iterations/neb0_image01_iter13.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 {} {0.202497023042 0.529197284065 0.305656112082} C1 1 1
14 {} {0.256428324807 0.492204943927 0.263843072719} Si1 2 1
14 {} {0.155810053786 0.537674450982 0.224658118094} Si2 3 1
8 {} {0.269045806056 0.525356770058 0.166064267531} O1 4 1
8 {} {0.296433880197 0.512420764251 0.334772845157} O2 5 1
6 {} {0.254480295259 0.399025012039 0.256818241602} C2 6 1
6 {} {0.124272680592 0.457969656627 0.206921879774} C3 7 1
8 {} {0.180320030885 0.563456817836 0.130366093506} O3 8 1
8 {} {0.120478882075 0.598822121856 0.251607749002} O4 9 1
14 {} {0.347907895995 0.541405129712 0.339873270094} Si3 10 1
7 {} {0.38266431752 0.478508445125 0.381531341712} N1 11 1
14 {} {0.437098847592 0.47692729556 0.340702908135} Si4 12 1
14 {} {0.362278384802 0.424287287426 0.464298886104} Si5 13 1
7 {} {0.333138053842 0.462087695258 0.549716352335} N2 14 1
7 {} {0.459071508376 0.556642701286 0.346893367841} N3 15 1
1 {} {0.190896222448 0.500572001313 0.364132250831} H1 16 1
1 {} {0.210350725131 0.580024228341 0.329829763566} H2 17 1
1 {} {0.243505808217 0.545422029468 0.135292837272} H3 18 1
1 {} {0.249324027967 0.376037496726 0.322656053815} H4 19 1
1 {} {0.286196837781 0.379990661197 0.230054474236} H5 20 1
1 {} {0.227704114988 0.381917965735 0.212136311851} H6 21 1
1 {} {0.0977544495413 0.464156173429 0.156867283544} H7 22 1
1 {} {0.10873934314 0.440220569535 0.269107223279} H8 23 1
1 {} {0.146680645869 0.418164788634 0.183304815897} H9 24 1
1 {} {0.161828126796 0.586599192909 0.0871901452271} H10 25 1
1 {} {0.0920905955277 0.586462601331 0.277661276145} H11 26 1
1 {} {0.364292616307 0.561375381704 0.250023706517} H12 27 1
1 {} {0.346769402885 0.600232290594 0.400940183315} H13 28 1
1 {} {0.46108710425 0.42451320189 0.3932630909} H14 29 1
1 {} {0.439190730378 0.459617162624 0.243918313656} H15 30 1
1 {} {0.330786994202 0.375132623536 0.424059891266} H16 31 1
1 {} {0.401735132462 0.390037962587 0.503621548339} H17 32 1
1 {} {0.301518408852 0.478577239577 0.538798509248} H18 33 1
1 {} {0.349134431528 0.492489714 0.593728755195} H19 34 1
1 {} {0.481922566725 0.571597668905 0.300884723396} H20 35 1
1 {} {0.464917928686 0.578825425663 0.406804157538} H21 36 1
6 {} {0.65767834206 0.636645002318 0.507018333951} C4 37 1
14 {} {0.618186587384 0.572811386985 0.459114802032} Si6 38 1
14 {} {0.655317892536 0.72327782701 0.462142167358} Si7 39 1
8 {} {0.615946118337 0.581065011317 0.34945567955} O5 40 1
8 {} {0.637917864622 0.498062223753 0.483421711641} O6 41 1
6 {} {0.561079628191 0.578930212144 0.508177548056} C5 42 1
6 {} {0.607743993595 0.773745406307 0.50689043233} C6 43 1
8 {} {0.651081404205 0.712513946108 0.35167544475} O7 44 1
8 {} {0.702912881527 0.764677931834 0.477817620035} O8 45 1
14 {} {0.648516576524 0.420194048236 0.45551011226} Si8 46 1
7 {} {0.603165775083 0.367997112306 0.473611506731} N4 47 1
14 {} {0.583601747838 0.318791047353 0.385105986828} Si9 48 1
14 {} {0.57850771535 0.364673870257 0.580080161664} Si10 49 1
7 {} {0.613694021324 0.3834316323 0.6670710637} N5 50 1
7 {} {0.618647437544 0.256099107137 0.347818637069} N6 51 1
1 {} {0.653560408029 0.638181771241 0.580100203818} H22 52 1
1 {} {0.691747852793 0.617870109248 0.494569516382} H23 53 1
1 {} {0.62822211037 0.623442329966 0.327623593574} H24 54 1
1 {} {0.56123160385 0.568983443813 0.580322688934} H25 55 1
1 {} {0.539002283589 0.541993990742 0.476388014609} H26 56 1
1 {} {0.546648923449 0.628886938299 0.49732408063} H27 57 1
1 {} {0.606987519491 0.824175447252 0.47749334759} H28 58 1
1 {} {0.609800395515 0.779260765039 0.579836261607} H29 59 1
1 {} {0.575678603349 0.749579202722 0.491696519815} H30 60 1
1 {} {0.659065297386 0.749929723523 0.313728036469} H31 61 1
1 {} {0.70328925312 0.799696126045 0.522459919118} H32 62 1
1 {} {0.660047363825 0.415114108601 0.3587526194} H33 63 1
1 {} {0.687698391106 0.399781633615 0.510309137383} H34 64 1
1 {} {0.541837919725 0.28678337705 0.417961398436} H35 65 1
1 {} {0.575450108865 0.361634852008 0.30551074478} H36 66 1
1 {} {0.5412969006 0.414054813882 0.586298589858} H37 67 1
1 {} {0.561303018216 0.295236206541 0.591798538627} H38 68 1
1 {} {0.620285422435 0.432034382808 0.681983885682} H39 69 1
1 {} {0.640727110811 0.354344386301 0.680165257556} H40 70 1
1 {} {0.643257533595 0.267149911024 0.303537952067} H41 71 1
1 {} {0.628189653231 0.218300916508 0.389036790886} 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