iterations/neb0_image08_iter67.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_image08
@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 {} {0.224661917626 0.524676907121 0.343750839169} C1 1 1
14 {} {0.277293409481 0.486928193166 0.302452302789} Si1 2 1
14 {} {0.179041568591 0.533945479164 0.263734676239} Si2 3 1
8 {} {0.292001198431 0.517591024592 0.204327530772} O1 4 1
8 {} {0.310793481034 0.512249848131 0.383829126664} O2 5 1
6 {} {0.278504454572 0.394041618109 0.296755656071} C2 6 1
6 {} {0.148323152743 0.453676428524 0.245468701872} C3 7 1
8 {} {0.204125178909 0.561141718118 0.170356568001} O3 8 1
8 {} {0.14343648509 0.594195127394 0.292140808065} O4 9 1
14 {} {0.363726043669 0.534779264486 0.378255283066} Si3 10 1
7 {} {0.39514988264 0.462712182628 0.405633256379} N1 11 1
14 {} {0.444794826088 0.470168725198 0.338586651546} Si4 12 1
14 {} {0.382606073494 0.415298929304 0.502176455931} Si5 13 1
7 {} {0.356806535504 0.458293014841 0.58726945315} N2 14 1
7 {} {0.440064107296 0.557071075169 0.307715622707} N3 15 1
1 {} {0.214599344061 0.496178244564 0.403323836768} H1 16 1
1 {} {0.234897589392 0.574762663434 0.367432822149} H2 17 1
1 {} {0.26790885316 0.540962846505 0.173367677182} H3 18 1
1 {} {0.273352417623 0.371078994577 0.36250886803} H4 19 1
1 {} {0.31039641393 0.375513040715 0.270272188568} H5 20 1
1 {} {0.252129263974 0.376579851767 0.251752434973} H6 21 1
1 {} {0.1217941228 0.459653332425 0.195477032195} H7 22 1
1 {} {0.132979313709 0.436622085173 0.308325900028} H8 23 1
1 {} {0.170771065739 0.413545857236 0.222606426676} H9 24 1
1 {} {0.185633190634 0.582911715795 0.126487275307} H10 25 1
1 {} {0.115720915035 0.580236092706 0.318767876826} H11 26 1
1 {} {0.36810917195 0.553021254884 0.282875065072} H12 27 1
1 {} {0.372235556485 0.58986260135 0.437236549704} H13 28 1
1 {} {0.481512916602 0.454114361952 0.393684356024} H14 29 1
1 {} {0.446888100725 0.420159219609 0.266029882987} H15 30 1
1 {} {0.351820000522 0.362232741431 0.474218170742} H16 31 1
1 {} {0.424706664888 0.387312082482 0.539042634608} H17 32 1
1 {} {0.324702179553 0.473713417946 0.579265821853} H18 33 1
1 {} {0.373866772754 0.486658442563 0.631855349417} H19 34 1
1 {} {0.470951212587 0.577957114658 0.316805705216} H20 35 1
1 {} {0.423481625594 0.578509220138 0.317747500934} H21 36 1
6 {} {0.653298815264 0.650877512064 0.469551637454} C4 37 1
14 {} {0.612011543574 0.578667785352 0.441092687703} Si6 38 1
14 {} {0.637360854055 0.733527406287 0.420517742326} Si7 39 1
8 {} {0.585626485777 0.591919231329 0.34542337721} O5 40 1
8 {} {0.630227337561 0.500592459653 0.441835100799} O6 41 1
6 {} {0.566669640049 0.58101534345 0.528125198315} C5 42 1
6 {} {0.586589896973 0.774857390201 0.466896607357} C6 43 1
8 {} {0.630972961947 0.717908340965 0.312896700659} O7 44 1
8 {} {0.679350477983 0.782969631198 0.431906053622} O8 45 1
14 {} {0.628542630228 0.421296100826 0.417579017003} Si8 46 1
7 {} {0.579330394008 0.374956224024 0.434133790604} N4 47 1
14 {} {0.560147990136 0.325123587572 0.348815649042} Si9 48 1
14 {} {0.556197319914 0.3690004206 0.543806006122} Si10 49 1
7 {} {0.592358096849 0.386135826284 0.62899225963} N5 50 1
7 {} {0.593605558219 0.261157971818 0.308214683708} N6 51 1
1 {} {0.647941973501 0.650188334687 0.542306817183} H22 52 1
1 {} {0.688659586406 0.641522737128 0.464576044079} H23 53 1
1 {} {0.596428973954 0.623805873385 0.30243669477} H24 54 1
1 {} {0.57520955424 0.601547303029 0.585002305076} H25 55 1
1 {} {0.561260840276 0.532386217589 0.543658665202} H26 56 1
1 {} {0.539099207431 0.601354560538 0.504260851006} H27 57 1
1 {} {0.584786990011 0.824814573844 0.436881044239} H28 58 1
1 {} {0.586640503818 0.7825199053 0.539267950876} H29 59 1
1 {} {0.554818175541 0.750848782666 0.45066900914} H30 60 1
1 {} {0.634125703338 0.755126077985 0.271757281532} H31 61 1
1 {} {0.681068030877 0.812209551102 0.484152742944} H32 62 1
1 {} {0.636120666907 0.416383180273 0.318930304963} H33 63 1
1 {} {0.665855299883 0.395879960981 0.46994090987} H34 64 1
1 {} {0.51828028136 0.291640494511 0.379842532518} H35 65 1
1 {} {0.550854488073 0.366666017291 0.267151493127} H36 66 1
1 {} {0.519600060832 0.417423983836 0.556616593018} H37 67 1
1 {} {0.53798986918 0.298911602137 0.552207146253} H38 68 1
1 {} {0.596328154065 0.434109342017 0.645587715694} H39 69 1
1 {} {0.619513902612 0.358760011927 0.643159718658} H40 70 1
1 {} {0.618222279565 0.27156280151 0.262828800245} H41 71 1
1 {} {0.602798335952 0.221281710397 0.347250558635} 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
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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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Color string {{#65d9f0}}
Criteria string {{}}
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Table string {{}}
Type string atom
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@data
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