iterations/neb0_image09_iter8.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 {} {0.223872515328 0.525291377436 0.340299141298} C1 1 1
14 {} {0.277865956242 0.488317117271 0.2985444632} Si1 2 1
14 {} {0.177208370298 0.533749750619 0.259274038598} Si2 3 1
8 {} {0.290415806467 0.521326161274 0.200674913134} O1 4 1
8 {} {0.317833246952 0.508756367759 0.369520294953} O2 5 1
6 {} {0.275876945816 0.395114007536 0.291455549793} C2 6 1
6 {} {0.145654584962 0.454025540517 0.241547624213} C3 7 1
8 {} {0.20171653112 0.559709524797 0.165101035737} O3 8 1
8 {} {0.141860748107 0.59478892822 0.286251980802} O4 9 1
14 {} {0.36937662795 0.537286827531 0.374371890147} Si3 10 1
7 {} {0.403648534486 0.474363015763 0.417061055256} N1 11 1
14 {} {0.454951885339 0.468903336753 0.370929836696} Si4 12 1
14 {} {0.383579077994 0.420450092498 0.499137742391} Si5 13 1
7 {} {0.354584661952 0.458137332123 0.584198996653} N2 14 1
7 {} {0.468330120084 0.555329861663 0.364234654433} N3 15 1
1 {} {0.21230348034 0.496639793571 0.398760362468} H1 16 1
1 {} {0.231758066117 0.576086164445 0.364471200306} H2 17 1
1 {} {0.264899131044 0.541478940249 0.169920442636} H3 18 1
1 {} {0.270725891716 0.37210167635 0.357284261203} H4 19 1
1 {} {0.307595427677 0.376039635227 0.264736994208} H5 20 1
1 {} {0.249101727624 0.377983298781 0.246800827828} H6 21 1
1 {} {0.119146049274 0.460233283506 0.191501367381} H7 22 1
1 {} {0.130134928996 0.43628615084 0.303773962102} H8 23 1
1 {} {0.168079140677 0.414223702975 0.217958861063} H9 24 1
1 {} {0.183200214274 0.582692272469 0.121821057331} H10 25 1
1 {} {0.113473372876 0.582490817043 0.312352761876} H11 26 1
1 {} {0.385567788247 0.557453688146 0.284738744248} H12 27 1
1 {} {0.368183616171 0.596245940348 0.435556109126} H13 28 1
1 {} {0.482290679524 0.421937751805 0.426977257421} H14 29 1
1 {} {0.460717884321 0.454655243136 0.277632084282} H15 30 1
1 {} {0.352171425385 0.371156379462 0.458863003495} H16 31 1
1 {} {0.423168426713 0.386067222549 0.538224617994} H17 32 1
1 {} {0.322904178856 0.474618166117 0.573476679773} H18 33 1
1 {} {0.37050368115 0.488551752228 0.628423602371} H19 34 1
1 {} {0.500482868012 0.566833824646 0.336131887903} H20 35 1
1 {} {0.47438108107 0.576353908748 0.426475513597} H21 36 1
6 {} {0.636966444174 0.640736912454 0.472007888685} C4 37 1
14 {} {0.599209865915 0.577698830782 0.426596850422} Si6 38 1
14 {} {0.63405966787 0.727073502398 0.427647893762} Si7 39 1
8 {} {0.593709625403 0.584874650987 0.315719910421} O5 40 1
8 {} {0.616392462422 0.502234958239 0.448434041363} O6 41 1
6 {} {0.548822441158 0.587366609859 0.484985092382} C5 42 1
6 {} {0.586358108525 0.777694048532 0.472209779254} C6 43 1
8 {} {0.629659328664 0.716310854669 0.316911589289} O7 44 1
8 {} {0.68147012973 0.768632362927 0.443141091741} O8 45 1
14 {} {0.627096138939 0.4239329332 0.420789826356} Si8 46 1
7 {} {0.581869054922 0.371990666609 0.43937348334} N4 47 1
14 {} {0.562357494388 0.322342861987 0.350489655825} Si9 48 1
14 {} {0.55699069369 0.368549693023 0.545134560908} Si10 49 1
7 {} {0.592434907387 0.387328825745 0.632153181029} N5 50 1
7 {} {0.597252357084 0.260001531561 0.313098325143} N6 51 1
1 {} {0.632085514072 0.641987149014 0.545027099693} H22 52 1
1 {} {0.670719983858 0.622037593509 0.459868366063} H23 53 1
1 {} {0.606720783794 0.627348886811 0.293130335199} H24 54 1
1 {} {0.541448446978 0.573546483467 0.553611734541} H25 55 1
1 {} {0.532868234953 0.542356866988 0.454225849788} H26 56 1
1 {} {0.527163357919 0.631551705093 0.464396011014} H27 57 1
1 {} {0.585585257361 0.828123351924 0.44280129757} H28 58 1
1 {} {0.588398050624 0.78317727148 0.545169523037} H29 59 1
1 {} {0.554267843855 0.753537636666 0.457060974802} H30 60 1
1 {} {0.637655372296 0.753867697985 0.279031578442} H31 61 1
1 {} {0.681887852239 0.80364357674 0.487787999022} H32 62 1
1 {} {0.638644149606 0.419057582383 0.324040222598} H33 63 1
1 {} {0.666300757381 0.403771173164 0.475679387612} H34 64 1
1 {} {0.520486164066 0.290695638197 0.383298911345} H35 65 1
1 {} {0.554047599734 0.365615419787 0.270950416257} H36 66 1
1 {} {0.520249950929 0.41790336201 0.552753169134} H37 67 1
1 {} {0.539892926822 0.299124171962 0.557296530428} H38 68 1
1 {} {0.598896857382 0.436066497615 0.647509041446} H39 69 1
1 {} {0.619563430842 0.358107150821 0.64579798633} H40 70 1
1 {} {0.621834092459 0.271078452841 0.268912808024} H41 71 1
1 {} {0.606747826721 0.222257208303 0.354280889823} 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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Type string atom
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@data
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