iterations/neb0_image01_iter10.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_image01
@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 {} {0.202482218531 0.529215282318 0.305654850765} C1 1 1
14 {} {0.25640558405 0.492205209415 0.263857888894} Si1 2 1
14 {} {0.155809945306 0.537665614367 0.224621779266} Si2 3 1
8 {} {0.269031779262 0.525327311973 0.166061177346} O1 4 1
8 {} {0.296455300688 0.512395677838 0.334744048971} O2 5 1
6 {} {0.254481031122 0.39904228932 0.256818747385} C2 6 1
6 {} {0.124269313436 0.457974740792 0.206923072488} C3 7 1
8 {} {0.180326126813 0.563440850434 0.130357050524} O3 8 1
8 {} {0.120493045274 0.598800340177 0.251639514585} O4 9 1
14 {} {0.347914941013 0.54144215975 0.339853894213} Si3 10 1
7 {} {0.382678593286 0.478527265442 0.381527203746} N1 11 1
14 {} {0.437105014514 0.476908851462 0.340707564929} Si4 12 1
14 {} {0.362290581195 0.424279093225 0.464288657701} Si5 13 1
7 {} {0.333131458299 0.462067927258 0.549703083245} N2 14 1
7 {} {0.45906672492 0.556616118277 0.346923245195} N3 15 1
1 {} {0.190899100559 0.500569186609 0.364103541472} H1 16 1
1 {} {0.210363018183 0.580028635391 0.329807370696} H2 17 1
1 {} {0.243508692687 0.545432653819 0.135267243425} H3 18 1
1 {} {0.24932540851 0.376022343502 0.322625671142} H4 19 1
1 {} {0.286192317048 0.379966755496 0.230075690934} H5 20 1
1 {} {0.227707079627 0.381922455519 0.21215986964} H6 21 1
1 {} {0.0977519860561 0.464170372233 0.156863193475} H7 22 1
1 {} {0.108734759739 0.440227198968 0.26911773155} H8 23 1
1 {} {0.146678523056 0.418163412137 0.183309364456} H9 24 1
1 {} {0.161825042777 0.586598391614 0.0872076775846} H10 25 1
1 {} {0.0920877136732 0.586452093356 0.277675916764} H11 26 1
1 {} {0.364285467929 0.561370429949 0.250080367953} H12 27 1
1 {} {0.346771322303 0.600202349199 0.400908976855} H13 28 1
1 {} {0.461075662457 0.424520786795 0.393233876336} H14 29 1
1 {} {0.439189162871 0.459615878068 0.243949655031} H15 30 1
1 {} {0.330793147454 0.375141240979 0.42406150105} H16 31 1
1 {} {0.401737843734 0.390031381302 0.503612546699} H17 32 1
1 {} {0.301519208897 0.478578464723 0.538806711207} H18 33 1
1 {} {0.349117357239 0.492494586393 0.593716441022} H19 34 1
1 {} {0.481924138319 0.571602332983 0.300921080976} H20 35 1
1 {} {0.46493569944 0.578830796553 0.406762339881} H21 36 1
6 {} {0.657675447283 0.636642246883 0.507006082727} C4 37 1
14 {} {0.618181781939 0.572828158362 0.459125266651} Si6 38 1
14 {} {0.655331574291 0.72328358788 0.462133924013} Si7 39 1
8 {} {0.6159583854 0.581064226669 0.349448184128} O5 40 1
8 {} {0.637938864985 0.498073472072 0.48344872979} O6 41 1
6 {} {0.561072107315 0.578926050714 0.508208139428} C5 42 1
6 {} {0.607747826051 0.773759128244 0.506897514205} C6 43 1
8 {} {0.651121516833 0.712502639148 0.351654725787} O7 44 1
8 {} {0.702877355628 0.764699700881 0.477814265714} O8 45 1
14 {} {0.648522998065 0.420201825707 0.45552475537} Si8 46 1
7 {} {0.603160804521 0.368002088463 0.473635877832} N4 47 1
14 {} {0.583591322412 0.31878408978 0.385128206285} Si9 48 1
14 {} {0.578508215116 0.364669504754 0.580031364942} Si10 49 1
7 {} {0.613689162816 0.383421056554 0.667086283559} N5 50 1
7 {} {0.618642953856 0.256109639603 0.347805055976} N6 51 1
1 {} {0.653569025542 0.638183440116 0.580096975886} H22 52 1
1 {} {0.691748632319 0.617900074274 0.494571730141} H23 53 1
1 {} {0.628220319852 0.623444033027 0.327611676464} H24 54 1
1 {} {0.561213379488 0.568993657342 0.58034025771} H25 55 1
1 {} {0.539000403324 0.541998564493 0.476405955247} H26 56 1
1 {} {0.546640908073 0.628870838522 0.497331229751} H27 57 1
1 {} {0.606983991956 0.824182042065 0.477483925318} H28 58 1
1 {} {0.609797321019 0.779266439375 0.579855458101} H29 59 1
1 {} {0.575678304168 0.74958934999 0.491703047111} H30 60 1
1 {} {0.659073377931 0.749937361767 0.313712360313} H31 61 1
1 {} {0.703289679096 0.799695901244 0.522449143659} H32 62 1
1 {} {0.660047148185 0.415114760555 0.358748854913} H33 63 1
1 {} {0.687709364329 0.399776294877 0.510333700722} H34 64 1
1 {} {0.541841906934 0.286802005401 0.41794900026} H35 65 1
1 {} {0.575448463884 0.361635622341 0.305507050361} H36 66 1
1 {} {0.541282455007 0.414048279239 0.586308588133} H37 67 1
1 {} {0.561306945928 0.295206234828 0.591798385383} H38 68 1
1 {} {0.620284111355 0.432045005689 0.681975056508} H39 69 1
1 {} {0.640732593296 0.354349196754 0.680179592497} H40 70 1
1 {} {0.643246504722 0.267154451248 0.303521923004} H41 71 1
1 {} {0.628178394546 0.218291513767 0.389027287512} 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
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@data
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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
@end
@data
@end