iterations/neb0_image08_iter45.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_image08
@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 {} {0.224359176388 0.52522397059 0.341073191231} C1 1 1
14 {} {0.277794458488 0.487909757113 0.299179259478} Si1 2 1
14 {} {0.178012680209 0.53369606592 0.260231105879} Si2 3 1
8 {} {0.290637688536 0.519410855952 0.200641501823} O1 4 1
8 {} {0.315992575319 0.511090583918 0.371877787157} O2 5 1
6 {} {0.276552302731 0.394691130776 0.292969309103} C2 6 1
6 {} {0.146407234698 0.454034026404 0.242508436161} C3 7 1
8 {} {0.202552791591 0.560867931868 0.166674593797} O3 8 1
8 {} {0.142543477263 0.593928887335 0.288509232287} O4 9 1
14 {} {0.368042966825 0.537425689096 0.373472939139} Si3 10 1
7 {} {0.398457202986 0.468932134388 0.413166714156} N1 11 1
14 {} {0.445470713354 0.464276378989 0.345921803408} Si4 12 1
14 {} {0.382581040716 0.418559986416 0.501924137296} Si5 13 1
7 {} {0.354314002668 0.457386147114 0.588131417274} N2 14 1
7 {} {0.437821974162 0.564014269329 0.310795315706} N3 15 1
1 {} {0.212993460098 0.496603396545 0.399695309469} H1 16 1
1 {} {0.23281946532 0.57596446786 0.365004373156} H2 17 1
1 {} {0.265637444743 0.54137778165 0.170281734858} H3 18 1
1 {} {0.271246118077 0.371395334002 0.358434762648} H4 19 1
1 {} {0.308182610868 0.375389064366 0.266297215229} H5 20 1
1 {} {0.249781278614 0.378005688054 0.248139502137} H6 21 1
1 {} {0.119877911426 0.460514494489 0.192589970712} H7 22 1
1 {} {0.130760451861 0.436693905344 0.304882667471} H8 23 1
1 {} {0.168519095277 0.41377851361 0.219168698932} H9 24 1
1 {} {0.18350125507 0.582843931867 0.123040331078} H10 25 1
1 {} {0.114067704122 0.581229076182 0.314151455422} H11 26 1
1 {} {0.383665520655 0.556568011558 0.284021729148} H12 27 1
1 {} {0.369458373756 0.595890570636 0.436894071062} H13 28 1
1 {} {0.482267079667 0.436733859815 0.415231094317} H14 29 1
1 {} {0.455973709825 0.431857137828 0.259876946574} H15 30 1
1 {} {0.351351686304 0.36751505378 0.46239202591} H16 31 1
1 {} {0.423807910239 0.385999156468 0.538850634639} H17 32 1
1 {} {0.323324062183 0.474962054977 0.575260934281} H18 33 1
1 {} {0.370453903021 0.488876802971 0.630152717532} H19 34 1
1 {} {0.484616411156 0.561255332311 0.317940638291} H20 35 1
1 {} {0.421194402499 0.587248062679 0.372045102379} H21 36 1
6 {} {0.648995129213 0.64494069606 0.471687769343} C4 37 1
14 {} {0.611060897404 0.582410053688 0.438476017758} Si6 38 1
14 {} {0.635955621831 0.729649345699 0.425107413599} Si7 39 1
8 {} {0.588754956905 0.588495856285 0.332615270926} O5 40 1
8 {} {0.622065766035 0.501658851514 0.44695505813} O6 41 1
6 {} {0.565402157046 0.589377085248 0.521955489916} C5 42 1
6 {} {0.586142488938 0.777117896682 0.470688323884} C6 43 1
8 {} {0.630248106819 0.716472118309 0.315300683372} O7 44 1
8 {} {0.682320500124 0.774075998387 0.439638286091} O8 45 1
14 {} {0.627598636283 0.422836142596 0.420817602782} Si8 46 1
7 {} {0.58105789806 0.371750325395 0.437424497624} N4 47 1
14 {} {0.561768147566 0.322531246084 0.350418328028} Si9 48 1
14 {} {0.556986465276 0.368087931838 0.546375284833} Si10 49 1
7 {} {0.592817538559 0.38674067484 0.630003349791} N5 50 1
7 {} {0.596018209618 0.259128252996 0.310582414879} N6 51 1
1 {} {0.635719390635 0.642852456286 0.541883616286} H22 52 1
1 {} {0.683987125781 0.63080482793 0.4632236023} H23 53 1
1 {} {0.602311439523 0.624699404097 0.295129385368} H24 54 1
1 {} {0.562186606198 0.59200738948 0.597559554733} H25 55 1
1 {} {0.568799845054 0.52478849883 0.500014836908} H26 56 1
1 {} {0.535908070779 0.619618369633 0.481305720452} H27 57 1
1 {} {0.585105519061 0.827753025729 0.441187504667} H28 58 1
1 {} {0.587891052044 0.7833618526 0.543621665084} H29 59 1
1 {} {0.553727068946 0.753732229034 0.455605433564} H30 60 1
1 {} {0.636691243946 0.753801376667 0.276224651361} H31 61 1
1 {} {0.681676602996 0.806304324352 0.487396168879} H32 62 1
1 {} {0.637986799524 0.418474812008 0.322155858688} H33 63 1
1 {} {0.666628649716 0.402592497455 0.475310709664} H34 64 1
1 {} {0.519790327658 0.290611635568 0.382753866511} H35 65 1
1 {} {0.553237137467 0.36589339149 0.270590226195} H36 66 1
1 {} {0.520534868876 0.417980276564 0.558133554293} H37 67 1
1 {} {0.539162985406 0.298309682483 0.556449264568} H38 68 1
1 {} {0.597941251293 0.435469488922 0.646991149162} H39 69 1
1 {} {0.619903381602 0.358087224417 0.646070213568} H40 70 1
1 {} {0.620676765422 0.271059178496 0.267303515173} H41 71 1
1 {} {0.605579061467 0.221679010334 0.351423142576} 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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@data
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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
@end