iterations/neb0_image07_iter9.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_image07
@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 {} {0.360427626122 0.530776063694 0.423272564144} C1 1 1
14 {} {0.34133018712 0.497780470825 0.534346697595} Si1 2 1
14 {} {0.415127741606 0.573989016527 0.418784848076} Si2 3 1
8 {} {0.344616622781 0.558043663941 0.60955109431} O1 4 1
8 {} {0.28840170616 0.47580617105 0.526377751007} O2 5 1
6 {} {0.373003202272 0.421786059501 0.569718641828} C2 6 1
6 {} {0.463566004634 0.517806718586 0.412218814164} C3 7 1
8 {} {0.417234438306 0.617318555422 0.514310432914} O3 8 1
8 {} {0.415797757118 0.624083535474 0.330848792051} O4 9 1
14 {} {0.236099301469 0.481325092881 0.556982512043} Si3 10 1
7 {} {0.216470915087 0.402643185158 0.588398719392} N1 11 1
14 {} {0.180439851757 0.398371644377 0.680219871103} Si4 12 1
14 {} {0.232061166974 0.33265717439 0.524378709868} Si5 13 1
7 {} {0.233280236396 0.34506009747 0.410827362151} N2 14 1
7 {} {0.132912226382 0.446677334347 0.673092576803} N3 15 1
1 {} {0.359951957594 0.490336455772 0.373204943418} H1 16 1
1 {} {0.335473470833 0.567888151249 0.401256999951} H2 17 1
1 {} {0.368401954819 0.590196562933 0.59649457264} H3 18 1
1 {} {0.369669160017 0.380788834765 0.52121215484} H4 19 1
1 {} {0.360329575345 0.403721144221 0.634210936786} H5 20 1
1 {} {0.408723184256 0.432761615083 0.577999412798} H6 21 1
1 {} {0.496245121824 0.54298856875 0.412228069518} H7 22 1
1 {} {0.462765540787 0.485803567853 0.352356001867} H8 23 1
1 {} {0.464370383449 0.484025159931 0.469661832411} H9 24 1
1 {} {0.442476228972 0.646638538321 0.524387213549} H10 25 1
1 {} {0.444282152715 0.632658402343 0.302616700775} H11 26 1
1 {} {0.230336465125 0.527039705764 0.634956198085} H12 27 1
1 {} {0.210603127253 0.50794948193 0.479252829142} H13 28 1
1 {} {0.167551411153 0.326634616312 0.688402981561} H14 29 1
1 {} {0.203472996258 0.422680911381 0.762150730009} H15 30 1
1 {} {0.277982200952 0.310970395499 0.549346795602} H16 31 1
1 {} {0.198938260135 0.279253422915 0.54475338682} H17 32 1
1 {} {0.259722633414 0.369038069428 0.382905731876} H18 33 1
1 {} {0.204806772822 0.355708383915 0.376856995099} H19 34 1
1 {} {0.132738321944 0.494280624862 0.696851978537} H20 35 1
1 {} {0.110253327531 0.440710992163 0.623315013475} H21 36 1
6 {} {0.58157322526 0.351922250369 0.308658732232} C4 37 1
14 {} {0.577025997075 0.384966722946 0.425894448839} Si6 38 1
14 {} {0.565615590306 0.262835364335 0.290674887941} Si7 39 1
8 {} {0.605749518965 0.33629063865 0.493692833405} O5 40 1
8 {} {0.599311471824 0.460431900255 0.430505952459} O6 41 1
6 {} {0.518780405415 0.391790164711 0.463139887778} C5 42 1
6 {} {0.504719649886 0.252207261707 0.267079528583} C6 43 1
8 {} {0.580822202778 0.22416467788 0.384961785856} O7 44 1
8 {} {0.595293601158 0.225803899541 0.210815266501} O8 45 1
14 {} {0.643195610808 0.505242692019 0.459266250067} Si8 46 1
7 {} {0.627540008437 0.586312280883 0.486111653468} N4 47 1
14 {} {0.634288324767 0.614172411993 0.596862799795} Si9 48 1
14 {} {0.603737493708 0.640055345448 0.40769475319} Si10 49 1
7 {} {0.614800610499 0.620905856299 0.29757329767} N5 50 1
7 {} {0.686993028 0.633836549495 0.632993237967} N6 51 1
1 {} {0.562153227182 0.383656586749 0.262622411462} H22 52 1
1 {} {0.61689706912 0.357039898397 0.289020801046} H23 53 1
1 {} {0.603881282134 0.289236546711 0.476175148395} H24 54 1
1 {} {0.500299098162 0.423564586382 0.417716884839} H25 55 1
1 {} {0.516478235659 0.415219808969 0.529077439326} H26 56 1
1 {} {0.500868450895 0.344288557704 0.464891032257} H27 57 1
1 {} {0.495394745088 0.199097441204 0.262447969464} H28 58 1
1 {} {0.49546563454 0.276345908831 0.20370267398} H29 59 1
1 {} {0.484299409969 0.275072666455 0.319852512181} H30 60 1
1 {} {0.583582516642 0.175841628729 0.382731290818} H31 61 1
1 {} {0.582121457549 0.221790296263 0.152077360815} H32 62 1
1 {} {0.665179710681 0.476550515369 0.539943315583} H33 63 1
1 {} {0.674879292545 0.504937735787 0.382610576748} H34 64 1
1 {} {0.606591154612 0.676148819569 0.603327776549} H35 65 1
1 {} {0.617745463557 0.561043653347 0.6584142077} H36 66 1
1 {} {0.55396864023 0.639185448945 0.41490566429} H37 67 1
1 {} {0.620699674951 0.708903285635 0.425362553995} H38 68 1
1 {} {0.598466503775 0.582215976323 0.267532325969} H39 69 1
1 {} {0.646532796678 0.624328652094 0.273319418687} H40 70 1
1 {} {0.708218627535 0.596733918837 0.650795346916} H41 71 1
1 {} {0.703799018043 0.67278797272 0.605883420287} 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