iterations/neb0_image08_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_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 {} {0.362209056761 0.526063891471 0.423523887538} C1 1 1
14 {} {0.343114878315 0.493065673781 0.534566849012} Si1 2 1
14 {} {0.417373318965 0.568470937838 0.419136722301} Si2 3 1
8 {} {0.346405964422 0.553323605534 0.609809143348} O1 4 1
8 {} {0.290263743948 0.471070357647 0.526617696929} O2 5 1
6 {} {0.374799268111 0.417110360686 0.569957244529} C2 6 1
6 {} {0.465606604137 0.512346026448 0.41303721739} C3 7 1
8 {} {0.419038199795 0.612565114405 0.514445097207} O3 8 1
8 {} {0.417699384817 0.619171275856 0.331442752842} O4 9 1
14 {} {0.23788757061 0.47666413878 0.557242964058} Si3 10 1
7 {} {0.218265768188 0.397983415898 0.588667011724} N1 11 1
14 {} {0.182216888961 0.393652243596 0.680499596854} Si4 12 1
14 {} {0.233856807468 0.327975847657 0.52469741245} Si5 13 1
7 {} {0.235083632974 0.340313211825 0.41110912369} N2 14 1
7 {} {0.134712928442 0.441947995545 0.673341837597} N3 15 1
1 {} {0.361743440014 0.485641076433 0.373466293655} H1 16 1
1 {} {0.337268518575 0.563240560569 0.401506883546} H2 17 1
1 {} {0.370187595684 0.585489202037 0.596766735488} H3 18 1
1 {} {0.37146895829 0.376105788041 0.521459131548} H4 19 1
1 {} {0.362120994288 0.399048449607 0.63445604262} H5 20 1
1 {} {0.4105071654 0.428079802787 0.578253463289} H6 21 1
1 {} {0.498256474023 0.538210656611 0.412356671502} H7 22 1
1 {} {0.464881397747 0.48031724262 0.351998999029} H8 23 1
1 {} {0.466867396313 0.477749978428 0.470295071381} H9 24 1
1 {} {0.444292060049 0.641933441401 0.52468415541} H10 25 1
1 {} {0.446098681282 0.627911202383 0.30279533889} H11 26 1
1 {} {0.232123367182 0.522347859518 0.635240919568} H12 27 1
1 {} {0.212386937386 0.503248934475 0.479524839003} H13 28 1
1 {} {0.169334202601 0.321924024656 0.688648722259} H14 29 1
1 {} {0.205260467305 0.417967893966 0.762414970058} H15 30 1
1 {} {0.279790036445 0.306276033799 0.549632906377} H16 31 1
1 {} {0.200729028357 0.274550141708 0.545007212034} H17 32 1
1 {} {0.2615119865 0.364336910417 0.383174594293} H18 33 1
1 {} {0.206606667252 0.351001234354 0.377111933185} H19 34 1
1 {} {0.134519913077 0.48954487166 0.697107458882} H20 35 1
1 {} {0.112042689462 0.436021981118 0.623565111295} H21 36 1
6 {} {0.579769044449 0.356610140343 0.308336742819} C4 37 1
14 {} {0.574886852138 0.389840489447 0.425631600742} Si6 38 1
14 {} {0.563821957389 0.267477424527 0.29048425478} Si7 39 1
8 {} {0.603721384519 0.341064702771 0.493353027472} O5 40 1
8 {} {0.597642802347 0.465309096101 0.430322295821} O6 41 1
6 {} {0.516392150102 0.397608058537 0.461717755522} C5 42 1
6 {} {0.502913676075 0.25690763071 0.266803100106} C6 43 1
8 {} {0.579100276676 0.228866843665 0.38470463697} O7 44 1
8 {} {0.593527395465 0.230526661994 0.210569251419} O8 45 1
14 {} {0.641398519327 0.509965610613 0.459103055096} Si8 46 1
7 {} {0.625786402804 0.591114822661 0.485740849617} N4 47 1
14 {} {0.632355769308 0.618799914429 0.596630564639} Si9 48 1
14 {} {0.60198926713 0.644794241257 0.407143930888} Si10 49 1
7 {} {0.613006413387 0.62564876154 0.296940950207} N5 50 1
7 {} {0.685053824565 0.638456732191 0.63255548416} N6 51 1
1 {} {0.560349755913 0.388353461819 0.262388782492} H22 52 1
1 {} {0.615093920263 0.361732646539 0.288764575999} H23 53 1
1 {} {0.602064825366 0.293957019088 0.47589294291} H24 54 1
1 {} {0.497675722204 0.429842562888 0.417784400959} H25 55 1
1 {} {0.514565101386 0.420278776171 0.529476439265} H26 56 1
1 {} {0.499010386597 0.349757216458 0.464437191038} H27 57 1
1 {} {0.493577763583 0.203789411143 0.262163389301} H28 58 1
1 {} {0.49367852449 0.281064911941 0.203439989745} H29 59 1
1 {} {0.482495603768 0.2798087162 0.319556273387} H30 60 1
1 {} {0.581761229666 0.18051770213 0.382475672138} H31 61 1
1 {} {0.580323523401 0.226490074072 0.151835985002} H32 62 1
1 {} {0.663369071094 0.481233377588 0.539646742069} H33 63 1
1 {} {0.673091312682 0.509624401975 0.382364635768} H34 64 1
1 {} {0.604821830899 0.680916077268 0.603166520593} H35 65 1
1 {} {0.615972860042 0.565737267748 0.658376245733} H36 66 1
1 {} {0.552232703327 0.643853234238 0.41474492803} H37 67 1
1 {} {0.61890843499 0.71354249632 0.425246666187} H38 68 1
1 {} {0.596704665303 0.5869626059 0.267445992649} H39 69 1
1 {} {0.644679249049 0.629045880511 0.273180181385} H40 70 1
1 {} {0.706486277607 0.601361772188 0.650581298134} H41 71 1
1 {} {0.702071479256 0.677594200842 0.605517935876} 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