iterations/neb0_image05_iter44.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_image05
@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 {} {0.213659752167 0.52728133496 0.323155360121} C1 1 1
14 {} {0.267411366221 0.489950417234 0.281780662823} Si1 2 1
14 {} {0.167009955561 0.535389791615 0.242326718059} Si2 3 1
8 {} {0.279911569394 0.521713248595 0.183119078556} O1 4 1
8 {} {0.307171513293 0.510981808364 0.352798785961} O2 5 1
6 {} {0.265486587313 0.396789629526 0.275038261487} C2 6 1
6 {} {0.135415829758 0.455741208409 0.224800658561} C3 7 1
8 {} {0.191203622844 0.561906698349 0.148219636472} O3 8 1
8 {} {0.131596574929 0.595905226409 0.270501957255} O4 9 1
14 {} {0.358665239052 0.539589948736 0.35802142459} Si3 10 1
7 {} {0.392550202806 0.475687871665 0.399119145981} N1 11 1
14 {} {0.445223446033 0.473126571315 0.351951716948} Si4 12 1
14 {} {0.37303444783 0.421906230652 0.482954257619} Si5 13 1
7 {} {0.343906233757 0.459812947463 0.568260642224} N2 14 1
7 {} {0.460303148275 0.557550257088 0.347770841675} N3 15 1
1 {} {0.202062790203 0.498657032637 0.381606913634} H1 16 1
1 {} {0.221709865674 0.578099561394 0.34708551663} H2 17 1
1 {} {0.254874184165 0.543290027641 0.152691380928} H3 18 1
1 {} {0.260250040209 0.373427893445 0.340533631845} H4 19 1
1 {} {0.2971461818 0.377490075393 0.248382321646} H5 20 1
1 {} {0.23869098305 0.380004331068 0.230203867229} H6 21 1
1 {} {0.108910303495 0.462375146906 0.174777242122} H7 22 1
1 {} {0.119771535899 0.438358960361 0.287121677658} H8 23 1
1 {} {0.157623002714 0.415665062869 0.201243955669} H9 24 1
1 {} {0.172455808998 0.584866435838 0.105143169866} H10 25 1
1 {} {0.103140420986 0.583503453898 0.296273758524} H11 26 1
1 {} {0.375039776089 0.559388440575 0.268503168554} H12 27 1
1 {} {0.357863199767 0.59816597025 0.419238336624} H13 28 1
1 {} {0.472181444094 0.425646175197 0.408591663658} H14 29 1
1 {} {0.449158175425 0.452327906111 0.257441570343} H15 30 1
1 {} {0.34173556002 0.372625504795 0.442241689184} H16 31 1
1 {} {0.412906503717 0.38791685931 0.521145714452} H17 32 1
1 {} {0.312466578049 0.476558905544 0.556632352636} H18 33 1
1 {} {0.359887763742 0.490788552255 0.611636574161} H19 34 1
1 {} {0.490884828247 0.566492302398 0.315513158145} H20 35 1
1 {} {0.463243005073 0.578715512334 0.409409762532} H21 36 1
6 {} {0.649134036926 0.639897936872 0.488849164694} C4 37 1
14 {} {0.610030106533 0.576305604608 0.445031207055} Si6 38 1
14 {} {0.64471483327 0.726034998367 0.44372286283} Si7 39 1
8 {} {0.602547878896 0.584265676381 0.335569580779} O5 40 1
8 {} {0.628074699424 0.500298338851 0.465556888411} O6 41 1
6 {} {0.555999091863 0.582858194498 0.502731951075} C5 42 1
6 {} {0.596814332813 0.775979968126 0.488947049417} C6 43 1
8 {} {0.640017974182 0.714622835294 0.333415369936} O7 44 1
8 {} {0.692174520157 0.767723972801 0.459138247424} O8 45 1
14 {} {0.637663800428 0.422221176099 0.438097421526} Si8 46 1
7 {} {0.592210973792 0.370020219392 0.455606179958} N4 47 1
14 {} {0.572791286857 0.32068622116 0.367615364595} Si9 48 1
14 {} {0.567053849029 0.366662089924 0.561522264861} Si10 49 1
7 {} {0.602999429953 0.385503199356 0.647965132209} N5 50 1
7 {} {0.60704830164 0.257725646435 0.328730487144} N6 51 1
1 {} {0.643354274426 0.640392262775 0.561463182736} H22 52 1
1 {} {0.683253155949 0.621938745087 0.476808502391} H23 53 1
1 {} {0.616350872934 0.62469609422 0.310343735117} H24 54 1
1 {} {0.55478412097 0.57516803166 0.575234659629} H25 55 1
1 {} {0.539689499629 0.539174064201 0.471597682219} H26 56 1
1 {} {0.538042625325 0.628939673719 0.484206007368} H27 57 1
1 {} {0.595943704534 0.826369021287 0.459344239609} H28 58 1
1 {} {0.59880509713 0.781601653706 0.561918018859} H29 59 1
1 {} {0.564680323005 0.751967150958 0.473845670902} H30 60 1
1 {} {0.648042883805 0.751789957935 0.295113847444} H31 61 1
1 {} {0.692397481638 0.802144449478 0.504312126674} H32 62 1
1 {} {0.648975230757 0.417434211113 0.340764250919} H33 63 1
1 {} {0.676912327452 0.402170848012 0.492759979467} H34 64 1
1 {} {0.53084173052 0.289191000672 0.400407297899} H35 65 1
1 {} {0.564401053236 0.363868260988 0.287962870914} H36 66 1
1 {} {0.529997378452 0.415772690704 0.570090653776} H37 67 1
1 {} {0.550393288746 0.296772262941 0.574067626793} H38 68 1
1 {} {0.608898339424 0.434121258187 0.664192444758} H39 69 1
1 {} {0.629714619768 0.356350720628 0.662604493314} H40 70 1
1 {} {0.631778430359 0.269144036699 0.285116903767} H41 71 1
1 {} {0.616594832873 0.219793168035 0.369918273156} 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
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Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key int 0
Order 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
@end
@data
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Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
IeqJ int 1
IgtJ int 0
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Length int 1
Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end