./iterations/neb0_image04_iter8.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_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 {} {0.354803917284 0.545432893662 0.422454002921} C1 1 1
14 {} {0.335736685406 0.512430845572 0.533472855206} Si1 2 1
14 {} {0.409992488442 0.587648923715 0.418232074168} Si2 3 1
8 {} {0.339019239758 0.572652257407 0.60872801037} O1 4 1
8 {} {0.282785303461 0.490383911909 0.52554476835} O2 5 1
6 {} {0.36739519381 0.436468369719 0.568889635883} C2 6 1
6 {} {0.458999316122 0.530160237595 0.411924665136} C3 7 1
8 {} {0.411644648791 0.631953148205 0.513347884529} O3 8 1
8 {} {0.410334497988 0.638527262502 0.330459493329} O4 9 1
14 {} {0.230519688272 0.496007617518 0.556131580074} Si3 10 1
7 {} {0.210860498681 0.417314506045 0.587590302766} N1 11 1
14 {} {0.174829561217 0.41300294023 0.679459269707} Si4 12 1
14 {} {0.226448046147 0.347277355731 0.523611344886} Si5 13 1
7 {} {0.227677145544 0.359636779156 0.409999053297} N2 14 1
7 {} {0.127299934462 0.461310108603 0.672283845592} N3 15 1
1 {} {0.354349174512 0.505009878942 0.372403860627} H1 16 1
1 {} {0.329870962081 0.58257431582 0.400434256247} H2 17 1
1 {} {0.362790500211 0.604847485568 0.59568514294} H3 18 1
1 {} {0.364066028847 0.395464387168 0.520396613939} H4 19 1
1 {} {0.354720522304 0.41840036897 0.633386795335} H5 20 1
1 {} {0.403115122975 0.447442821107 0.577169082485} H6 21 1
1 {} {0.490853921333 0.557631732563 0.411235610787} H7 22 1
1 {} {0.457622134817 0.499446944798 0.351037045566} H8 23 1
1 {} {0.459974322662 0.496018626074 0.469330446342} H9 24 1
1 {} {0.436881104837 0.66130156112 0.523608873119} H10 25 1
1 {} {0.438706772779 0.647271413609 0.30169528687} H11 26 1
1 {} {0.224730308744 0.5417036142 0.634139005097} H12 27 1
1 {} {0.20499612667 0.522614544173 0.478435478547} H13 28 1
1 {} {0.161949120621 0.341295979429 0.687584637071} H14 29 1
1 {} {0.197867880871 0.437346118 0.761334746623} H15 30 1
1 {} {0.272376317382 0.32564113627 0.548536641493} H16 31 1
1 {} {0.193324246196 0.293913286682 0.543937526326} H17 32 1
1 {} {0.254105502908 0.383689639692 0.382103142089} H18 33 1
1 {} {0.199207294073 0.370366884594 0.376043858782} H19 34 1
1 {} {0.127128424754 0.508913271281 0.696024524391} H20 35 1
1 {} {0.104646033321 0.455376835869 0.622494861558} H21 36 1
6 {} {0.587176500287 0.337249348153 0.30943469522} C4 37 1
14 {} {0.582410496866 0.370744697243 0.426451814567} Si6 38 1
14 {} {0.571224103869 0.248186834777 0.291544756984} Si7 39 1
8 {} {0.611067677157 0.321698583207 0.494468067925} O5 40 1
8 {} {0.605010833196 0.445789001547 0.431405324906} O6 41 1
6 {} {0.523235001419 0.379295444348 0.463092313645} C5 42 1
6 {} {0.510330833896 0.237543953586 0.26791382937} C6 43 1
8 {} {0.586493984228 0.209494887921 0.385787904474} O7 44 1
8 {} {0.60090897438 0.211207806873 0.211623707757} O8 45 1
14 {} {0.648768044972 0.49065853089 0.460071159056} Si8 46 1
7 {} {0.633235498131 0.571695530417 0.487126854737} N4 47 1
14 {} {0.639678682878 0.599390430667 0.597484396781} Si9 48 1
14 {} {0.60934415328 0.62539218357 0.408104122733} Si10 49 1
7 {} {0.620364604152 0.606288323559 0.298436154353} N5 50 1
7 {} {0.692633176583 0.619203840282 0.633785486359} N6 51 1
1 {} {0.567749479592 0.369005828233 0.263472229661} H22 52 1
1 {} {0.622507057976 0.342378090084 0.289845095525} H23 53 1
1 {} {0.609474469773 0.274593785593 0.476953378724} H24 54 1
1 {} {0.504176805453 0.412187606463 0.418525805389} H25 55 1
1 {} {0.521928688004 0.400932002441 0.530483540927} H26 56 1
1 {} {0.506369427918 0.330506127818 0.465442510319} H27 57 1
1 {} {0.500993984168 0.184436762751 0.263259820103} H28 58 1
1 {} {0.501070812414 0.261695625607 0.204540144064} H29 59 1
1 {} {0.489900318116 0.260431111991 0.32065061902} H30 60 1
1 {} {0.589188935609 0.16115924863 0.383543087097} H31 61 1
1 {} {0.587727312071 0.20714490864 0.152911644827} H32 62 1
1 {} {0.670781750641 0.46188126414 0.54076301496} H33 63 1
1 {} {0.680477018418 0.490264665374 0.383447968894} H34 64 1
1 {} {0.612218367961 0.661517170391 0.60419301897} H35 65 1
1 {} {0.623373205775 0.546402798994 0.659305580473} H36 66 1
1 {} {0.559602099561 0.624562797847 0.415776587765} H37 67 1
1 {} {0.626326315108 0.694239559729 0.426233445407} H38 68 1
1 {} {0.604059348404 0.567562258303 0.268413524957} H39 69 1
1 {} {0.652143549339 0.609672805148 0.274151657072} H40 70 1
1 {} {0.713827607897 0.582074898659 0.651623117178} H41 71 1
1 {} {0.709424862165 0.658159612926 0.606673704792} 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