 {} {0.154445166152 0.416738417269 0.195886344502} H9 24 1
1 {} {0.169583684097 0.585185034418 0.0997522066919} H10 25 1
1 {} {0.0998513730422 0.585018449417 0.290252040782} H11 26 1
1 {} {0.37205382746 0.559948399968 0.26265211051} H12 27 1
1 {} {0.354538338752 0.598810709874 0.413527488767} H13 28 1
1 {} {0.468868431225 0.423200137683 0.405795390567} H14 29 1
1 {} {0.446955249599 0.458116941438 0.256434986512} H15 30 1
1 {} {0.33855611952 0.373713035774 0.436626589927} H16 31 1
1 {} {0.409506248333 0.388609684363 0.516174374938} H17 32 1
1 {} {0.309285764201 0.477152457295 0.551372457694} H18 33 1
1 {} {0.356896291062 0.491060581644 0.606303173131} H19 34 1
1 {} {0.489633334348 0.570107907486 0.313548277262} H20 35 1
1 {} {0.472284497574 0.577390452557 0.418632689771} H21 36 1
6 {} {0.649945193929 0.638074523373 0.494432577474} C4 37 1
14 {} {0.61052649989 0.574266622325 0.446622689867} Si6 38 1
14 {} {0.647566450784 0.724705509501 0.449587449873} Si7 39 1
8 {} {0.60804475009 0.582539520645 0.336897520723} O5 40 1
8 {} {0.630174692138 0.499486776386 0.470832288778} O6 41 1
6 {} {0.553595241708 0.580487689427 0.496079915745} C5 42 1
6 {} {0.599980539709 0.775180500537 0.494297299558} C6 43 1
8 {} {0.643302180596 0.713943592012 0.339109550115} O7 44 1
8 {} {0.695155532506 0.766097060618 0.465251693755} O8 45 1
14 {} {0.640742823118 0.421607936643 0.442964217457} Si8 46 1
7 {} {0.595395757071 0.369439015052 0.461045945465} N4 47 1
14 {} {0.575844938826 0.320203354663 0.37251191231} Si9 48 1
14 {} {0.570733353117 0.366119263891 0.567559879758} Si10 49 1
7 {} {0.605943264136 0.384857333643 0.654505624629} N5 50 1
7 {} {0.610882631953 0.257516509948 0.335202412124} N6 51 1
1 {} {0.645797524388 0.639597096453 0.567501539361} H22 52 1
1 {} {0.684001316835 0.619308966324 0.481988262659} H23 53 1
1 {} {0.620447005404 0.624846201058 0.315063131193} H24 54 1
1 {} {0.553575367501 0.570485995933 0.568167021996} H25 55 1
1 {} {0.531809028487 0.543287627656 0.464249376258} H26 56 1
1 {} {0.539000217846 0.630273389923 0.484862192051} H27 57 1
1 {} {0.599222677817 0.825615827136 0.464894072677} H28 58 1
1 {} {0.602032733269 0.780690878341 0.567244450249} H29 59 1
1 {} {0.567909763674 0.751021922623 0.479112524393} H30 60 1
1 {} {0.651289399914 0.751346110476 0.301140760532} H31 61 1
1 {} {0.695529592888 0.801115476275 0.509866007425} H32 62 1
1 {} {0.652285087599 0.416567429507 0.346182371502} H33 63 1
1 {} {0.679943850819 0.401234968451 0.497740132428} H34 64 1
1 {} {0.534084037953 0.288207931616 0.405357946123} H35 65 1
1 {} {0.567677226104 0.36306054619 0.292915082884} H36 66 1
1 {} {0.533533831176 0.415489153386 0.573761603963} H37 67 1
1 {} {0.553543537959 0.296656613843 0.579215008032} H38 68 1
1 {} {0.612528458999 0.433469735725 0.669403356594} H39 69 1
1 {} {0.632973754156 0.355774950576 0.667600897465} H40 70 1
1 {} {0.635495189148 0.268575811723 0.290946271618} H41 71 1
1 {} {0.620417438711 0.21971952609 0.376454203299} 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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@end
@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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Table string {{}}
Type string atom
UseColor int 0
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@data
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