iterations/neb0_image07_iter22.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 {} {0.36027400577 0.530626490686 0.423289480939} C1 1 1
14 {} {0.341471404586 0.497381464549 0.534457830568} Si1 2 1
14 {} {0.41445751086 0.575601156931 0.418033832503} Si2 3 1
8 {} {0.344784043105 0.557673872713 0.609601522777} O1 4 1
8 {} {0.288613638794 0.475415258485 0.526401370017} O2 5 1
6 {} {0.373147590312 0.421388703347 0.569745549034} C2 6 1
6 {} {0.463392354863 0.519376937221 0.411463254949} C3 7 1
8 {} {0.416902160905 0.61784056691 0.515022305457} O3 8 1
8 {} {0.415023547702 0.625696029475 0.329229655796} O4 9 1
14 {} {0.236229925876 0.480940538411 0.556962928169} Si3 10 1
7 {} {0.216627232752 0.402210252857 0.588394496359} N1 11 1
14 {} {0.180625164364 0.397940939468 0.680283561354} Si4 12 1
14 {} {0.232206592995 0.332219551878 0.524394662957} Si5 13 1
7 {} {0.233423803007 0.344713193792 0.410810810114} N2 14 1
7 {} {0.133103705238 0.446300780741 0.67314341535} N3 15 1
1 {} {0.36023848473 0.490142455039 0.373272624814} H1 16 1
1 {} {0.3351727975 0.56735386658 0.401205503847} H2 17 1
1 {} {0.368576681737 0.589810827531 0.596541563766} H3 18 1
1 {} {0.369814494476 0.380364318813 0.521286037871} H4 19 1
1 {} {0.360495544938 0.40327556684 0.634258676014} H5 20 1
1 {} {0.408865991397 0.432311412796 0.578017932907} H6 21 1
1 {} {0.496059106235 0.544196845664 0.412262874232} H7 22 1
1 {} {0.461643694385 0.487231425262 0.352158341573} H8 23 1
1 {} {0.462166730334 0.48722808004 0.470454555842} H9 24 1
1 {} {0.442648953755 0.646427233835 0.52444953145} H10 25 1
1 {} {0.444310861273 0.63244313444 0.302887542473} H11 26 1
1 {} {0.230491544286 0.526606520857 0.634957461812} H12 27 1
1 {} {0.210761544274 0.507532746189 0.479243264356} H13 28 1
1 {} {0.167732213951 0.326266788103 0.688481289297} H14 29 1
1 {} {0.203664802585 0.422331607095 0.762154447598} H15 30 1
1 {} {0.278132682999 0.31054793611 0.549304188416} H16 31 1
1 {} {0.199081138935 0.278824111757 0.544765778205} H17 32 1
1 {} {0.259884363943 0.368649113974 0.382870840934} H18 33 1
1 {} {0.204934252034 0.355352348462 0.376824853662} H19 34 1
1 {} {0.132914656746 0.493917088594 0.69683940865} H20 35 1
1 {} {0.110419919486 0.440312426122 0.62338739096} H21 36 1
6 {} {0.581611007617 0.352200952238 0.308437253022} C4 37 1
14 {} {0.578211345145 0.384203535076 0.426226244017} Si6 38 1
14 {} {0.565447995824 0.263211955586 0.290572064626} Si7 39 1
8 {} {0.607319128282 0.33595314026 0.494054857627} O5 40 1
8 {} {0.5991060356 0.460658764559 0.430525944646} O6 41 1
6 {} {0.519399618415 0.389134495041 0.464328938471} C5 42 1
6 {} {0.5045685824 0.25264309433 0.267056665724} C6 43 1
8 {} {0.58055308488 0.224605884966 0.384937242422} O7 44 1
8 {} {0.59512235517 0.226184301476 0.210726607567} O8 45 1
14 {} {0.642859878309 0.505534665299 0.459205841318} Si8 46 1
7 {} {0.627397290543 0.586602073131 0.48645009294} N4 47 1
14 {} {0.633960348458 0.614432902698 0.59673596436} Si9 48 1
14 {} {0.603547835168 0.640383383165 0.407301365684} Si10 49 1
7 {} {0.614750943448 0.620893843772 0.297900886661} N5 50 1
7 {} {0.686798126358 0.634388810649 0.633433592625} N6 51 1
1 {} {0.562050872632 0.384114193016 0.262841982337} H22 52 1
1 {} {0.616829709069 0.357418155147 0.288682014231} H23 53 1
1 {} {0.603976252567 0.289038211467 0.476433393835} H24 54 1
1 {} {0.502146597355 0.420147306835 0.415325039907} H25 55 1
1 {} {0.516817584119 0.414530551182 0.529571400139} H26 56 1
1 {} {0.501417610063 0.341087935137 0.466599723451} H27 57 1
1 {} {0.495307308787 0.199495848119 0.262482005734} H28 58 1
1 {} {0.49525682906 0.276723935041 0.203682829959} H29 59 1
1 {} {0.484162141137 0.275411692185 0.319915186972} H30 60 1
1 {} {0.583490355649 0.176292932268 0.382667290254} H31 61 1
1 {} {0.581956390672 0.222196013743 0.15196467718} H32 62 1
1 {} {0.665001313989 0.476955693905 0.539823587021} H33 63 1
1 {} {0.674661865535 0.505315919872 0.38253575235} H34 64 1
1 {} {0.606461641774 0.676438682214 0.603068513547} H35 65 1
1 {} {0.617605237077 0.561483988545 0.658027493937} H36 66 1
1 {} {0.553725412514 0.639652788895 0.414797690333} H37 67 1
1 {} {0.620505543373 0.709317207697 0.425178908961} H38 68 1
1 {} {0.598302551895 0.582856602891 0.267528426827} H39 69 1
1 {} {0.646205107515 0.624738548652 0.273463682752} H40 70 1
1 {} {0.708207560087 0.596973523609 0.650876908803} H41 71 1
1 {} {0.703797383323 0.673453153737 0.605867474384} 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