iterations/neb0_image08_iter14.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 {} {0.220901603562 0.525815617153 0.335461769795} C1 1 1
14 {} {0.2748546227 0.48882259305 0.293660377726} Si1 2 1
14 {} {0.174228128719 0.534291180709 0.254440183885} Si2 3 1
8 {} {0.287420648365 0.52191633579 0.195842314453} O1 4 1
8 {} {0.314794114451 0.509194210579 0.364556951346} O2 5 1
6 {} {0.272871377433 0.395637177908 0.286600124917} C2 6 1
6 {} {0.142662905999 0.454587684417 0.236715733385} C3 7 1
8 {} {0.198721729457 0.560213283603 0.160190656253} O3 8 1
8 {} {0.138861073573 0.595365294541 0.28137482023} O4 9 1
14 {} {0.366294537849 0.538015884 0.369601561577} Si3 10 1
7 {} {0.400636492133 0.474910006171 0.411652157202} N1 11 1
14 {} {0.453918321577 0.472045377653 0.368336801564} Si4 12 1
14 {} {0.380514444677 0.420990518595 0.494547785231} Si5 13 1
7 {} {0.35149531935 0.458690839184 0.579643861172} N2 14 1
7 {} {0.472367239928 0.554245003583 0.36899942165} N3 15 1
1 {} {0.209293127974 0.497192746707 0.393925233785} H1 16 1
1 {} {0.228749101868 0.57664764989 0.359621780103} H2 17 1
1 {} {0.261902185252 0.542028193992 0.165074390045} H3 18 1
1 {} {0.267712782562 0.372659749975 0.352437200961} H4 19 1
1 {} {0.304585923659 0.376600845451 0.259846157651} H5 20 1
1 {} {0.246094939126 0.378542612979 0.241911749736} H6 21 1
1 {} {0.116150326307 0.46078012558 0.186650885876} H7 22 1
1 {} {0.127126279328 0.43683823652 0.298903880428} H8 23 1
1 {} {0.165068767516 0.414783185488 0.213092193325} H9 24 1
1 {} {0.180201403453 0.583231000383 0.116952918759} H10 25 1
1 {} {0.110476170203 0.583058756099 0.307460358549} H11 26 1
1 {} {0.382644153057 0.558000221544 0.279863356093} H12 27 1
1 {} {0.365182794054 0.596822947983 0.430711468809} H13 28 1
1 {} {0.479497211124 0.421961263445 0.42257878196} H14 29 1
1 {} {0.457622964798 0.455574989383 0.272770449164} H15 30 1
1 {} {0.349220679463 0.371793056538 0.453830117968} H16 31 1
1 {} {0.420140275931 0.38669875944 0.533262298442} H17 32 1
1 {} {0.319938450669 0.475192135711 0.568537312822} H18 33 1
1 {} {0.367512207605 0.489087973929 0.623484472618} H19 34 1
1 {} {0.499030979965 0.567761537605 0.330787539287} H20 35 1
1 {} {0.477691573931 0.576152325353 0.429412999261} H21 36 1
6 {} {0.639733624373 0.640236562527 0.477127287829} C4 37 1
14 {} {0.601133210079 0.576640914228 0.43018372154} Si6 38 1
14 {} {0.636995491648 0.726664642236 0.432365819755} Si7 39 1
8 {} {0.597067350821 0.5845771318 0.320317581942} O5 40 1
8 {} {0.619554109068 0.501337107777 0.453470588426} O6 41 1
6 {} {0.546240193663 0.584113184822 0.48353722102} C5 42 1
6 {} {0.589369310914 0.777107927239 0.477076369419} C6 43 1
8 {} {0.632653747123 0.715838665329 0.321862048249} O7 44 1
8 {} {0.684556456187 0.768059846027 0.448017173828} O8 45 1
14 {} {0.630084493027 0.423404518866 0.425764020369} Si8 46 1
7 {} {0.584777543276 0.371422484133 0.443911397368} N4 47 1
14 {} {0.5653579214 0.321893596655 0.355337562226} Si9 48 1
14 {} {0.560028113725 0.368026487642 0.550060825805} Si10 49 1
7 {} {0.595384781811 0.386784911012 0.637069926925} N5 50 1
7 {} {0.60020569753 0.259340257647 0.317831693142} N6 51 1
1 {} {0.635141771289 0.64149615967 0.550104860251} H22 52 1
1 {} {0.673597285834 0.621374551986 0.464776671739} H23 53 1
1 {} {0.60972939254 0.626694450159 0.297980902977} H24 54 1
1 {} {0.543825948526 0.572863619924 0.554536205205} H25 55 1
1 {} {0.527469416563 0.543746326927 0.452402295398} H26 56 1
1 {} {0.529218574014 0.631539254301 0.468477423539} H27 57 1
1 {} {0.58859493443 0.827547907377 0.447690682675} H28 58 1
1 {} {0.591406545618 0.782637716256 0.550025844774} H29 59 1
1 {} {0.557283347848 0.752985049625 0.461909168085} H30 60 1
1 {} {0.640651496207 0.75327933031 0.283939370895} H31 61 1
1 {} {0.684904058184 0.803081373501 0.4926490276} H32 62 1
1 {} {0.641651347676 0.418547430691 0.328972228421} H33 63 1
1 {} {0.669311494002 0.403264532095 0.480537048853} H34 64 1
1 {} {0.523482412162 0.290211720061 0.388224432987} H35 65 1
1 {} {0.557052581421 0.365019127739 0.275898089956} H36 66 1
1 {} {0.523024003636 0.417457365761 0.557100894761} H37 67 1
1 {} {0.542896161755 0.298602220804 0.562133327515} H38 68 1
1 {} {0.601892984236 0.435406565419 0.652310370746} H39 69 1
1 {} {0.622407054222 0.357686347984 0.650489994722} H40 70 1
1 {} {0.62484587426 0.270552886027 0.273789315878} H41 71 1
1 {} {0.609764269462 0.221711457123 0.359186661943} 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}}}
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@data
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Atom2 reference AsymmetricAtom
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@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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Table string {{}}
Type string atom
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@data
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