iterations/neb0_image05_iter18.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_image05
@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 {} {0.21295495009 0.527291319187 0.322518993909} C1 1 1
14 {} {0.266862303415 0.490286991816 0.280778799407} Si1 2 1
14 {} {0.166264792792 0.535695149776 0.241539495596} Si2 3 1
8 {} {0.279451940382 0.523238292531 0.182911604503} O1 4 1
8 {} {0.306847664396 0.510610440526 0.351687819202} O2 5 1
6 {} {0.264903329923 0.397107874728 0.273723942038} C2 6 1
6 {} {0.134714175582 0.4560145274 0.223824462468} C3 7 1
8 {} {0.190718415702 0.561655372047 0.147266038815} O3 8 1
8 {} {0.130910967349 0.596769323786 0.268570764831} O4 9 1
14 {} {0.358292458784 0.539503694983 0.356820024959} Si3 10 1
7 {} {0.392860333323 0.476490775932 0.398583905719} N1 11 1
14 {} {0.447010438797 0.474579386908 0.356743780632} Si4 12 1
14 {} {0.372656247584 0.422331093623 0.481362944651} Si5 13 1
7 {} {0.343541657249 0.460164716538 0.566717517659} N2 14 1
7 {} {0.467754789407 0.555066965062 0.361031373897} N3 15 1
1 {} {0.201341835516 0.498654513231 0.380976238478} H1 16 1
1 {} {0.220819970308 0.578126446576 0.346669379861} H2 17 1
1 {} {0.253979595052 0.543493074419 0.152133863186} H3 18 1
1 {} {0.259751139909 0.374069002484 0.339517430109} H4 19 1
1 {} {0.296616822225 0.378027520821 0.247004770176} H5 20 1
1 {} {0.238124334574 0.380010907132 0.2290358701} H6 21 1
1 {} {0.108203811741 0.462269468995 0.173766188491} H7 22 1
1 {} {0.119170283111 0.438312308117 0.28602244438} H8 23 1
1 {} {0.157110468161 0.416209975051 0.200200483111} H9 24 1
1 {} {0.172210888814 0.58471765819 0.104065256967} H10 25 1
1 {} {0.102522687077 0.584463764773 0.294622155819} H11 26 1
1 {} {0.374703099319 0.559466224568 0.267034992003} H12 27 1
1 {} {0.357208989802 0.59830769096 0.41785381928} H13 28 1
1 {} {0.471524509839 0.423028201108 0.409888568509} H14 29 1
1 {} {0.449596996908 0.457228644756 0.260237300775} H15 30 1
1 {} {0.341248911896 0.37324193401 0.440953781258} H16 31 1
1 {} {0.412179649558 0.388126038304 0.520428461492} H17 32 1
1 {} {0.311932566656 0.476677283659 0.555663839303} H18 33 1
1 {} {0.359550862075 0.490608230366 0.610624587214} H19 34 1
1 {} {0.49213689732 0.569373791994 0.317575237118} H20 35 1
1 {} {0.473503805872 0.577040122301 0.421111803377} H21 36 1
6 {} {0.647475269138 0.638716267193 0.490047962728} C4 37 1
14 {} {0.608244472643 0.574925595083 0.44261485534} Si6 38 1
14 {} {0.644910532099 0.725244958031 0.445197862943} Si7 39 1
8 {} {0.605153660676 0.583145556392 0.332990511256} O5 40 1
8 {} {0.627516584629 0.500000696076 0.466476753177} O6 41 1
6 {} {0.551762583624 0.581352945369 0.493313061704} C5 42 1
6 {} {0.597332204892 0.775681124528 0.490002778115} C6 43 1
8 {} {0.640565886198 0.71443668705 0.334767568192} O7 44 1
8 {} {0.692539516575 0.766595289856 0.460861092185} O8 45 1
14 {} {0.638117898287 0.422122503125 0.438684251429} Si8 46 1
7 {} {0.59276866032 0.369833697208 0.456526882096} N4 47 1
14 {} {0.573235045162 0.32073085255 0.368316964229} Si9 48 1
14 {} {0.568054365912 0.366613625581 0.563297841044} Si10 49 1
7 {} {0.603243792312 0.385329433234 0.649724496162} N5 50 1
7 {} {0.608161352859 0.25787044273 0.330731368678} N6 51 1
1 {} {0.643153550289 0.640071073348 0.563071756693} H22 52 1
1 {} {0.681476881461 0.619922088809 0.477634983646} H23 53 1
1 {} {0.617724999115 0.625240714299 0.310814568975} H24 54 1
1 {} {0.551309141174 0.571290430302 0.565353870473} H25 55 1
1 {} {0.530803817055 0.543250635875 0.461407918214} H26 56 1
1 {} {0.536616230189 0.630639657871 0.48095313869} H27 57 1
1 {} {0.596554025041 0.826097232248 0.460560727036} H28 58 1
1 {} {0.599367740239 0.781202891855 0.562950893422} H29 59 1
1 {} {0.565260066619 0.751551276363 0.474808348773} H30 60 1
1 {} {0.648625277587 0.751803729794 0.296794214897} H31 61 1
1 {} {0.6928728919 0.801627815843 0.505534692187} H32 62 1
1 {} {0.649605578206 0.417085791229 0.341838384628} H33 63 1
1 {} {0.677257378072 0.40181440048 0.493409410982} H34 64 1
1 {} {0.531447778621 0.288758645957 0.401094898778} H35 65 1
1 {} {0.565031025466 0.363520359824 0.28878767102} H36 66 1
1 {} {0.530806046492 0.416032727447 0.569706984507} H37 67 1
1 {} {0.550883224058 0.297083392261 0.574975175256} H38 68 1
1 {} {0.609832846851 0.433895482512 0.66512414143} H39 69 1
1 {} {0.630305443463 0.356285820964 0.66334493517} H40 70 1
1 {} {0.632787411024 0.269089280609 0.286589092552} H41 71 1
1 {} {0.617692082906 0.220181098986 0.37203015827} 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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@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
@end