iterations/neb0_image05_iter23.sci output for 43: 3.6A-->1.6A 715(amd-3) Si-CH2H...H2HC-Si two dimer closed (TSS)
Status:
finished
#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 {} {0.35661700855 0.540524828549 0.4227329775} C1 1 1
14 {} {0.337601874954 0.50741202785 0.533791976695} Si1 2 1
14 {} {0.411548765232 0.583417568551 0.418239253982} Si2 3 1
8 {} {0.340924040451 0.567697262248 0.609019757911} O1 4 1
8 {} {0.284697578269 0.485543325727 0.525785464681} O2 5 1
6 {} {0.369294254284 0.431455982741 0.569169780585} C2 6 1
6 {} {0.4605682647 0.526217353347 0.411920109439} C3 7 1
8 {} {0.413433077134 0.62716408182 0.513878560299} O3 8 1
8 {} {0.411970992429 0.634149207366 0.330232218536} O4 9 1
14 {} {0.232331159274 0.491043601267 0.556402431636} Si3 10 1
7 {} {0.212769828158 0.412318992526 0.587897043367} N1 11 1
14 {} {0.176746114958 0.408045057194 0.679772768012} Si4 12 1
14 {} {0.228368044392 0.342341401878 0.523884910092} Si5 13 1
7 {} {0.229557099592 0.354853048753 0.410315451447} N2 14 1
7 {} {0.129240774593 0.456380760389 0.672617682049} N3 15 1
1 {} {0.356304544575 0.500067061287 0.372713589072} H1 16 1
1 {} {0.33159497169 0.577508823198 0.400698746627} H2 17 1
1 {} {0.364689958872 0.599834630253 0.59594573579} H3 18 1
1 {} {0.365973298559 0.390430663383 0.520711609565} H4 19 1
1 {} {0.356643767515 0.413375314346 0.63368689133} H5 20 1
1 {} {0.405011927001 0.442422084335 0.577428497691} H6 21 1
1 {} {0.492595310537 0.55313819341 0.411586975888} H7 22 1
1 {} {0.459096040631 0.495173075838 0.3513996017} H8 23 1
1 {} {0.461064192866 0.492480867943 0.469667757584} H9 24 1
1 {} {0.438766942637 0.65638460297 0.523882234166} H10 25 1
1 {} {0.440565020381 0.642385816526 0.302085485174} H11 26 1
1 {} {0.226617632017 0.536725612525 0.634410292004} H12 27 1
1 {} {0.206865128509 0.517650213101 0.478621553847} H13 28 1
1 {} {0.1638785587 0.336325276999 0.687948584506} H14 29 1
1 {} {0.199816220931 0.432403811294 0.761646621957} H15 30 1
1 {} {0.274298782436 0.320616115746 0.548749169165} H16 31 1
1 {} {0.195241581332 0.288913437078 0.544209456879} H17 32 1
1 {} {0.256020251594 0.378720652822 0.382318486911} H18 33 1
1 {} {0.201072959078 0.365436054344 0.376278357164} H19 34 1
1 {} {0.1290581199 0.503991129058 0.696276441637} H20 35 1
1 {} {0.10657396471 0.450370749895 0.6228366871} H21 36 1
6 {} {0.585308801072 0.342229908544 0.309145181025} C4 37 1
14 {} {0.580849312174 0.375346212932 0.426331236926} Si6 38 1
14 {} {0.569329630446 0.253167136514 0.291220400409} Si7 39 1
8 {} {0.609608518577 0.326525992566 0.494280560424} O5 40 1
8 {} {0.603070510874 0.450775826263 0.431086140314} O6 41 1
6 {} {0.521748635796 0.383038517875 0.463251295273} C5 42 1
6 {} {0.508431052192 0.242509946753 0.267667875975} C6 43 1
8 {} {0.584624135197 0.214555991378 0.385480436162} O7 44 1
8 {} {0.599047392933 0.21616689201 0.211380987689} O8 45 1
14 {} {0.646852571715 0.495530132214 0.459779536879} Si8 46 1
7 {} {0.631322883621 0.57660218167 0.48682290159} N4 47 1
14 {} {0.637928946374 0.60438505606 0.597280129078} Si9 48 1
14 {} {0.607388424434 0.630275996235 0.407996897649} Si10 49 1
7 {} {0.618620299275 0.610824735929 0.298338018604} N5 50 1
7 {} {0.690645550821 0.624240634998 0.633941276051} N6 51 1
1 {} {0.56585702423 0.374009239908 0.263248609555} H22 52 1
1 {} {0.62061141472 0.347351592023 0.289504938656} H23 53 1
1 {} {0.607639512136 0.279423127904 0.476720824631} H24 54 1
1 {} {0.503081743214 0.415565881292 0.417678016393} H25 55 1
1 {} {0.520155656871 0.405518690402 0.530199203203} H26 56 1
