iterations/neb0_image06_iter7.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_image06
@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 {} {0.215495447692 0.526810784528 0.326698784725} C1 1 1
14 {} {0.269441908588 0.48982197363 0.284928685572} Si1 2 1
14 {} {0.168807061875 0.535258878912 0.245676426013} Si2 3 1
8 {} {0.282028945152 0.522902290886 0.18709657422} O1 4 1
8 {} {0.309456010794 0.510163591093 0.355819725664} O2 5 1
6 {} {0.267483158955 0.396652838843 0.277875723181} C2 6 1
6 {} {0.137257988941 0.455567169675 0.227962416501} C3 7 1
8 {} {0.19332617431 0.561174483777 0.15148144345} O3 8 1
8 {} {0.13347029374 0.596338286403 0.272658133644} O4 9 1
14 {} {0.360952598037 0.538998417869 0.361001976618} Si3 10 1
7 {} {0.395661953898 0.476095277398 0.402615966456} N1 11 1
14 {} {0.449379218092 0.47421052448 0.360832045659} Si4 12 1
14 {} {0.375189813178 0.422033439229 0.485635781584} Si5 13 1
7 {} {0.346130224895 0.459686593248 0.570794001365} N2 14 1
7 {} {0.47026376796 0.55420783654 0.365443613781} N3 15 1
1 {} {0.203905149568 0.498191162642 0.385164890027} H1 16 1
1 {} {0.223356261028 0.577622047127 0.350876673454} H2 17 1
1 {} {0.256511200862 0.543024948754 0.156341497964} H3 18 1
1 {} {0.26232716346 0.373652278564 0.343702524811} H4 19 1
1 {} {0.299201405778 0.377595030629 0.251123328362} H5 20 1
1 {} {0.240708451202 0.379531330954 0.233203821264} H6 21 1
1 {} {0.110750306398 0.46177186957 0.177910879324} H7 22 1
1 {} {0.12173609833 0.43782666216 0.290168251615} H8 23 1
1 {} {0.15968488986 0.415772121029 0.204354245404} H9 24 1
1 {} {0.174821146233 0.584212104459 0.108246437041} H10 25 1
1 {} {0.105081517093 0.584061670936 0.298729301867} H11 26 1
1 {} {0.377273722163 0.558995580478 0.271140897132} H12 27 1
1 {} {0.35977321669 0.597828137968 0.421976015556} H13 28 1
1 {} {0.47412732111 0.42239796602 0.414238422743} H14 29 1
1 {} {0.452237508245 0.457097907255 0.264895323867} H15 30 1
1 {} {0.343797482866 0.37275280647 0.445109295272} H16 31 1
1 {} {0.41474157585 0.387653481555 0.524622797672} H17 32 1
1 {} {0.314547138046 0.476188096273 0.559842041901} H18 33 1
1 {} {0.362118079496 0.49007606308 0.614724610781} H19 34 1
1 {} {0.494719589101 0.569162007043 0.322124313551} H20 35 1
1 {} {0.476337524679 0.576590257928 0.42535095113} H21 36 1
6 {} {0.64474322911 0.639004734317 0.485879551063} C4 37 1
14 {} {0.605477388049 0.575278845816 0.438577523011} Si6 38 1
14 {} {0.642369293265 0.725661714759 0.441125793129} Si7 39 1
8 {} {0.60272814452 0.583454414848 0.328397912117} O5 40 1
8 {} {0.62491426625 0.500534632992 0.46233422414} O6 41 1
6 {} {0.549321289098 0.581583866338 0.489095374842} C5 42 1
6 {} {0.594753204928 0.776150342391 0.485816362328} C6 43 1
8 {} {0.638072099233 0.714855443261 0.330575505235} O7 44 1
8 {} {0.689875583941 0.767029823477 0.45681227769} O8 45 1
14 {} {0.635438324561 0.422454973627 0.434358294957} Si8 46 1
7 {} {0.590244838865 0.370493237274 0.452959232243} N4 47 1
14 {} {0.570756726876 0.320842836302 0.363997526092} Si9 48 1
14 {} {0.565218462509 0.367065650114 0.558291340316} Si10 49 1
7 {} {0.6007647337 0.385824926029 0.645879730499} N5 50 1
7 {} {0.605618230856 0.258458482877 0.3266963531} N6 51 1
1 {} {0.640546416433 0.640552379829 0.558995564235} H22 52 1
1 {} {0.678777848093 0.620289470758 0.473514918543} H23 53 1
1 {} {0.615230743842 0.625855498622 0.306578709576} H24 54 1
1 {} {0.548553962272 0.571576684978 0.560229140828} H25 55 1
1 {} {0.528224692713 0.544062332795 0.457252278652} H26 56 1
1 {} {0.5339265733 0.631177458245 0.476537599512} H27 57 1
1 {} {0.593980186227 0.826555772434 0.456432030658} H28 58 1
1 {} {0.596797488366 0.781645828664 0.558785521113} H29 59 1
1 {} {0.562666628581 0.751981663915 0.470644300616} H30 60 1
1 {} {0.646056623592 0.75231352244 0.292663683239} H31 61 1
1 {} {0.690290193383 0.802068745229 0.501381406855} H32 62 1
1 {} {0.64705158762 0.417538385816 0.337675907562} H33 63 1
1 {} {0.674700622704 0.402241309896 0.489275725487} H34 64 1
1 {} {0.528867782913 0.289216554556 0.396942835871} H35 65 1
1 {} {0.562448064961 0.364063677356 0.284506476535} H36 66 1
1 {} {0.528339214653 0.416472021957 0.565541700465} H37 67 1
1 {} {0.548310745342 0.297603671255 0.570905511329} H38 68 1
1 {} {0.607295012675 0.434526127847 0.661081794867} H39 69 1
1 {} {0.627835580617 0.356637403651 0.659254938833} H40 70 1
1 {} {0.63022542953 0.269546421624 0.282542878775} H41 71 1
1 {} {0.615155341612 0.220758189743 0.367900366575} 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
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
@end
@data
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Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
IeqJ int 1
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
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