./iterations/neb0_image09_iter1.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_image09
@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 {} {0.223144931845 0.525377826125 0.339084686548} C1 1 1
14 {} {0.277086072328 0.488412718793 0.297234005714} Si1 2 1
14 {} {0.176438787124 0.53390301472 0.258115001987} Si2 3 1
8 {} {0.289709960687 0.521626699721 0.19949471088} O1 4 1
8 {} {0.317029873486 0.508680028868 0.368253440597} O2 5 1
6 {} {0.275110581916 0.395214502277 0.290224202192} C2 6 1
6 {} {0.144912205057 0.454175317144 0.240333760671} C3 7 1
8 {} {0.200942371599 0.559695813868 0.163810948739} O3 8 1
8 {} {0.141093545625 0.595071343102 0.284943410221} O4 9 1
14 {} {0.368529234491 0.537590098385 0.373300373389} Si3 10 1
7 {} {0.403275335545 0.47468313264 0.414935780594} N1 11 1
14 {} {0.457723887448 0.473158609095 0.374103386548} Si4 12 1
14 {} {0.382889581234 0.420496574089 0.497735107401} Si5 13 1
7 {} {0.353776431452 0.458330469906 0.583141501193} N2 14 1
7 {} {0.4796958728 0.552892938453 0.380289435827} N3 15 1
1 {} {0.211526213606 0.496785224075 0.397592246728} H1 16 1
1 {} {0.230958567363 0.57621668108 0.363287233867} H2 17 1
1 {} {0.264127208786 0.541612786969 0.168753557171} H3 18 1
1 {} {0.269954863305 0.372281073161 0.356112423325} H4 19 1
1 {} {0.306836430054 0.376242816819 0.263426361228} H5 20 1
1 {} {0.248334481639 0.378118577833 0.245511258901} H6 21 1
1 {} {0.118389870292 0.460336223208 0.190285360237} H7 22 1
1 {} {0.129379336281 0.436410156174 0.302504449625} H8 23 1
1 {} {0.167319855345 0.414376728656 0.216707484975} H9 24 1
1 {} {0.182464825154 0.582807722267 0.120569863606} H10 25 1
1 {} {0.112716490428 0.582693523324 0.31105177073} H11 26 1
1 {} {0.384927802604 0.557578747832 0.283365740605} H12 27 1
1 {} {0.367397965573 0.596476219246 0.434391504786} H13 28 1
1 {} {0.481733894478 0.420729228209 0.426719552914} H14 29 1
1 {} {0.459823865732 0.455833056695 0.277284534782} H15 30 1
1 {} {0.351404169269 0.371327004995 0.457476697475} H16 31 1
1 {} {0.422356827057 0.386262318094 0.537052625387} H17 32 1
1 {} {0.322153353868 0.474790163404 0.572208040745} H18 33 1
1 {} {0.369800561641 0.488694719711 0.627174336398} H19 34 1
1 {} {0.502554262491 0.567806782317 0.334227634915} H20 35 1
1 {} {0.485512426573 0.575016407472 0.440251838033} H21 36 1
6 {} {0.637051878868 0.640426441834 0.473621262806} C4 37 1
14 {} {0.597559506585 0.576585259416 0.425686029126} Si6 38 1
14 {} {0.634683856337 0.727062214843 0.428752638296} Si7 39 1
8 {} {0.595293682868 0.584864281327 0.316039594829} O5 40 1
8 {} {0.617244743667 0.501826142071 0.4499566815} O6 41 1
6 {} {0.540459360319 0.5827299706 0.474713643691} C5 42 1
6 {} {0.58710934763 0.777513505959 0.47346809974} C6 43 1
8 {} {0.630363581483 0.716330393495 0.318301818632} O7 44 1
8 {} {0.682330829679 0.768419353314 0.444429718162} O8 45 1
14 {} {0.627871861807 0.423968847008 0.422065917356} Si8 46 1
7 {} {0.582535531818 0.371772293917 0.440180650499} N4 47 1
14 {} {0.562978899298 0.322577595052 0.351673627246} Si9 48 1
14 {} {0.557882248587 0.368481204031 0.546707837483} Si10 49 1
7 {} {0.593075543866 0.387230901292 0.633636140541} N5 50 1
7 {} {0.598030173254 0.259880902385 0.314412827838} N6 51 1
1 {} {0.632912201852 0.641966370831 0.546696574745} H22 52 1
1 {} {0.671112609101 0.621601022207 0.461160782625} H23 53 1
1 {} {0.607592916056 0.627226611287 0.294237092827} H24 54 1
1 {} {0.540640101508 0.572754645002 0.546860614428} H25 55 1
1 {} {0.51837862243 0.545784212029 0.442937191712} H26 56 1
1 {} {0.526038574597 0.632703733042 0.463897061921} H27 57 1
1 {} {0.586363472907 0.827952562851 0.444096294831} H28 58 1
1 {} {0.589174139813 0.78303827055 0.546398698412} H29 59 1
1 {} {0.55504768851 0.753345978986 0.458267513302} H30 60 1
1 {} {0.638415484902 0.753705201128 0.280348690804} H31 61 1
1 {} {0.682659725992 0.803469618544 0.489045951385} H32 62 1
1 {} {0.639417870861 0.418902354819 0.325334801328} H33 63 1
1 {} {0.66704881903 0.403582710141 0.476849814966} H34 64 1
1 {} {0.521209512423 0.290541064486 0.384564575859} H35 65 1
1 {} {0.554823065598 0.365426351364 0.272096777168} H36 66 1
1 {} {0.52069322711 0.417871425478 0.552866365613} H37 67 1
1 {} {0.540659449496 0.299079630931 0.558393002534} H38 68 1
1 {} {0.599661661516 0.435822284675 0.648599557592} H39 69 1
1 {} {0.620089288438 0.358122031424 0.646725974319} H40 70 1
1 {} {0.622649960666 0.270929962649 0.270165932628} H41 71 1
1 {} {0.607586474606 0.22210235371 0.355664102137} 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
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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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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end