1 {} {0.504689799186 0.334338463541 0.465624115818} H27 57 1
1 {} {0.499152742717 0.189377925666 0.263051717738} H28 58 1
1 {} {0.499125530048 0.266628505882 0.204298433448} H29 59 1
1 {} {0.488005392788 0.265335694305 0.320464757172} H30 60 1
1 {} {0.587356934937 0.166207165838 0.3832089659} H31 61 1
1 {} {0.585847687072 0.212124573365 0.152627933306} H32 62 1
1 {} {0.66888345316 0.466888158141 0.54041256898} H33 63 1
1 {} {0.678553844507 0.49524727737 0.383059442281} H34 64 1
1 {} {0.610330541186 0.666320671495 0.60363972757} H35 65 1
1 {} {0.621466418754 0.551351771566 0.658610453517} H36 66 1
1 {} {0.557626588004 0.629618386696 0.415395597334} H37 67 1
1 {} {0.624380230866 0.699167748382 0.425701206202} H38 68 1
1 {} {0.602109103768 0.572704883251 0.268048876279} H39 69 1
1 {} {0.650096497732 0.614631144732 0.273952273428} H40 70 1
1 {} {0.712047367002 0.586919156936 0.651422099116} H41 71 1
1 {} {0.707619754254 0.663302400602 0.606450507489} 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}}}
@end
@data
{a b c A B G} {0 0 0} {30 20 15 90 90 90} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{30 0 0} {0 20 0} {0 0 15}} {{0.0333333333333 0 0} {0 0.05 0} {0 0 0.0666666666667}}
@end
@Columns AsymmetricBond
Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key int 0
Order int 0
@end
@data
56 41 0 0
50 47 0 0
2 0 0 0
58 42 0 0
44 38 0 0
70 50 0 0
69 49 0 0
34 14 0 0
48 46 0 0
52 36 0 0
6 2 0 0
49 48 0 0
62 45 0 0
21 6 0 0
7 2 0 0
22 6 0 0
8 2 0 0
27 9 0 0
33 13 0 0
37 36 0 0
23 6 0 0
59 42 0 0
12 10 0 0
54 41 0 0
51 36 0 0
61 44 0 0
16 0 0 0
19 5 0 0
20 5 0 0
13 12 0 0
1 0 0 0
43 38 0 0
10 9 0 0
68 49 0 0
53 39 0 0
3 1 0 0
47 46 0 0
60 43 0 0
4 1 0 0
18 5 0 0
5 1 0 0
67 48 0 0
26 9 0 0
32 13 0 0
46 45 0 0
17 3 0 0
11 10 0 0
9 4 0 0
15 0 0 0
25 8 0 0
31 12 0 0
42 38 0 0
64 47 0 0
24 7 0 0
29 11 0 0
40 37 0 0
39 37 0 0
41 37 0 0
66 48 0 0
57 42 0 0
38 36 0 0
65 47 0 0
30 12 0 0
28 11 0 0
71 50 0 0
45 40 0 0
35 14 0 0
55 41 0 0
14 11 0 0
63 45 0 0
@end
@Columns Bond
AsymmetricBond reference AsymmetricBond
Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
Key int 0
@end
@data
0 56 41 {0 0 0} 0
1 47 50 {0 0 0} 0
2 0 2 {0 0 0} 0
3 58 42 {0 0 0} 0
4 38 44 {0 0 0} 0
5 50 70 {0 0 0} 0
6 49 69 {0 0 0} 0
7 14 34 {0 0 0} 0
8 46 48 {0 0 0} 0
9 36 52 {0 0 0} 0
10 2 6 {0 0 0} 0
11 48 49 {0 0 0} 0
12 45 62 {0 0 0} 0
13 21 6 {0 0 0} 0
14 7 2 {0 0 0} 0
15 22 6 {0 0 0} 0
16 8 2 {0 0 0} 0
17 9 27 {0 0 0} 0
18 13 33 {0 0 0} 0
19 36 37 {0 0 0} 0
20 23 6 {0 0 0} 0
21 59 42 {0 0 0} 0
22 10 12 {0 0 0} 0
23 41 54 {0 0 0} 0
24 51 36 {0 0 0} 0
25 44 61 {0 0 0} 0
26 0 16 {0 0 0} 0
27 5 19 {0 0 0} 0
28 5 20 {0 0 0} 0
29 12 13 {0 0 0} 0
30 0 1 {0 0 0} 0
31 38 43 {0 0 0} 0
32 10 9 {0 0 0} 0
33 49 68 {0 0 0} 0
34 39 53 {0 0 0} 0
35 3 1 {0 0 0} 0
36 46 47 {0 0 0} 0
37 43 60 {0 0 0} 0
38 4 1 {0 0 0} 0
39 18 5 {0 0 0} 0
40 1 5 {0 0 0} 0
41 48 67 {0 0 0} 0
42 9 26 {0 0 0} 0
43 13 32 {0 0 0} 0
44 45 46 {0 0 0} 0
45 3 17 {0 0 0} 0
46 10 11 {0 0 0} 0
47 4 9 {0 0 0} 0
48 15 0 {0 0 0} 0
49 8 25 {0 0 0} 0
50 12 31 {0 0 0} 0
51 38 42 {0 0 0} 0
52 64 47 {0 0 0} 0
53 7 24 {0 0 0} 0
54 11 29 {0 0 0} 0
55 40 37 {0 0 0} 0
56 39 37 {0 0 0} 0
57 37 41 {0 0 0} 0
58 66 48 {0 0 0} 0
59 42 57 {0 0 0} 0
60 38 36 {0 0 0} 0
61 65 47 {0 0 0} 0
62 30 12 {0 0 0} 0
63 28 11 {0 0 0} 0
64 50 71 {0 0 0} 0
65 45 40 {0 0 0} 0
66 14 35 {0 0 0} 0
67 55 41 {0 0 0} 0
68 11 14 {0 0 0} 0
69 63 45 {0 0 0} 0
@end
@Columns Subset
Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
IeqJ int 1
IgtJ int 0
IltJ int 0
Length int 1
Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end