iterations/neb0_image04_iter69.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_image04
@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 {} {0.210409967774 0.527692979612 0.318526836908} C1 1 1
14 {} {0.26399859544 0.490347644386 0.276207937343} Si1 2 1
14 {} {0.163768256234 0.536250995663 0.237588237951} Si2 3 1
8 {} {0.2770601224 0.523925529246 0.178797452269} O1 4 1
8 {} {0.303839469021 0.510899063729 0.347733727543} O2 5 1
6 {} {0.262369004966 0.397246746105 0.269699004257} C2 6 1
6 {} {0.132090592926 0.456518719988 0.219691776066} C3 7 1
8 {} {0.188045054913 0.562322260656 0.143023639146} O3 8 1
8 {} {0.128108053264 0.597089666422 0.264481181411} O4 9 1
14 {} {0.355396843564 0.540012244892 0.352504639451} Si3 10 1
7 {} {0.390152755011 0.476749926576 0.394070779136} N1 11 1
14 {} {0.444520569284 0.47506595184 0.35229592407} Si4 12 1
14 {} {0.369944053353 0.42238750241 0.478035083288} Si5 13 1
7 {} {0.341047740186 0.461048350597 0.562249635321} N2 14 1
7 {} {0.466901848259 0.555136297719 0.358792328021} N3 15 1
1 {} {0.19878847187 0.499038849781 0.377100566484} H1 16 1
1 {} {0.218302161597 0.57872315714 0.342440242214} H2 17 1
1 {} {0.251346517455 0.543718929914 0.147912451163} H3 18 1
1 {} {0.257214037605 0.374625749098 0.335686693838} H4 19 1
1 {} {0.29412878863 0.378422839998 0.243049069182} H5 20 1
1 {} {0.235620831786 0.380409813658 0.225083274997} H6 21 1
1 {} {0.105516617752 0.462587897705 0.169470286267} H7 22 1
1 {} {0.116574306152 0.438754369522 0.28201098577} H8 23 1
1 {} {0.15463779276 0.416748146399 0.196089519889} H9 24 1
1 {} {0.169756177609 0.585126433129 0.100188263983} H10 25 1
1 {} {0.100063664268 0.585004956376 0.290480373432} H11 26 1
1 {} {0.371928394666 0.560198971351 0.261890150297} H12 27 1
1 {} {0.354748385647 0.598697719512 0.413919499179} H13 28 1
1 {} {0.469612369396 0.422610314667 0.406562813852} H14 29 1
1 {} {0.446419406384 0.457306583046 0.256371831655} H15 30 1
1 {} {0.338656954804 0.37354112083 0.437041930309} H16 31 1
1 {} {0.409528571471 0.388902425106 0.515996075428} H17 32 1
1 {} {0.309250992775 0.476823775303 0.551322748319} H18 33 1
1 {} {0.357237261897 0.490715561227 0.606211069978} H19 34 1
1 {} {0.490036751277 0.571011025951 0.311580501356} H20 35 1
1 {} {0.471369261222 0.57825195116 0.41781895721} H21 36 1
6 {} {0.65009013881 0.638697655684 0.494414263876} C4 37 1
14 {} {0.610589255987 0.574096229828 0.446655273459} Si6 38 1
14 {} {0.647578678269 0.725113180919 0.448944631802} Si7 39 1
8 {} {0.60796984599 0.582389176536 0.336724620297} O5 40 1
8 {} {0.630543113202 0.499516675866 0.470763612878} O6 41 1
6 {} {0.55356485641 0.58019617193 0.496672748803} C5 42 1
6 {} {0.600017855539 0.775142943415 0.493985458672} C6 43 1
8 {} {0.643199183095 0.713907130019 0.339001203327} O7 44 1
8 {} {0.694931252069 0.766416829134 0.464421711298} O8 45 1
14 {} {0.640845259792 0.421175445584 0.442502967458} Si8 46 1
7 {} {0.59530027837 0.36973768596 0.461025233644} N4 47 1
14 {} {0.57556465733 0.320551222737 0.372347462528} Si9 48 1
14 {} {0.570902862524 0.366364693025 0.567215241349} Si10 49 1
7 {} {0.605570658764 0.384845021016 0.653731031552} N5 50 1
7 {} {0.610716022676 0.25749762953 0.335087981915} N6 51 1
1 {} {0.646558111931 0.640258986524 0.567677532833} H22 52 1
1 {} {0.68399419737 0.619615429989 0.481834553891} H23 53 1
1 {} {0.620150249094 0.625189431245 0.315221036541} H24 54 1
1 {} {0.554310393548 0.570685147818 0.568764844027} H25 55 1
1 {} {0.530985620364 0.54287585596 0.467046010336} H26 56 1
1 {} {0.538636882672 0.630176422828 0.485333377818} H27 57 1
1 {} {0.599221243828 0.825466219407 0.464315822137} H28 58 1
1 {} {0.601968484551 0.780658307988 0.567101903741} H29 59 1
1 {} {0.56804519913 0.75073141429 0.478571605911} H30 60 1
1 {} {0.651176735247 0.75145281282 0.300880283824} H31 61 1
1 {} {0.695455221644 0.801793252553 0.510164641787} H32 62 1
1 {} {0.652269616826 0.416498827374 0.346176736603} H33 63 1
1 {} {0.679825152341 0.400694511211 0.497352722478} H34 64 1
1 {} {0.53409312566 0.288571070404 0.405193107458} H35 65 1
1 {} {0.567585550815 0.363229737652 0.292996995831} H36 66 1
1 {} {0.533232266683 0.415539592593 0.573426031794} H37 67 1
1 {} {0.553583816464 0.296448102755 0.578972559212} H38 68 1
1 {} {0.612457941671 0.433318071188 0.669360546537} H39 69 1
1 {} {0.632965726636 0.355985318709 0.667491084105} H40 70 1
1 {} {0.635313581601 0.26874015351 0.290447528851} H41 71 1
1 {} {0.620074172902 0.21981212829 0.376060275312} 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}}}
@end
@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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@Columns Subset
Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
IeqJ int 1
IgtJ int 0
IltJ int 0
Length int 1
Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end