iterations/neb0_image04_iter31.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 {} {0.21040649818 0.527754543729 0.318286340364} C1 1 1
14 {} {0.264265075284 0.490642380113 0.276461933676} Si1 2 1
14 {} {0.163707480895 0.536215272772 0.237382150887} Si2 3 1
8 {} {0.276787513155 0.523416152012 0.178385160088} O1 4 1
8 {} {0.304180876382 0.511154859166 0.347424221655} O2 5 1
6 {} {0.262309696491 0.397462428284 0.269654196218} C2 6 1
6 {} {0.132137599981 0.45652761958 0.219670164991} C3 7 1
8 {} {0.188127180629 0.562127000917 0.143038417377} O3 8 1
8 {} {0.128335982654 0.597233356196 0.264595710811} O4 9 1
14 {} {0.355678008098 0.540073639894 0.352684705442} Si3 10 1
7 {} {0.390333375479 0.476978324334 0.394257395929} N1 11 1
14 {} {0.44451628976 0.47530543069 0.352404750734} Si4 12 1
14 {} {0.370065242084 0.422763237417 0.477198754332} Si5 13 1
7 {} {0.340929332967 0.46059333778 0.562568698776} N2 14 1
7 {} {0.465536897959 0.555638413582 0.35721146699} N3 15 1
1 {} {0.198761099454 0.499170379883 0.376771858403} H1 16 1
1 {} {0.218269595984 0.578600140134 0.342407292031} H2 17 1
1 {} {0.251352983981 0.543952226803 0.147883067253} H3 18 1
1 {} {0.257119974723 0.374431781692 0.335455194626} H4 19 1
1 {} {0.294024559104 0.378446618814 0.242869885802} H5 20 1
1 {} {0.23553317481 0.380499423376 0.224866196994} H6 21 1
1 {} {0.105626887942 0.462796268457 0.169616010583} H7 22 1
1 {} {0.116568901638 0.438858667758 0.281875301632} H8 23 1
1 {} {0.154490473962 0.416643974783 0.196067457299} H9 24 1
1 {} {0.169625712475 0.585225210119 0.0999328759294} H10 25 1
1 {} {0.0999639574033 0.584806004375 0.290499027437} H11 26 1
1 {} {0.372144073847 0.56001595147 0.262856870607} H12 27 1
1 {} {0.354607539622 0.598876368652 0.413829062471} H13 28 1
1 {} {0.468938027743 0.423440132501 0.405638591399} H14 29 1
1 {} {0.446820967776 0.457316178338 0.255887124866} H15 30 1
1 {} {0.338641047456 0.373619704027 0.43675553042} H16 31 1
1 {} {0.409621141396 0.388578574823 0.51622662267} H17 32 1
1 {} {0.309299597426 0.477080587737 0.551433139834} H18 33 1
1 {} {0.356908788001 0.491085028187 0.606454714} H19 34 1
1 {} {0.489592425766 0.569545048087 0.312908502124} H20 35 1
1 {} {0.470933919674 0.57759917371 0.417497539891} H21 36 1
6 {} {0.650206980946 0.638307670064 0.494271015409} C4 37 1
14 {} {0.61079257144 0.574475263738 0.447001652172} Si6 38 1
14 {} {0.647542653465 0.724871697892 0.449297793104} Si7 39 1
8 {} {0.60759340594 0.582712166508 0.337362908126} O5 40 1
8 {} {0.63037493495 0.499564970809 0.470751581641} O6 41 1
6 {} {0.554098573855 0.580585432072 0.497322755119} C5 42 1
6 {} {0.599885959522 0.77524002938 0.494062163256} C6 43 1
8 {} {0.643404907585 0.713872175435 0.338856330613} O7 44 1
8 {} {0.695070088148 0.766314666542 0.464980730208} O8 45 1
14 {} {0.640717980006 0.421622538647 0.44292398795} Si8 46 1
7 {} {0.595314484328 0.369542382262 0.460932196444} N4 47 1
14 {} {0.575754251796 0.320306485506 0.372337088784} Si9 48 1
14 {} {0.570647301926 0.366076720491 0.567432597566} Si10 49 1
7 {} {0.605882422483 0.38491037714 0.654384664574} N5 50 1
7 {} {0.610727574816 0.257555123751 0.334984050812} N6 51 1
1 {} {0.645819572702 0.639636704493 0.567277132774} H22 52 1
1 {} {0.684279996075 0.619655063279 0.481840066008} H23 53 1
1 {} {0.6202374234 0.624727369037 0.31496427541} H24 54 1
1 {} {0.554042691801 0.571071906675 0.569574504789} H25 55 1
1 {} {0.532875148528 0.542622664287 0.465512213652} H26 56 1
1 {} {0.539197360908 0.630043584588 0.485319580286} H27 57 1
1 {} {0.599137593494 0.82569171759 0.464691124359} H28 58 1
1 {} {0.601960773176 0.780785854151 0.567006621331} H29 59 1
1 {} {0.567785296221 0.751143196202 0.478967484457} H30 60 1
1 {} {0.65123218809 0.75137013629 0.300875562095} H31 61 1
1 {} {0.69543635571 0.801271115823 0.509810185567} H32 62 1
1 {} {0.652206938788 0.416638852058 0.346155738637} H33 63 1
1 {} {0.679904803486 0.40125216801 0.497729942071} H34 64 1
1 {} {0.534000142753 0.288312276459 0.405170690583} H35 65 1
1 {} {0.567575016986 0.363123576605 0.292744370431} H36 66 1
1 {} {0.533394525588 0.41536882489 0.573850135348} H37 67 1
1 {} {0.553527674357 0.296578577276 0.579068818358} H38 68 1
1 {} {0.612414539018 0.433460647236 0.669174982254} H39 69 1
1 {} {0.632889272674 0.355858102562 0.667527642457} H40 70 1
1 {} {0.635355648973 0.268584458618 0.290626383692} H41 71 1
1 {} {0.620228878263 0.219674992734 0.376063237913} 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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