iterations/neb0_image05_iter42.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 {} {0.215801667733 0.527308339671 0.325135596494} C1 1 1
14 {} {0.26913221851 0.489051170159 0.285239544372} Si1 2 1
14 {} {0.169309439646 0.53432588497 0.244726082929} Si2 3 1
8 {} {0.28122717535 0.516972374193 0.183920752506} O1 4 1
8 {} {0.308279780677 0.512045508282 0.356022320387} O2 5 1
6 {} {0.267309082324 0.395938709601 0.279036648314} C2 6 1
6 {} {0.13756942904 0.454893447891 0.227874955482} C3 7 1
8 {} {0.192757834853 0.562670513432 0.151312259526} O3 8 1
8 {} {0.13379695408 0.593114546725 0.276422425381} O4 9 1
14 {} {0.359915867962 0.539871992774 0.361745423991} Si3 10 1
7 {} {0.391394932571 0.473371508069 0.401372129553} N1 11 1
14 {} {0.43945697407 0.467686250332 0.337699262304} Si4 12 1
14 {} {0.374334809638 0.420700839972 0.487777170448} Si5 13 1
7 {} {0.345021994518 0.458672695708 0.572848872219} N2 14 1
7 {} {0.436816197215 0.564624417747 0.305869945689} N3 15 1
1 {} {0.204317194729 0.498605645624 0.383494814347} H1 16 1
1 {} {0.224525096471 0.578043819166 0.348396478009} H2 17 1
1 {} {0.25771514701 0.54266248796 0.154432229004} H3 18 1
1 {} {0.261852360685 0.371470390355 0.343474496309} H4 19 1
1 {} {0.298786067641 0.375761033333 0.252757920215} H5 20 1
1 {} {0.240466782781 0.379951089656 0.233903766816} H6 21 1
1 {} {0.11111677882 0.462733574999 0.177929693562} H7 22 1
1 {} {0.121640713689 0.438501885085 0.290581055472} H8 23 1
1 {} {0.159239074384 0.414073703664 0.204514548183} H9 24 1
1 {} {0.173213153788 0.585357691381 0.108400810787} H10 25 1
1 {} {0.105049202961 0.580602809036 0.301389452763} H11 26 1
1 {} {0.376092291826 0.559145921848 0.273395073471} H12 27 1
1 {} {0.359920196529 0.59753723788 0.423273059649} H13 28 1
1 {} {0.474160264081 0.433899511343 0.404522748905} H14 29 1
1 {} {0.448126963426 0.438035743146 0.249467872584} H15 30 1
1 {} {0.343408981283 0.37101151115 0.446217862297} H16 31 1
1 {} {0.41514030833 0.387291015475 0.523271967019} H17 32 1
1 {} {0.314173121728 0.476201083403 0.559658374256} H18 33 1
1 {} {0.360965958514 0.491349067819 0.614765672754} H19 34 1
1 {} {0.487006373916 0.558147777437 0.310931873005} H20 35 1
1 {} {0.431893625557 0.583672492198 0.371785034774} H21 36 1
6 {} {0.653806402168 0.643364996975 0.485009351614} C4 37 1
14 {} {0.615582403869 0.58052117731 0.451635706568} Si6 38 1
14 {} {0.643962402559 0.728144625133 0.439117062865} Si7 39 1
8 {} {0.594505435333 0.58770221222 0.343328612885} O5 40 1
8 {} {0.629554043159 0.501219720616 0.462709202603} O6 41 1
6 {} {0.569714954723 0.588104807719 0.532186948069} C5 42 1
6 {} {0.595232442407 0.776909808152 0.485699201369} C6 43 1
8 {} {0.638311241921 0.715215034508 0.329241617162} O7 44 1
8 {} {0.691015737966 0.771191547351 0.453949910501} O8 45 1
14 {} {0.636320481033 0.422692148329 0.436476253793} Si8 46 1
7 {} {0.590510061865 0.370328709055 0.451837483505} N4 47 1
14 {} {0.571551309762 0.320776458965 0.365660117594} Si9 48 1
14 {} {0.563847088336 0.366707159896 0.556232642621} Si10 49 1
7 {} {0.602940050863 0.386190807922 0.643091239345} N5 50 1
7 {} {0.603384620894 0.257556056535 0.322324801568} N6 51 1
1 {} {0.643884278698 0.641347925741 0.556419783449} H22 52 1
1 {} {0.688148846148 0.627979290577 0.4741765815} H23 53 1
1 {} {0.612189117256 0.622998839801 0.308880187281} H24 54 1
1 {} {0.564953247139 0.586513715422 0.605763610764} H25 55 1
1 {} {0.568259217297 0.526965501356 0.503537145382} H26 56 1
1 {} {0.542429103997 0.623767274759 0.493764178933} H27 57 1
1 {} {0.594006265453 0.827216736324 0.455492992548} H28 58 1
1 {} {0.597017151194 0.782810252714 0.558792167071} H29 59 1
1 {} {0.562903827895 0.753310644616 0.470856105683} H30 60 1
1 {} {0.646223295346 0.751720708646 0.289980117226} H31 61 1
1 {} {0.690907618088 0.803639104331 0.500437653798} H32 62 1
1 {} {0.646988342812 0.418515184544 0.337391495122} H33 63 1
1 {} {0.675720526317 0.403359685498 0.490608375842} H34 64 1
1 {} {0.529003923667 0.29057765124 0.398121963148} H35 65 1
1 {} {0.562456459322 0.364740148496 0.285722118307} H36 66 1
1 {} {0.527350149561 0.415199925098 0.571343620714} H37 67 1
1 {} {0.548880171688 0.295740351469 0.571275517075} H38 68 1
1 {} {0.605938551287 0.433856167075 0.660957988748} H39 69 1
1 {} {0.627267231934 0.357335026231 0.660045825171} H40 70 1
1 {} {0.628732669818 0.269428322468 0.280364407923} H41 71 1
1 {} {0.613245056657 0.218351483008 0.36380826444} 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 {{}}
DisplayLine int 0
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
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