iterations/neb0_image03_iter39.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 {} {0.209710765028 0.528441575689 0.313648257091} C1 1 1
14 {} {0.26239055322 0.488713577714 0.274503436184} Si1 2 1
14 {} {0.163551387477 0.535311180654 0.232830156368} Si2 3 1
8 {} {0.271589784138 0.509888508107 0.16770986981} O1 4 1
8 {} {0.304435967397 0.51125176117 0.338315120946} O2 5 1
6 {} {0.25940983948 0.396171715544 0.270520735587} C2 6 1
6 {} {0.13005963434 0.457439725474 0.215859154612} C3 7 1
8 {} {0.187663523073 0.563193050469 0.139316686803} O3 8 1
8 {} {0.129559018159 0.595040832438 0.269555028889} O4 9 1
14 {} {0.355166103512 0.542841144669 0.35395867017} Si3 10 1
7 {} {0.388523129141 0.47848462375 0.393847561291} N1 11 1
14 {} {0.438718331775 0.470392778863 0.337362018646} Si4 12 1
14 {} {0.368899361848 0.422261015001 0.475309729786} Si5 13 1
7 {} {0.337468670724 0.457377374138 0.560498775454} N2 14 1
7 {} {0.451766179061 0.555510852866 0.330048411135} N3 15 1
1 {} {0.197825320973 0.500278291088 0.371846620522} H1 16 1
1 {} {0.218864995849 0.579640032264 0.334557808262} H2 17 1
1 {} {0.250520817284 0.54426754655 0.140901920123} H3 18 1
1 {} {0.253718163812 0.369979430011 0.333225595784} H4 19 1
1 {} {0.290619086016 0.375175394513 0.244436298047} H5 20 1
1 {} {0.232749532862 0.381658088844 0.224413436699} H6 21 1
1 {} {0.104007702288 0.466509830314 0.165272107765} H7 22 1
1 {} {0.113506195493 0.442066343463 0.278520867165} H8 23 1
1 {} {0.15121155091 0.415598573823 0.193431319861} H9 24 1
1 {} {0.167153761912 0.586399064769 0.100024132534} H10 25 1
1 {} {0.0998811216861 0.581921830697 0.289356263923} H11 26 1
1 {} {0.371713435453 0.563538521964 0.268146474115} H12 27 1
1 {} {0.35276634658 0.598911522451 0.414289395546} H13 28 1
1 {} {0.466690809657 0.425710512299 0.394499221235} H14 29 1
1 {} {0.442360783565 0.448074804612 0.246023759331} H15 30 1
1 {} {0.338123709761 0.373909761375 0.432564542494} H16 31 1
1 {} {0.408685772183 0.387210429104 0.511064888039} H17 32 1
1 {} {0.306763591355 0.475809622634 0.546392982051} H18 33 1
1 {} {0.352702291086 0.493496084493 0.60216160181} H19 34 1
1 {} {0.487577169617 0.563790711684 0.307634843722} H20 35 1
1 {} {0.452494597731 0.579763166919 0.38899336056} H21 36 1
6 {} {0.655382921933 0.641391806827 0.495908750928} C4 37 1
14 {} {0.616603051796 0.577731328331 0.454987202129} Si6 38 1
14 {} {0.651078989008 0.726529563021 0.450056978333} Si7 39 1
8 {} {0.601170511761 0.586435507793 0.345886266709} O5 40 1
8 {} {0.638725671935 0.50324713012 0.474939184944} O6 41 1
6 {} {0.564627788957 0.581484948743 0.522131256525} C5 42 1
6 {} {0.602233513703 0.776475732269 0.495764040531} C6 43 1
8 {} {0.653731833866 0.711287051283 0.339556417179} O7 44 1
8 {} {0.697165703848 0.771155634741 0.468506179906} O8 45 1
14 {} {0.642906038233 0.423240098012 0.450193284664} Si8 46 1
7 {} {0.597470651224 0.370145155073 0.465594486526} N4 47 1
14 {} {0.578141011739 0.319842749014 0.377255057921} Si9 48 1
14 {} {0.568329011947 0.362996901142 0.563632030369} Si10 49 1
7 {} {0.613140951547 0.386781758394 0.659145448251} N5 50 1
7 {} {0.606946895601 0.259104539089 0.330666679149} N6 51 1
1 {} {0.649509819074 0.640292639153 0.568557488532} H22 52 1
1 {} {0.689905322224 0.62676943201 0.48326922033} H23 53 1
1 {} {0.620224443592 0.622849470359 0.316320775282} H24 54 1
1 {} {0.560152222497 0.578684783562 0.595974006332} H25 55 1
1 {} {0.552346870391 0.533086244346 0.489930388044} H26 56 1
1 {} {0.543795510216 0.6250148477 0.495681346754} H27 57 1
1 {} {0.600244679586 0.826933340616 0.465566784416} H28 58 1
1 {} {0.60372938522 0.782780175955 0.569360627623} H29 59 1
1 {} {0.569498009744 0.753230174494 0.482843931199} H30 60 1
1 {} {0.65405711154 0.752128216896 0.299081074718} H31 61 1
1 {} {0.696706244275 0.804261124357 0.512851889203} H32 62 1
1 {} {0.652980164801 0.417897328938 0.350884660171} H33 63 1
1 {} {0.682807813638 0.402935252845 0.504451235942} H34 64 1
1 {} {0.53469385625 0.292809966505 0.409789743515} H35 65 1
1 {} {0.568116577287 0.364950358852 0.298177418462} H36 66 1
1 {} {0.531903590374 0.41119922015 0.585240583545} H37 67 1
1 {} {0.557029999793 0.291282592865 0.585072925646} H38 68 1
1 {} {0.611067518411 0.431054892532 0.669653805019} H39 69 1
1 {} {0.631799499573 0.360124593806 0.672154566633} H40 70 1
1 {} {0.632966656088 0.269434151426 0.287798118917} H41 71 1
1 {} {0.61763957027 0.215703557569 0.37188264043} 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
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
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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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