iterations/neb0_image03_iter59.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_image03
@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 {} {0.208197176531 0.528125504325 0.313651143349} C1 1 1
14 {} {0.261955213343 0.490465146073 0.272074358173} Si1 2 1
14 {} {0.161456439756 0.536587504293 0.233178474467} Si2 3 1
8 {} {0.273919551335 0.520981083302 0.172579881269} O1 4 1
8 {} {0.301977094697 0.511849611489 0.342130385442} O2 5 1
6 {} {0.25951052736 0.397260344212 0.266412600064} C2 6 1
6 {} {0.129554071936 0.457226841767 0.21529463326} C3 7 1
8 {} {0.185709348031 0.562849572869 0.138841235292} O3 8 1
8 {} {0.126333260377 0.59758336284 0.261908980211} O4 9 1
14 {} {0.353333775334 0.540631709749 0.348846606313} Si3 10 1
7 {} {0.387801099492 0.47762572123 0.390301798328} N1 11 1
14 {} {0.44152688025 0.474994638892 0.346648590604} Si4 12 1
14 {} {0.367648708237 0.423309751087 0.472784545313} Si5 13 1
7 {} {0.338228019767 0.460485393845 0.558600237746} N2 14 1
7 {} {0.461710610013 0.555826019994 0.349163327505} N3 15 1
1 {} {0.196540902337 0.500050504474 0.372573644097} H1 16 1
1 {} {0.216149303637 0.579046696913 0.337349719162} H2 17 1
1 {} {0.248933447493 0.543885070748 0.143303032383} H3 18 1
1 {} {0.254068955083 0.373970414024 0.331992517761} H4 19 1
1 {} {0.291127620749 0.377983142791 0.239527268537} H5 20 1
1 {} {0.232702606774 0.380856430414 0.221258833767} H6 21 1
1 {} {0.103178842595 0.463951403631 0.165124098316} H7 22 1
1 {} {0.113729208721 0.43998946507 0.277413081728} H8 23 1
1 {} {0.15150400691 0.416815509981 0.191883294047} H9 24 1
1 {} {0.166943508369 0.586029715787 0.0961379021891} H10 25 1
1 {} {0.0977840788923 0.584561450947 0.286685917601} H11 26 1
1 {} {0.370018515853 0.561448871591 0.259954022604} H12 27 1
1 {} {0.351880931592 0.599166171676 0.410844321884} H13 28 1
1 {} {0.466368000271 0.424089217367 0.399367856009} H14 29 1
1 {} {0.443366935551 0.455552319123 0.250522761602} H15 30 1
1 {} {0.336228803576 0.373805381102 0.432473848012} H16 31 1
1 {} {0.407194914187 0.388723943135 0.512001458502} H17 32 1
1 {} {0.306604299638 0.476925999638 0.546595244711} H18 33 1
1 {} {0.353821694504 0.491780146148 0.601776742531} H19 34 1
1 {} {0.487160641301 0.568802754669 0.307763781343} H20 35 1
1 {} {0.465535579185 0.578760103701 0.409226478465} H21 36 1
6 {} {0.65368473702 0.638582016825 0.498300884002} C4 37 1
14 {} {0.613942515501 0.574654351626 0.452371771981} Si6 38 1
14 {} {0.650577877446 0.72502106565 0.453096777469} Si7 39 1
8 {} {0.608712423601 0.583174384925 0.343154829666} O5 40 1
8 {} {0.634139201883 0.499921751481 0.4752392957} O6 41 1
6 {} {0.557727063903 0.579817239563 0.504608553909} C5 42 1
6 {} {0.602572135317 0.775093316247 0.497492119744} C6 43 1
8 {} {0.647335948179 0.713322644383 0.342687820835} O7 44 1
8 {} {0.697897738151 0.767199791305 0.469291844511} O8 45 1
14 {} {0.643510379268 0.421522939076 0.44757592112} Si8 46 1
7 {} {0.597934874721 0.369489631197 0.465313863807} N4 47 1
14 {} {0.578096093307 0.320379209199 0.376340948709} Si9 48 1
14 {} {0.572834251289 0.365104700654 0.571154543168} Si10 49 1
7 {} {0.607970811685 0.384734681282 0.656807175809} N5 50 1
7 {} {0.612406458135 0.256746268309 0.337889383959} N6 51 1
1 {} {0.649154663986 0.639824587054 0.571283279783} H22 52 1
1 {} {0.687966623201 0.620709827159 0.485845550937} H23 53 1
1 {} {0.62225202959 0.623800297511 0.319231826463} H24 54 1
1 {} {0.557955451091 0.572114429789 0.577308625099} H25 55 1
1 {} {0.537038765687 0.540402529454 0.474328599237} H26 56 1
1 {} {0.541933782504 0.628407000956 0.490745747492} H27 57 1
1 {} {0.60158063479 0.825626504897 0.468421391181} H28 58 1
1 {} {0.604795928963 0.780737698958 0.570440071435} H29 59 1
1 {} {0.570423631671 0.750923625956 0.48303136594} H30 60 1
1 {} {0.654050933198 0.750929768966 0.304356207291} H31 61 1
1 {} {0.697910449934 0.802045729623 0.514558774611} H32 62 1
1 {} {0.654582089022 0.416290201948 0.350830243085} H33 63 1
1 {} {0.682595285545 0.401005079607 0.50254286513} H34 64 1
1 {} {0.536287349214 0.288990261327 0.410437149347} H35 65 1
1 {} {0.569911624682 0.363494346412 0.297742258299} H36 66 1
1 {} {0.535132589056 0.413726264914 0.579599298146} H37 67 1
1 {} {0.556392390526 0.295331871181 0.583934254316} H38 68 1
1 {} {0.614257940847 0.434373268642 0.673875311589} H39 69 1
1 {} {0.635949037795 0.354824970284 0.672422198042} H40 70 1
1 {} {0.636832846027 0.268288999109 0.293579545505} H41 71 1
1 {} {0.621626895393 0.218694492445 0.377775155374} 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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@data
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Color string {{#65d9f0}}
Criteria string {{}}
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
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