iterations/neb0_image09_iter31.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 {} {0.224274862898 0.525196846645 0.34094517563} C1 1 1
14 {} {0.277962628852 0.488127004823 0.298990092454} Si1 2 1
14 {} {0.177681806732 0.533684107754 0.260111971072} Si2 3 1
8 {} {0.290794886077 0.520895620281 0.201084788319} O1 4 1
8 {} {0.316910725484 0.509513868611 0.371006494972} O2 5 1
6 {} {0.276388914198 0.394965113892 0.292406173294} C2 6 1
6 {} {0.146188284015 0.453949257944 0.242295385925} C3 7 1
8 {} {0.202181856455 0.559951557052 0.16594330566} O3 8 1
8 {} {0.142243840279 0.594609077624 0.287274795055} O4 9 1
14 {} {0.368604305014 0.537309156051 0.374431358922} Si3 10 1
7 {} {0.402100885596 0.47209064767 0.414264159759} N1 11 1
14 {} {0.453972204512 0.470517385673 0.364140372023} Si4 12 1
14 {} {0.383278713544 0.419108342505 0.500518342668} Si5 13 1
7 {} {0.354605473818 0.457933034494 0.586621075757} N2 14 1
7 {} {0.465492509116 0.55584915774 0.358251050035} N3 15 1
1 {} {0.212795516081 0.496581252728 0.399495205683} H1 16 1
1 {} {0.232296639817 0.575984861738 0.365112611967} H2 17 1
1 {} {0.265380799153 0.541391947979 0.170574572432} H3 18 1
1 {} {0.271189222571 0.371928754606 0.358178747569} H4 19 1
1 {} {0.308083996719 0.375907416589 0.265619521879} H5 20 1
1 {} {0.249618816588 0.377964125846 0.247650503443} H6 21 1
1 {} {0.119643187913 0.460178521347 0.192272007049} H7 22 1
1 {} {0.130623138619 0.436308978385 0.304515992663} H8 23 1
1 {} {0.168523485214 0.414034354481 0.218745076193} H9 24 1
1 {} {0.183610349446 0.58269084417 0.122683692024} H10 25 1
1 {} {0.113965174619 0.582119755118 0.31334397624} H11 26 1
1 {} {0.384746628357 0.556843907146 0.28426270643} H12 27 1
1 {} {0.368935591738 0.596375238217 0.436652355147} H13 28 1
1 {} {0.482138688025 0.427330674631 0.422615771977} H14 29 1
1 {} {0.458810374486 0.445224737932 0.270658657703} H15 30 1
1 {} {0.351830252403 0.369117610128 0.460725046041} H16 31 1
1 {} {0.423598662143 0.385809796861 0.539071965756} H17 32 1
1 {} {0.323116195967 0.474679466249 0.574588397361} H18 33 1
1 {} {0.370929352031 0.488700210612 0.629707176806} H19 34 1
1 {} {0.495812812548 0.565999943208 0.325061648995} H20 35 1
1 {} {0.460696294355 0.580218668519 0.417764957464} H21 36 1
6 {} {0.64210508029 0.642871438404 0.471755863176} C4 37 1
14 {} {0.601950585335 0.579456152671 0.430714208057} Si6 38 1
14 {} {0.634592489508 0.728642810207 0.426028552376} Si7 39 1
8 {} {0.592625739393 0.586756317277 0.321939251349} O5 40 1
8 {} {0.618769517865 0.501692510385 0.447431753212} O6 41 1
6 {} {0.548173722704 0.583901782218 0.491492949976} C5 42 1
6 {} {0.585975557165 0.777403589305 0.47137070029} C6 43 1
8 {} {0.629418469071 0.716578719015 0.315894342004} O7 44 1
8 {} {0.681756773865 0.771038720559 0.441303535325} O8 45 1
14 {} {0.627114235565 0.423634549433 0.420134141466} Si8 46 1
7 {} {0.581256123982 0.37196461579 0.438466583284} N4 47 1
14 {} {0.561805818855 0.322556709081 0.349809465718} Si9 48 1
14 {} {0.556901649434 0.36836180287 0.545322332859} Si10 49 1
7 {} {0.592682981142 0.386998592619 0.631703055976} N5 50 1
7 {} {0.596729131804 0.259957621057 0.312145167352} N6 51 1
1 {} {0.633394491146 0.642286772048 0.543383137898} H22 52 1
1 {} {0.676883455493 0.625725801625 0.461051470846} H23 53 1
1 {} {0.604566605916 0.626147684121 0.293395966435} H24 54 1
1 {} {0.549068242785 0.581683755232 0.565501923147} H25 55 1
1 {} {0.534920549193 0.536791330256 0.460950806847} H26 56 1
1 {} {0.529003436094 0.627788198724 0.469637885141} H27 57 1
1 {} {0.585228469438 0.827839969116 0.441931638069} H28 58 1
1 {} {0.587998489328 0.783221664838 0.544244073825} H29 59 1
1 {} {0.553789482203 0.753566441175 0.456164454864} H30 60 1
1 {} {0.637027358285 0.753822244333 0.277648679504} H31 61 1
1 {} {0.681554337281 0.804785750192 0.487424416572} H32 62 1
1 {} {0.638211062061 0.418805968606 0.322803777832} H33 63 1
1 {} {0.666270927049 0.403260806462 0.475148754298} H34 64 1
1 {} {0.520045823814 0.290643996709 0.382607038969} H35 65 1
1 {} {0.553567230836 0.365731883608 0.270372840493} H36 66 1
1 {} {0.520298904105 0.418009877868 0.554356716659} H37 67 1
1 {} {0.539460633104 0.298971435924 0.55649951442} H38 68 1
1 {} {0.598432663519 0.435887472224 0.646976014364} H39 69 1
1 {} {0.619494868566 0.358268904133 0.64561425021} H40 70 1
1 {} {0.621345466519 0.271075179713 0.267899615108} H41 71 1
1 {} {0.60623041407 0.222080688954 0.353098093921} 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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Atom1 reference AsymmetricAtom
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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Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
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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