iterations/neb0_image02_iter15.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_image02
@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 {} {0.205072686889 0.52873295652 0.309831850382} C1 1 1
14 {} {0.259008159683 0.491760131969 0.268077333319} Si1 2 1
14 {} {0.158369900777 0.537210280428 0.228861872079} Si2 3 1
8 {} {0.271620879553 0.524848770619 0.170266264953} O1 4 1
8 {} {0.299028742031 0.511980941711 0.33897486558} O2 5 1
6 {} {0.257054363914 0.398579708133 0.261011283055} C2 6 1
6 {} {0.126847895172 0.457473958628 0.211098922938} C3 7 1
8 {} {0.182870721826 0.562975338001 0.134559303072} O3 8 1
8 {} {0.123049314728 0.59837671364 0.255783952505} O4 9 1
14 {} {0.350508908276 0.540950938847 0.344099454591} Si3 10 1
7 {} {0.385246023282 0.478036203289 0.38570452635} N1 11 1
14 {} {0.439645116014 0.476424510939 0.344802963386} Si4 12 1
14 {} {0.364879157022 0.42384511996 0.468523234292} Si5 13 1
7 {} {0.335714868925 0.461596103944 0.553921329308} N2 14 1
7 {} {0.461624858703 0.556119175312 0.350988834448} N3 15 1
1 {} {0.193485041901 0.50010040319 0.368301989234} H1 16 1
1 {} {0.212940909299 0.57955211275 0.333997917113} H2 17 1
1 {} {0.246101599645 0.544943485336 0.139467396413} H3 18 1
1 {} {0.251903589371 0.375558035863 0.326825671199} H4 19 1
1 {} {0.288771319421 0.37951944032 0.234255079322} H5 20 1
1 {} {0.230287296083 0.381452377194 0.216320069082} H6 21 1
1 {} {0.100336909567 0.463687239222 0.161034343823} H7 22 1
1 {} {0.111313454799 0.439739970511 0.273291366857} H8 23 1
1 {} {0.149269820544 0.417682692203 0.187478320841} H9 24 1
1 {} {0.164395991536 0.586126727341 0.0913683045482} H10 25 1
1 {} {0.0946706298093 0.585987165998 0.281852308288} H11 26 1
1 {} {0.3668720615 0.56090686309 0.254233772508} H12 27 1
1 {} {0.349352956538 0.599763638623 0.405124203967} H13 28 1
1 {} {0.463668330362 0.424051927709 0.3974203377} H14 29 1
1 {} {0.441773630567 0.459123767818 0.248073373352} H15 30 1
1 {} {0.333386376401 0.37467450861 0.42825135108} H16 31 1
1 {} {0.404325866418 0.389557453041 0.507804382091} H17 32 1
1 {} {0.304102961481 0.478100818153 0.542968830611} H18 33 1
1 {} {0.35170657416 0.492019906415 0.597897682443} H19 34 1
1 {} {0.484507865492 0.571117896541 0.305071520707} H20 35 1
1 {} {0.46744995526 0.57835465995 0.410869388581} H21 36 1
6 {} {0.655097939199 0.637080959605 0.502814992085} C4 37 1
14 {} {0.615610033485 0.573254941169 0.454950788911} Si6 38 1
14 {} {0.652740546364 0.723748496654 0.458012609852} Si7 39 1
8 {} {0.613294293706 0.581568564704 0.345307039499} O5 40 1
8 {} {0.635343240843 0.498529602424 0.479212710236} O6 41 1
6 {} {0.558530463094 0.579414101569 0.504087115414} C5 42 1
6 {} {0.605164683864 0.774229235996 0.502732209833} C6 43 1
8 {} {0.648418751942 0.713000682804 0.347502280855} O7 44 1
8 {} {0.700344190166 0.765142972743 0.473613069795} O8 45 1
14 {} {0.645916811945 0.420662520862 0.451307749733} Si8 46 1
7 {} {0.600620613083 0.368478405414 0.469512461323} N4 47 1
14 {} {0.581091471967 0.319208193867 0.380890345867} Si9 48 1
14 {} {0.575887006558 0.365124994906 0.575651215474} Si10 49 1
7 {} {0.61114844907 0.383920123653 0.662801852058} N5 50 1
7 {} {0.616044595085 0.256546894297 0.343583597722} N6 51 1
1 {} {0.650980488037 0.638649342578 0.575901885014} H22 52 1
1 {} {0.689174668297 0.618352563599 0.490378623059} H23 53 1
1 {} {0.625635761154 0.623906388782 0.323452912713} H24 54 1
1 {} {0.558660506938 0.569480807156 0.576214084421} H25 55 1
1 {} {0.5365030385 0.542447126984 0.472257370345} H26 56 1
1 {} {0.544085645319 0.629362128364 0.493161057565} H27 57 1
1 {} {0.604405987284 0.824646407278 0.473302622134} H28 58 1
1 {} {0.607212697734 0.779744146669 0.575674235845} H29 59 1
1 {} {0.573099385482 0.750061556718 0.487515582578} H30 60 1
1 {} {0.656473989306 0.750388578397 0.309551209245} H31 61 1
1 {} {0.700706497184 0.800164149102 0.518258338348} H32 62 1
1 {} {0.657463303964 0.415592130692 0.354562090819} H33 63 1
1 {} {0.685112929917 0.400280149719 0.506133747847} H34 64 1
1 {} {0.539279919844 0.287293426354 0.413780553501} H35 65 1
1 {} {0.572874093349 0.362120625832 0.301348633063} H36 66 1
1 {} {0.538724765004 0.414526038324 0.582197165487} H37 67 1
1 {} {0.558736521892 0.295696066106 0.587676275069} H38 68 1
1 {} {0.617703358731 0.432538489953 0.677837871897} H39 69 1
1 {} {0.63817171927 0.354800679248 0.676029019063} H40 70 1
1 {} {0.64066196936 0.267623364753 0.299362821622} H41 71 1
1 {} {0.625592782141 0.218786142395 0.384818387098} 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
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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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