iterations/neb0_image02_iter4.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_image02
@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 {} {0.351116715952 0.555095901041 0.421886211917} C1 1 1
14 {} {0.332016263722 0.522066568777 0.532962575094} Si1 2 1
14 {} {0.406317109143 0.597202888058 0.417720785928} Si2 3 1
8 {} {0.335320546675 0.582348992301 0.608208867961} O1 4 1
8 {} {0.279178769591 0.500096076583 0.524998559629} O2 5 1
6 {} {0.363710381127 0.44610704791 0.568345125362} C2 6 1
6 {} {0.455428534525 0.53960322129 0.411426178464} C3 7 1
8 {} {0.407953627161 0.641624935421 0.512788841446} O3 8 1
8 {} {0.406670606901 0.648099286701 0.329915615415} O4 9 1
14 {} {0.22679154844 0.505658628052 0.55564078182} Si3 10 1
7 {} {0.207175051751 0.426994489336 0.587051270488} N1 11 1
14 {} {0.171131511032 0.42266743978 0.678877560678} Si4 12 1
14 {} {0.222770392968 0.356992827895 0.523066022994} Si5 13 1
7 {} {0.223992878235 0.369322344526 0.409498897232} N2 14 1
7 {} {0.123624191925 0.470962482371 0.671734442616} N3 15 1
1 {} {0.350657113598 0.514651562424 0.371859035221} H1 16 1
1 {} {0.326175430447 0.592247164836 0.399893444741} H2 17 1
1 {} {0.359095929675 0.614488174657 0.595157032445} H3 18 1
1 {} {0.360380848322 0.405116558063 0.519845050045} H4 19 1
1 {} {0.351028612742 0.428057331005 0.632844402676} H5 20 1
1 {} {0.399417519108 0.457091974535 0.576634522744} H6 21 1
1 {} {0.48719889671 0.567250643533 0.410657042313} H7 22 1
1 {} {0.453992088767 0.509011933469 0.350457342999} H8 23 1
1 {} {0.456383298176 0.505437693111 0.468865366078} H9 24 1
1 {} {0.433196901404 0.670931020334 0.523087930372} H10 25 1
1 {} {0.435010705032 0.656899110698 0.301140350517} H11 26 1
1 {} {0.22103397842 0.551356678727 0.633626773095} H12 27 1
1 {} {0.201297668475 0.532258335297 0.477911491652} H13 28 1
1 {} {0.158244686568 0.350931030671 0.687035812104} H14 29 1
1 {} {0.194170713708 0.446975825636 0.760803547225} H15 30 1
1 {} {0.268700929393 0.33528234069 0.548019060753} H16 31 1
1 {} {0.189640396522 0.303556483836 0.543394090245} H17 32 1
1 {} {0.250422400884 0.393342338562 0.381560294578} H18 33 1
1 {} {0.195518314052 0.380009229012 0.375498563012} H19 34 1
1 {} {0.123432061561 0.518553452058 0.695493977728} H20 35 1
1 {} {0.100954024597 0.465029477021 0.62195185793} H21 36 1
6 {} {0.590858219581 0.327588799271 0.309988597101} C4 37 1
14 {} {0.586069279184 0.361080724195 0.426957158055} Si6 38 1
14 {} {0.574904287859 0.238500530956 0.292044673528} Si7 39 1
8 {} {0.614703452183 0.312069722622 0.494982192393} O5 40 1
8 {} {0.60873511206 0.43620368255 0.431969502378} O6 41 1
6 {} {0.526831060977 0.36985461099 0.463599472624} C5 42 1
6 {} {0.51400815564 0.22788470236 0.268422798492} C6 43 1
8 {} {0.590182904051 0.199851785668 0.386338188039} O7 44 1
8 {} {0.60462655948 0.201511987371 0.212188669682} O8 45 1
14 {} {0.652467198694 0.480995572022 0.460707778746} Si8 46 1
7 {} {0.636910256785 0.562097513727 0.487401620358} N4 47 1
14 {} {0.643411086616 0.58976802219 0.598203943271} Si9 48 1
14 {} {0.613006931685 0.615781341171 0.408726824238} Si10 49 1
7 {} {0.624117534476 0.596652437009 0.298543896466} N5 50 1
7 {} {0.696158854512 0.609457273128 0.63417830761} N6 51 1
1 {} {0.571437848233 0.359344834842 0.264025844624} H22 52 1
1 {} {0.62618442834 0.332718723889 0.290385880147} H23 53 1
1 {} {0.613155186098 0.264937573771 0.477496594314} H24 54 1
1 {} {0.507703576715 0.402824267882 0.419026842713} H25 55 1
1 {} {0.52560604732 0.391321524215 0.531105165807} H26 56 1
1 {} {0.510036055303 0.320936747827 0.465964992969} H27 57 1
1 {} {0.50466880527 0.174774902195 0.263775450989} H28 58 1
1 {} {0.504768770044 0.252059315663 0.205060869136} H29 59 1
1 {} {0.493581886483 0.250802353712 0.321157936933} H30 60 1
1 {} {0.592851904077 0.151512394191 0.384088372309} H31 61 1
1 {} {0.591412437037 0.197483025081 0.153449806224} H32 62 1
1 {} {0.674460545959 0.452219301543 0.541260969154} H33 63 1
1 {} {0.684180570231 0.480607814167 0.383977940273} H34 64 1
1 {} {0.615918115842 0.651908070059 0.604786353754} H35 65 1
1 {} {0.627066053733 0.53672850415 0.659994974891} H36 66 1
1 {} {0.563350955538 0.614861845935 0.416365857842} H37 67 1
1 {} {0.630012197172 0.684539614069 0.426860796816} H38 68 1
1 {} {0.607782886378 0.557956326763 0.269073169791} H39 69 1
1 {} {0.655772855535 0.600033666778 0.274792621853} H40 70 1
1 {} {0.717576756666 0.572350570402 0.652195319155} H41 71 1
1 {} {0.713162546528 0.648584751741 0.607128205118} 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