iterations/neb0_image01_iter55.sci output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
#MD System 2.0
@Title neb0_image01
@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 {} {0.202816765669 0.529267585668 0.304930745279} C1 1 1
14 {} {0.25653336211 0.491491069377 0.263186184863} Si1 2 1
14 {} {0.15593358027 0.537351442861 0.224370072009} Si2 3 1
8 {} {0.268620821528 0.52316657033 0.1644716818} O1 4 1
8 {} {0.296981309928 0.511551087794 0.332980612381} O2 5 1
6 {} {0.25419121468 0.398409259462 0.257155517038} C2 6 1
6 {} {0.124036711483 0.458124952039 0.207039919603} C3 7 1
8 {} {0.180032681192 0.563047137206 0.129494915453} O3 8 1
8 {} {0.120795888805 0.598360998593 0.253703359156} O4 9 1
14 {} {0.348118930211 0.54095045171 0.339888302019} Si3 10 1
7 {} {0.383023707227 0.47901949552 0.382220399448} N1 11 1
14 {} {0.437298032023 0.476764356882 0.341154407416} Si4 12 1
14 {} {0.362506780537 0.424462381675 0.463979025872} Si5 13 1
7 {} {0.332885564641 0.461347288924 0.549572863071} N2 14 1
7 {} {0.45992598969 0.555951817134 0.347349586506} N3 15 1
1 {} {0.190995763088 0.501167144554 0.363534576933} H1 16 1
1 {} {0.210755168771 0.580215950955 0.328402885795} H2 17 1
1 {} {0.243582733304 0.545223854288 0.134529376052} H3 18 1
1 {} {0.248926671718 0.375101761363 0.322832708469} H4 19 1
1 {} {0.285896975573 0.378934317325 0.230496226937} H5 20 1
1 {} {0.227385960863 0.381528014939 0.212323551745} H6 21 1
1 {} {0.0976655511042 0.464898008994 0.156911050463} H7 22 1
1 {} {0.108301370272 0.440887477832 0.269237787673} H8 23 1
1 {} {0.146068067776 0.417826120379 0.183513864036} H9 24 1
1 {} {0.161473164245 0.586957481874 0.087356197706} H10 25 1
1 {} {0.0923803387719 0.585415092883 0.278167089338} H11 26 1
1 {} {0.36479998748 0.56194519291 0.250388984065} H12 27 1
1 {} {0.346435765601 0.600069688384 0.400910339089} H13 28 1
1 {} {0.461013727388 0.423414695511 0.392868922531} H14 29 1
1 {} {0.439157127786 0.459579478779 0.244478545886} H15 30 1
1 {} {0.331165376585 0.375144831363 0.423165284686} H16 31 1
1 {} {0.402004296047 0.38973734511 0.503262958484} H17 32 1
1 {} {0.301175952492 0.477540412577 0.537727888591} H18 33 1
1 {} {0.348356115245 0.4926900223 0.593047491665} H19 34 1
1 {} {0.482343402362 0.57123543766 0.301325390456} H20 35 1
1 {} {0.465801363878 0.578771681108 0.407136711497} H21 36 1
6 {} {0.657748445297 0.637532163202 0.507070144662} C4 37 1
14 {} {0.618374199317 0.573112011901 0.460157623083} Si6 38 1
14 {} {0.655380895017 0.724175955472 0.461631551538} Si7 39 1
8 {} {0.616048391632 0.580902307952 0.350498052168} O5 40 1
8 {} {0.638787208806 0.498715257116 0.484856005683} O6 41 1
6 {} {0.560975912852 0.578714427867 0.509225329278} C5 42 1
6 {} {0.607575633373 0.77440864616 0.506103357664} C6 43 1
8 {} {0.652943169573 0.712079884504 0.351072833688} O7 44 1
8 {} {0.702503093475 0.766756063457 0.477186985324} O8 45 1
14 {} {0.648810579554 0.420801725765 0.456562107242} Si8 46 1
7 {} {0.603262295114 0.368652569808 0.473888450281} N4 47 1
14 {} {0.583550625242 0.319563693771 0.384920047955} Si9 48 1
14 {} {0.578352208295 0.363849884781 0.580239918089} Si10 49 1
7 {} {0.613340038661 0.383427809656 0.667610995699} N5 50 1
7 {} {0.618025478775 0.256637432929 0.347561079279} N6 51 1
1 {} {0.654044603959 0.63911487258 0.5803205365} H22 52 1
1 {} {0.691842045894 0.619338976688 0.493846315691} H23 53 1
1 {} {0.628335169586 0.623021014846 0.32787879989} H24 54 1
1 {} {0.560521768273 0.569505680361 0.58152051224} H25 55 1
1 {} {0.538997118739 0.541420593619 0.477688207331} H26 56 1
1 {} {0.546192953472 0.628413100546 0.497400594013} H27 57 1
1 {} {0.606715088778 0.824808164226 0.477248254397} H28 58 1
1 {} {0.610078632562 0.779701883187 0.578961694088} H29 59 1
1 {} {0.57539465349 0.750369402224 0.492023928313} H30 60 1
1 {} {0.659905776673 0.75007332204 0.313090607166} H31 61 1
1 {} {0.702958955562 0.800688747834 0.523497655447} H32 62 1
1 {} {0.66021875497 0.415562112832 0.359850948862} H33 63 1
1 {} {0.687883724179 0.399652961028 0.51145021604} H34 64 1
1 {} {0.541507591836 0.28806484168 0.418201929677} H35 65 1
1 {} {0.575359967036 0.362292356769 0.305630844136} H36 66 1
1 {} {0.540617194176 0.412202413739 0.586874969886} H37 67 1
1 {} {0.562086190464 0.293981469749 0.591349622247} H38 68 1
1 {} {0.619823720999 0.432156864299 0.681061636452} H39 69 1
1 {} {0.64060626703 0.354815319682 0.68077299162} H40 70 1
1 {} {0.642319317147 0.267298038944 0.30220547419} H41 71 1
1 {} {0.62720398025 0.217941313802 0.387232636458} 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