iterations/neb0_image03_iter12.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 {} {0.207672347207 0.528235073466 0.314021432713} C1 1 1
14 {} {0.261606796179 0.491258312918 0.272239659236} Si1 2 1
14 {} {0.160986533451 0.536725594687 0.233022994696} Si2 3 1
8 {} {0.274194031923 0.524348506025 0.174427207173} O1 4 1
8 {} {0.301603370276 0.511515051954 0.34313759123} O2 5 1
6 {} {0.259638154275 0.398077580262 0.265191372856} C2 6 1
6 {} {0.129439784136 0.457015364465 0.215282182991} C3 7 1
8 {} {0.185502116124 0.562542161371 0.138750892766} O3 8 1
8 {} {0.125654930268 0.597877345026 0.259969398554} O4 9 1
14 {} {0.353091339192 0.540456742905 0.348316104329} Si3 10 1
7 {} {0.38781502014 0.477545097794 0.38991460212} N1 11 1
14 {} {0.442193773884 0.475929255854 0.348939474001} Si4 12 1
14 {} {0.367434171612 0.423351901008 0.472681320123} Si5 13 1
7 {} {0.338300375528 0.461137587932 0.558100426216} N2 14 1
7 {} {0.464103440122 0.555678703659 0.355029628525} N3 15 1
1 {} {0.19606941469 0.499621909677 0.372507572514} H1 16 1
1 {} {0.215520832912 0.579065970016 0.338193477222} H2 17 1
1 {} {0.248673813086 0.544471511082 0.143651860725} H3 18 1
1 {} {0.254485430178 0.375088765394 0.331024640742} H4 19 1
1 {} {0.291353808055 0.379048226312 0.238430132362} H5 20 1
1 {} {0.232865858591 0.38096602353 0.220494051118} H6 21 1
1 {} {0.102923579985 0.463210897475 0.165225417882} H7 22 1
1 {} {0.113902852009 0.43926983455 0.277467102321} H8 23 1
1 {} {0.151848743467 0.417214276163 0.191667859442} H9 24 1
1 {} {0.166993168844 0.585648332049 0.0955642822908} H10 25 1
1 {} {0.0972617808541 0.585516445388 0.286021847342} H11 26 1
1 {} {0.369457929097 0.560430619437 0.258430442044} H12 27 1
1 {} {0.35193494647 0.59930241671 0.409334537113} H13 28 1
1 {} {0.466260628345 0.423607582132 0.401609495974} H14 29 1
1 {} {0.444353906611 0.458632662556 0.252226425146} H15 30 1
1 {} {0.335954355324 0.374179799677 0.432423323112} H16 31 1
1 {} {0.406899908584 0.38908624639 0.511981106227} H17 32 1
1 {} {0.306689427481 0.47763268426 0.547163767433} H18 33 1
1 {} {0.354303431122 0.491547406825 0.602098549252} H19 34 1
1 {} {0.48707816815 0.570628420308 0.309272389992} H20 35 1
1 {} {0.469936473658 0.577869361097 0.414903578163} H21 36 1
6 {} {0.65252229541 0.637592077665 0.498657128681} C4 37 1
14 {} {0.613056135599 0.573768220884 0.450745388801} Si6 38 1
14 {} {0.650165322798 0.724225732631 0.453792779611} Si7 39 1
8 {} {0.610691133077 0.582050578417 0.341070122107} O5 40 1
8 {} {0.632766248968 0.499021461733 0.475033284068} O6 41 1
6 {} {0.55601250755 0.57991860222 0.499968857146} C5 42 1
6 {} {0.602584468385 0.774684670032 0.498524097685} C6 43 1
8 {} {0.645910005148 0.713467493921 0.343312848517} O7 44 1
8 {} {0.697781831503 0.765600395754 0.469471832848} O8 45 1
14 {} {0.643327006864 0.421142371547 0.447126602171} Si8 46 1
7 {} {0.598014556568 0.368954786023 0.465352250794} N4 47 1
14 {} {0.578460061162 0.319679557071 0.376718876623} Si9 48 1
14 {} {0.573284266558 0.36561537809 0.571575593651} Si10 49 1
7 {} {0.608545427584 0.384387652655 0.658675061986} N5 50 1
7 {} {0.613458871169 0.257042040356 0.33941147791} N6 51 1
1 {} {0.648388936818 0.639125392042 0.571734080771} H22 52 1
1 {} {0.686586949415 0.618819160713 0.486196158593} H23 53 1
1 {} {0.623049897894 0.624378535188 0.319263887714} H24 54 1
1 {} {0.556111411924 0.569966619669 0.572114742852} H25 55 1
1 {} {0.534035792669 0.542889380259 0.468146098881} H26 56 1
1 {} {0.541530995923 0.629824293927 0.488998815954} H27 57 1
1 {} {0.601818438983 0.825116108987 0.4691192694} H28 58 1
1 {} {0.604628913569 0.780214021742 0.571468380604} H29 59 1
1 {} {0.570514388435 0.750534842408 0.483326974564} H30 60 1
1 {} {0.653887154952 0.750876412961 0.305345714742} H31 61 1
1 {} {0.698120836352 0.800643141592 0.514081052346} H32 62 1
1 {} {0.654876527558 0.416076669137 0.350388355258} H33 63 1
1 {} {0.682526777815 0.400759309684 0.501937386441} H34 64 1
1 {} {0.536668731262 0.287739005034 0.409602641028} H35 65 1
1 {} {0.570275626519 0.362591215723 0.297156251946} H36 66 1
1 {} {0.536139740405 0.415011824265 0.577996122572} H37 67 1
1 {} {0.556143074336 0.296187589319 0.583476983091} H38 68 1
1 {} {0.615121761896 0.433015692449 0.67364543441} H39 69 1
1 {} {0.635581479085 0.355283166336 0.671829243588} H40 70 1
1 {} {0.638076408845 0.268101164354 0.295181257108} H41 71 1
1 {} {0.623009235266 0.219264701154 0.380646921873} 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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@end
@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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IeqJ int 1
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
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@data
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