iterations/neb0_image04_iter12.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_image04
@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 {} {0.210269146913 0.527763906987 0.318216896009} C1 1 1
14 {} {0.264194413098 0.49077726335 0.276423041491} Si1 2 1
14 {} {0.16358176473 0.536258167067 0.237233058035} Si2 3 1
8 {} {0.276787747026 0.523855067155 0.178605467656} O1 4 1
8 {} {0.304172420371 0.511058310629 0.347355019616} O2 5 1
6 {} {0.262239383771 0.397599983718 0.269388377782} C2 6 1
6 {} {0.132039176639 0.456545149359 0.219504476338} C3 7 1
8 {} {0.188080946799 0.562076194727 0.142946151936} O3 8 1
8 {} {0.128238223486 0.597367724441 0.264176793913} O4 9 1
14 {} {0.355655310354 0.53999529216 0.352487611187} Si3 10 1
7 {} {0.390368063749 0.477074351988 0.394137600816} N1 11 1
14 {} {0.444696850741 0.475392490021 0.353066977016} Si4 12 1
14 {} {0.370023573309 0.422865849158 0.476916192441} Si5 13 1
7 {} {0.340894122172 0.460671134786 0.562289677936} N2 14 1
7 {} {0.466484663276 0.555234297574 0.358902660701} N3 15 1
1 {} {0.198663459258 0.499146512038 0.376699934568} H1 16 1
1 {} {0.218115094851 0.578592051996 0.342401041722} H2 17 1
1 {} {0.251263862228 0.543989781929 0.14785806146} H3 18 1
1 {} {0.257081847275 0.374611466159 0.335219731358} H4 19 1
1 {} {0.293953155071 0.378564572935 0.24262956665} H5 20 1
1 {} {0.235465366479 0.380490116436 0.224696122769} H6 21 1
1 {} {0.105523318078 0.462729844847 0.169440192519} H7 22 1
1 {} {0.116500225746 0.43878815539 0.281684828215} H8 23 1
1 {} {0.15444168335 0.416739767509 0.195877152415} H9 24 1
1 {} {0.16958212754 0.585183595005 0.0997424411906} H10 25 1
1 {} {0.0998476155329 0.585024862311 0.290238592081} H11 26 1
1 {} {0.372051431619 0.559950032136 0.262620885241} H12 27 1
1 {} {0.354532599308 0.598821590722 0.413530665068} H13 28 1
1 {} {0.468862860705 0.423184286752 0.405800071203} H14 29 1
1 {} {0.446949654444 0.458123794253 0.256414385284} H15 30 1
1 {} {0.338548799981 0.373709555987 0.436621626243} H16 31 1
1 {} {0.409499693275 0.388613169983 0.51617418106} H17 32 1
1 {} {0.309279676362 0.477153576871 0.551363232244} H18 33 1
1 {} {0.356898556698 0.491061470591 0.606302580996} H19 34 1
1 {} {0.489640188211 0.570114856567 0.313495967133} H20 35 1
1 {} {0.472332182765 0.577391709922 0.418766761664} H21 36 1
6 {} {0.649948615619 0.638076677635 0.494445403671} C4 37 1
14 {} {0.610515241304 0.574260664504 0.446605243656} Si6 38 1
14 {} {0.647563768437 0.724702672174 0.449589324739} Si7 39 1
8 {} {0.608067479962 0.582533839699 0.336913754769} O5 40 1
8 {} {0.630170272719 0.49947996069 0.470834801657} O6 41 1
6 {} {0.553556889562 0.580470097997 0.495996464056} C5 42 1
6 {} {0.599983634537 0.775173015036 0.494305486342} C6 43 1
8 {} {0.643295532424 0.71394652974 0.339123533469} O7 44 1
8 {} {0.695170139845 0.766088220323 0.465257110513} O8 45 1
14 {} {0.64074759028 0.421606788662 0.442953854492} Si8 46 1
7 {} {0.595401067359 0.369434675008 0.461058970897} N4 47 1
14 {} {0.575853259245 0.320202600163 0.37251218588} Si9 48 1
14 {} {0.570735029352 0.366112711978 0.567546781593} Si10 49 1
7 {} {0.605951166243 0.384861512102 0.654510716811} N5 50 1
7 {} {0.61088715487 0.257516277997 0.33521986485} N6 51 1
1 {} {0.645798794579 0.639596928392 0.567513656028} H22 52 1
1 {} {0.684005043877 0.619296798344 0.481996328211} H23 53 1
1 {} {0.620451994319 0.624845405028 0.315073451484} H24 54 1
1 {} {0.553571791871 0.57047199082 0.568111953993} H25 55 1
1 {} {0.5317192461 0.543300811701 0.464177851618} H26 56 1
1 {} {0.538989999048 0.630282796462 0.484851713608} H27 57 1
1 {} {0.599228395081 0.825610508296 0.464907960204} H28 58 1
1 {} {0.602038425496 0.780687957395 0.567248362035} H29 59 1
1 {} {0.567915387378 0.751015232377 0.47911842581} H30 60 1
1 {} {0.651292467047 0.751343966446 0.301155620016} H31 61 1
1 {} {0.695533308181 0.801117528248 0.509881364965} H32 62 1
1 {} {0.652289021886 0.416562038601 0.346191816375} H33 63 1
1 {} {0.679942984859 0.401231730877 0.497739263341} H34 64 1
1 {} {0.534085447326 0.288201487897 0.405374537011} H35 65 1
1 {} {0.567683600577 0.363059816012 0.292927599314} H36 66 1
1 {} {0.533542655645 0.415490923206 0.573762494486} H37 67 1
1 {} {0.553545962748 0.296667749396 0.579226589865} H38 68 1
1 {} {0.612532295868 0.433465677219 0.669416816603} H39 69 1
1 {} {0.632975002592 0.355771289675 0.667602611023} H40 70 1
1 {} {0.635502911318 0.268573366004 0.29096232906} H41 71 1
1 {} {0.620427066667 0.219722743818 0.37646585779} 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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@Columns Bond
AsymmetricBond reference AsymmetricBond
Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
Key int 0
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Criteria string {{}}
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
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@data
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