iterations/neb0_image08_iter15.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_image08
@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 {} {0.220937305023 0.525811618503 0.335520415248} C1 1 1
14 {} {0.274890926094 0.488816067986 0.29372339643} Si1 2 1
14 {} {0.174267202514 0.5342822759 0.254493688453} Si2 3 1
8 {} {0.287451372336 0.52189553615 0.195897009223} O1 4 1
8 {} {0.314828634199 0.509199904986 0.364608692867} O2 5 1
6 {} {0.27290716527 0.395631595587 0.286658899623} C2 6 1
6 {} {0.142697732414 0.454581263885 0.236774405518} C3 7 1
8 {} {0.198759839696 0.560218353463 0.160250193487} O3 8 1
8 {} {0.13889789562 0.595346510734 0.281439542529} O4 9 1
14 {} {0.366326724867 0.538014637415 0.369649277253} Si3 10 1
7 {} {0.400626156799 0.474878789312 0.411737895456} N1 11 1
14 {} {0.453794815793 0.471901991572 0.368160382405} Si4 12 1
14 {} {0.380533973085 0.420981664355 0.494651478177} Si5 13 1
7 {} {0.351524951133 0.458680214995 0.579720450045} N2 14 1
7 {} {0.471851988746 0.554340057181 0.368277478887} N3 15 1
1 {} {0.209329548792 0.497185965707 0.393978905163} H1 16 1
1 {} {0.228788168062 0.576642892887 0.359675253037} H2 17 1
1 {} {0.261939214729 0.542022220627 0.165126198427} H3 18 1
1 {} {0.267748113656 0.372649084254 0.35249081354} H4 19 1
1 {} {0.304620673538 0.376588267956 0.259909064864} H5 20 1
1 {} {0.246130673177 0.378537531833 0.241972585829} H6 21 1
1 {} {0.116186102874 0.46077719825 0.18670808878} H7 22 1
1 {} {0.127160673113 0.436833871721 0.298964340941} H8 23 1
1 {} {0.165103159023 0.41477564353 0.213151429568} H9 24 1
1 {} {0.180234224872 0.583226116823 0.117011517442} H10 25 1
1 {} {0.110511453696 0.583046257406 0.30752288454} H11 26 1
1 {} {0.382674267299 0.557993556609 0.279931004132} H12 27 1
1 {} {0.36522165504 0.596810230493 0.430765492086} H13 28 1
1 {} {0.479532330529 0.42204801616 0.422574515965} H14 29 1
1 {} {0.457656272755 0.455471656307 0.27270453267} H15 30 1
1 {} {0.349260953717 0.371789444845 0.453888363277} H16 31 1
1 {} {0.420178619441 0.386695071203 0.533303866585} H17 32 1
1 {} {0.319975365072 0.475185166609 0.568591105279} H18 33 1
1 {} {0.367543086626 0.489081432342 0.623539573673} H19 34 1
1 {} {0.49893913957 0.567702219895 0.330808853854} H20 35 1
1 {} {0.477117174384 0.576220508546 0.428707164579} H21 36 1
6 {} {0.639759072119 0.640274828705 0.47705781818} C4 37 1
14 {} {0.60124551954 0.576701379823 0.430237311772} Si6 38 1
14 {} {0.636968842954 0.726678430813 0.432304036388} Si7 39 1
8 {} {0.596980388853 0.584598819983 0.320340345751} O5 40 1
8 {} {0.619530342896 0.501338210273 0.453399529849} O6 41 1
6 {} {0.546573725383 0.584282730412 0.484033809815} C5 42 1
6 {} {0.58933598333 0.777114390457 0.477016192023} C6 43 1
8 {} {0.632624141806 0.715836371152 0.321796502095} O7 44 1
8 {} {0.684520133921 0.768075146314 0.447954687802} O8 45 1
14 {} {0.630048251718 0.423388382063 0.425712907827} Si8 46 1
7 {} {0.584741609023 0.371433194157 0.443856695325} N4 47 1
14 {} {0.56533166898 0.321881333284 0.355285590748} Si9 48 1
14 {} {0.559989805261 0.368028287122 0.54999524502} Si10 49 1
7 {} {0.595353482186 0.386787165908 0.636987048282} N5 50 1
7 {} {0.600164836673 0.259329846231 0.317751468945} N6 51 1
1 {} {0.635106300994 0.641495533983 0.550022373449} H22 52 1
1 {} {0.673602393568 0.621406673988 0.464720038481} H23 53 1
1 {} {0.609679842671 0.62668711035 0.297935159154} H24 54 1
1 {} {0.543909602845 0.57294523696 0.554942085559} H25 55 1
1 {} {0.52814193491 0.543567812946 0.452951643635} H26 56 1
1 {} {0.529281619617 0.631479014023 0.468528748617} H27 57 1
1 {} {0.588558646239 0.827554233437 0.447629214026} H28 58 1
1 {} {0.591370095474 0.782645586721 0.549967450812} H29 59 1
1 {} {0.557247042347 0.75299708264 0.461852589091} H30 60 1
1 {} {0.640614995636 0.753283639899 0.283877299797} H31 61 1
1 {} {0.684868797197 0.803090932902 0.492587846907} H32 62 1
1 {} {0.64161471167 0.418559673912 0.328915642311} H33 63 1
1 {} {0.669278823686 0.403280051903 0.480485808736} H34 64 1
1 {} {0.523450526224 0.29022567099 0.3881695018} H35 65 1
1 {} {0.557015957662 0.365024996134 0.27585879463} H36 66 1
1 {} {0.522997763747 0.417464266688 0.557109066867} H37 67 1
1 {} {0.542859637905 0.298601470986 0.562084821808} H38 68 1
1 {} {0.601855922192 0.435411437016 0.6522597501} H39 69 1
1 {} {0.622379751447 0.357690154007 0.650446187343} H40 70 1
1 {} {0.624805851832 0.270562548509 0.273729344785} H41 71 1
1 {} {0.609722279815 0.221718471944 0.359116804478} 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