iterations/neb0_image02_iter71.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_image02
@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 {} {0.2037647915 0.527326530114 0.313319184557} C1 1 1
14 {} {0.258097072157 0.49309760422 0.267885826002} Si1 2 1
14 {} {0.158542652603 0.538142585475 0.228823173299} Si2 3 1
8 {} {0.272235340293 0.53499712846 0.174656684474} O1 4 1
8 {} {0.295195835319 0.510096278661 0.340252531285} O2 5 1
6 {} {0.257532803839 0.399116369756 0.256238118813} C2 6 1
6 {} {0.127519268954 0.457616324462 0.208958137375} C3 7 1
8 {} {0.185119457945 0.56492342155 0.136064707766} O3 8 1
8 {} {0.121892783915 0.599569099261 0.2467173905} O4 9 1
14 {} {0.349878814627 0.541015819841 0.341324104033} Si3 10 1
7 {} {0.384055589828 0.474464499178 0.382415334823} N1 11 1
14 {} {0.440082226089 0.479448871264 0.347564935472} Si4 12 1
14 {} {0.362537832616 0.422272480331 0.469835853132} Si5 13 1
7 {} {0.336132349984 0.464591513772 0.552413256813} N2 14 1
7 {} {0.461286829166 0.560466598378 0.358376807379} N3 15 1
1 {} {0.192370647784 0.495726329652 0.369067705104} H1 16 1
1 {} {0.211490072648 0.578273870199 0.337683368511} H2 17 1
1 {} {0.243828045057 0.546792830165 0.140580459175} H3 18 1
1 {} {0.25380970956 0.379553377322 0.324116326637} H4 19 1
1 {} {0.289734758377 0.381494949695 0.22967911033} H5 20 1
1 {} {0.230862744526 0.380501449396 0.214034438743} H6 21 1
1 {} {0.0997396901439 0.461488529945 0.160494086749} H7 22 1
1 {} {0.113532999977 0.439275899432 0.272961039347} H8 23 1
1 {} {0.150822080181 0.418240616625 0.185264277067} H9 24 1
1 {} {0.167965912156 0.584478389483 0.0900071321039} H10 25 1
1 {} {0.0944308449749 0.589463454812 0.27623996419} H11 26 1
1 {} {0.364984672939 0.55769840675 0.247050724596} H12 27 1
1 {} {0.349215229726 0.599556080346 0.401857961078} H13 28 1
1 {} {0.464052545848 0.427412479456 0.404353021253} H14 29 1
1 {} {0.442950420264 0.464431122642 0.250157852053} H15 30 1
1 {} {0.329789633621 0.374249954699 0.429307212497} H16 31 1
1 {} {0.401149261135 0.389596212346 0.506658682866} H17 32 1
1 {} {0.303667562862 0.483018585169 0.547503784843} H18 33 1
1 {} {0.354789331347 0.489057453056 0.597143194026} H19 34 1
1 {} {0.481462196452 0.574914878723 0.307191961572} H20 35 1
1 {} {0.471729641401 0.578696760897 0.422899622368} H21 36 1
6 {} {0.654119025331 0.635892372924 0.504444355662} C4 37 1
14 {} {0.614649706062 0.572158720024 0.448338146649} Si6 38 1
14 {} {0.653462019792 0.721220307179 0.459921796265} Si7 39 1
8 {} {0.620654889427 0.579036086387 0.337050653613} O5 40 1
8 {} {0.631710342735 0.495796591311 0.478673356723} O6 41 1
6 {} {0.55660360121 0.579493986313 0.492612041186} C5 42 1
6 {} {0.606505763 0.771620464945 0.503019101955} C6 43 1
8 {} {0.64969919302 0.712808718848 0.348038428438} O7 44 1
8 {} {0.701633011867 0.757280382237 0.479606877402} O8 45 1
14 {} {0.643071322236 0.419226174146 0.451724024446} Si8 46 1
7 {} {0.598543577508 0.367756358886 0.470571147776} N4 47 1
14 {} {0.583879645393 0.315479030801 0.388204584928} Si9 48 1
14 {} {0.571364535888 0.368169347923 0.5722324619} Si10 49 1
7 {} {0.617243437727 0.388139764872 0.682001987081} N5 50 1
7 {} {0.617268862722 0.260269264706 0.356688504429} N6 51 1
1 {} {0.648701152342 0.637218450951 0.577274169352} H22 52 1
1 {} {0.686764335559 0.611483119868 0.495511103626} H23 53 1
1 {} {0.628622636315 0.626308798215 0.322484210829} H24 54 1
1 {} {0.559067230891 0.564542704031 0.562838725292} H25 55 1
1 {} {0.5311503967 0.547902126314 0.458534845692} H26 56 1
1 {} {0.544277321703 0.63335711406 0.490051911525} H27 57 1
1 {} {0.605035978679 0.821930865129 0.474216733085} H28 58 1
1 {} {0.607724790118 0.775825654889 0.575886875035} H29 59 1
1 {} {0.575008107409 0.747180740637 0.48556016123} H30 60 1
1 {} {0.655791912772 0.751163156898 0.312831551326} H31 61 1
1 {} {0.70194064028 0.798760515931 0.521844230827} H32 62 1
1 {} {0.657538877811 0.414443667778 0.349778949137} H33 63 1
1 {} {0.683975226279 0.398024383102 0.504738379039} H34 64 1
1 {} {0.538910490766 0.280996722821 0.412595501068} H35 65 1
1 {} {0.571256123371 0.359342855028 0.300394671087} H36 66 1
1 {} {0.54108956819 0.422121311302 0.578323676124} H37 67 1
1 {} {0.555523280129 0.30063669803 0.58813386784} H38 68 1
1 {} {0.619305493794 0.420225376254 0.674403306402} H39 69 1
1 {} {0.632560122565 0.358703468266 0.669939723951} H40 70 1
1 {} {0.646242279527 0.270714923936 0.302696755721} H41 71 1
1 {} {0.630530870528 0.221006117821 0.399542331745} 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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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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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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