iterations/neb0_image04_iter24.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 {} {0.210321366703 0.527764200042 0.318253680277} C1 1 1
14 {} {0.264221863083 0.490735267127 0.276446141538} Si1 2 1
14 {} {0.163628576367 0.536232513767 0.237277855805} Si2 3 1
8 {} {0.276781278303 0.523686596588 0.178539233313} O1 4 1
8 {} {0.304181973687 0.511086493413 0.347369028822} O2 5 1
6 {} {0.26226330997 0.397563575802 0.269479247517} C2 6 1
6 {} {0.132071892563 0.456535999671 0.219570519228} C3 7 1
8 {} {0.188108676018 0.562089506445 0.142985646434} O3 8 1
8 {} {0.12828402992 0.597313860228 0.264327882079} O4 9 1
14 {} {0.355656578081 0.540014702416 0.352556015776} Si3 10 1
7 {} {0.390340529539 0.477036603092 0.394230624823} N1 11 1
14 {} {0.444622376157 0.475331532117 0.352880092345} Si4 12 1
14 {} {0.3700388041 0.422830385489 0.477016307794} Si5 13 1
7 {} {0.340900049263 0.460644446139 0.562384529231} N2 14 1
7 {} {0.466110894424 0.555373433905 0.358252379616} N3 15 1
1 {} {0.198698456828 0.49915016894 0.376715378879} H1 16 1
1 {} {0.218174369695 0.578601278444 0.342403371822} H2 17 1
1 {} {0.251296115481 0.543986939925 0.147856521122} H3 18 1
1 {} {0.257099279713 0.374544907893 0.335294148245} H4 19 1
1 {} {0.293981583302 0.378518717808 0.242721255963} H5 20 1
1 {} {0.235490991276 0.380498150465 0.224761760896} H6 21 1
1 {} {0.105562562814 0.462757178779 0.16950474037} H7 22 1
1 {} {0.116526354574 0.438814134002 0.281752495602} H8 23 1
1 {} {0.154460933298 0.416711761427 0.195948159371} H9 24 1
1 {} {0.169594591995 0.585202927556 0.0998021209279} H10 25 1
1 {} {0.0998820278565 0.58494794736 0.290340371501} H11 26 1
1 {} {0.372089669509 0.559974319853 0.262716817122} H12 27 1
1 {} {0.354564316833 0.598850958483 0.413642598078} H13 28 1
1 {} {0.468889958098 0.423270530108 0.405752416386} H14 29 1
1 {} {0.44692464423 0.457862121293 0.256203296331} H15 30 1
1 {} {0.338593698805 0.373697368103 0.436666115081} H16 31 1
1 {} {0.40954864616 0.38859799093 0.516185424172} H17 32 1
1 {} {0.309293461338 0.47712751445 0.551389425991} H18 33 1
1 {} {0.356904405315 0.491070470978 0.606355989624} H19 34 1
1 {} {0.489633808557 0.569921943197 0.313310707577} H20 35 1
1 {} {0.471832219318 0.577444571466 0.418287487409} H21 36 1
6 {} {0.650023906266 0.638158464879 0.494366387195} C4 37 1
14 {} {0.610631525663 0.574322272805 0.446733495388} Si6 38 1
14 {} {0.647542271103 0.724764114711 0.449488063605} Si7 39 1
8 {} {0.607894323763 0.582601979279 0.337032848091} O5 40 1
8 {} {0.630228095617 0.499530493135 0.470803283865} O6 41 1
6 {} {0.553780908181 0.580501847998 0.496544029294} C5 42 1
6 {} {0.599948144717 0.77521072061 0.49422014173} C6 43 1
8 {} {0.643339731057 0.713916344425 0.339018359621} O7 44 1
8 {} {0.695128706217 0.766167540964 0.465176387378} O8 45 1
14 {} {0.640740180685 0.421606255316 0.442948073997} Si8 46 1
7 {} {0.595370209151 0.36946707004 0.460987978892} N4 47 1
14 {} {0.575826389508 0.320244193313 0.372455762513} Si9 48 1
14 {} {0.570698246336 0.366098389359 0.567532278452} Si10 49 1
7 {} {0.605910831412 0.384860544363 0.654435757752} N5 50 1
7 {} {0.610836988371 0.257524579518 0.335112886415} N6 51 1
1 {} {0.645791810621 0.639600789321 0.567431060717} H22 52 1
1 {} {0.684076723826 0.619409538975 0.481928753269} H23 53 1
1 {} {0.620380986097 0.624804105958 0.315024366432} H24 54 1
1 {} {0.553713068007 0.5706751225 0.568641207046} H25 55 1
1 {} {0.532205593978 0.543060243221 0.464642047735} H26 56 1
1 {} {0.539059212182 0.630247983541 0.484997953923} H27 57 1
1 {} {0.599194282322 0.825630200005 0.464831564741} H28 58 1
1 {} {0.602004857099 0.780722886207 0.56716834925} H29 59 1
1 {} {0.567869991126 0.751065305488 0.479068504043} H30 60 1
1 {} {0.651268901621 0.751350493385 0.301060674351} H31 61 1
1 {} {0.695498284255 0.80115456778 0.509833256053} H32 62 1
1 {} {0.652255015223 0.416595017555 0.346182106105} H33 63 1
1 {} {0.679927674749 0.401250290479 0.497733201628} H34 64 1
1 {} {0.53405210622 0.288239814472 0.405295906208} H35 65 1
1 {} {0.567642327329 0.363073120384 0.292869619388} H36 66 1
1 {} {0.533481951084 0.415460042763 0.573799085716} H37 67 1
1 {} {0.553538203454 0.296632603561 0.579169758156} H38 68 1
1 {} {0.612495271755 0.433476237844 0.669334256942} H39 69 1
1 {} {0.63295114757 0.355803809615 0.667583962618} H40 70 1
1 {} {0.635441917957 0.268579218596 0.290850744292} H41 71 1
1 {} {0.620353764543 0.219705717864 0.376326233239} 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
IgtJ int 0
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Length int 1
Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end