iterations/neb0_image08_iter21.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 {} {0.221106663527 0.52576666051 0.335741074652} C1 1 1
14 {} {0.275038245651 0.488819594796 0.294000521838} Si1 2 1
14 {} {0.174446629931 0.534239537312 0.254777110102} Si2 3 1
8 {} {0.28758567417 0.521787699229 0.196062436419} O1 4 1
8 {} {0.314843446311 0.509222508234 0.364891006841} O2 5 1
6 {} {0.273061347009 0.395582661848 0.286936298829} C2 6 1
6 {} {0.142855417843 0.454553590799 0.237007509574} C3 7 1
8 {} {0.198921422294 0.560257829703 0.160502116635} O3 8 1
8 {} {0.139041272705 0.595309097228 0.281750166522} O4 9 1
14 {} {0.366321264518 0.538256269894 0.369666563786} Si3 10 1
7 {} {0.400094180142 0.47439990662 0.412053767663} N1 11 1
14 {} {0.454136876441 0.472791313923 0.367693136837} Si4 12 1
14 {} {0.380609175564 0.420430124328 0.494829372938} Si5 13 1
7 {} {0.351616777322 0.458626029097 0.580228637757} N2 14 1
7 {} {0.470846978864 0.554920517512 0.365934256163} N3 15 1
1 {} {0.209478817551 0.497162491427 0.394231286992} H1 16 1
1 {} {0.228957387 0.576622309711 0.359902142351} H2 17 1
1 {} {0.262098533414 0.541991095697 0.165352322382} H3 18 1
1 {} {0.267892057585 0.372583667384 0.352766598023} H4 19 1
1 {} {0.304777684416 0.376531769054 0.260168526604} H5 20 1
1 {} {0.246279173882 0.378521039926 0.24222150893} H6 21 1
1 {} {0.116339877468 0.460767139703 0.186958940637} H7 22 1
1 {} {0.127313119642 0.436834418903 0.299204937735} H8 23 1
1 {} {0.165243254591 0.414727630311 0.213406943342} H9 24 1
1 {} {0.180371666316 0.58321016966 0.117266611102} H10 25 1
1 {} {0.110661833138 0.58296105601 0.30780443985} H11 26 1
1 {} {0.382734117997 0.557901164083 0.280057298507} H12 27 1
1 {} {0.365406898748 0.596782089613 0.431088688843} H13 28 1
1 {} {0.479595653959 0.422647375037 0.422182901787} H14 29 1
1 {} {0.457517232735 0.453878214226 0.270878099993} H15 30 1
1 {} {0.349366769331 0.371656008387 0.454273244847} H16 31 1
1 {} {0.420334096482 0.386699061956 0.533550263312} H17 32 1
1 {} {0.319979883789 0.475229256865 0.568824340334} H18 33 1
1 {} {0.367725758507 0.489208260587 0.624053537109} H19 34 1
1 {} {0.498096413083 0.566887159428 0.329499291982} H20 35 1
1 {} {0.474394198031 0.576586049532 0.427104198238} H21 36 1
6 {} {0.640566795399 0.640890814933 0.476954528005} C4 37 1
14 {} {0.602120082376 0.577204447851 0.430312835144} Si6 38 1
14 {} {0.636881630623 0.726942655187 0.431856065833} Si7 39 1
8 {} {0.596657210545 0.58489566077 0.32121625494} O5 40 1
8 {} {0.619690715091 0.501145381652 0.453101468796} O6 41 1
6 {} {0.546511593558 0.584239164116 0.485729657277} C5 42 1
6 {} {0.589194769185 0.777088334297 0.476752905304} C6 43 1
8 {} {0.632533970676 0.715837014036 0.32156203643} O7 44 1
8 {} {0.684428554927 0.76824749446 0.447623581583} O8 45 1
14 {} {0.630046049075 0.423312772459 0.425367433046} Si8 46 1
7 {} {0.584538198749 0.371305389795 0.443361319433} N4 47 1
14 {} {0.564996533321 0.322252443373 0.355009692919} Si9 48 1
14 {} {0.560001505137 0.367961275006 0.550392331945} Si10 49 1
7 {} {0.595365468524 0.386839704552 0.636741971391} N5 50 1
7 {} {0.599935163915 0.259323418562 0.317419493482} N6 51 1
1 {} {0.635025944153 0.641461617182 0.549574387449} H22 52 1
1 {} {0.674271501119 0.62180117281 0.464589242127} H23 53 1
1 {} {0.609292083234 0.626446731745 0.297849201506} H24 54 1
1 {} {0.545009790257 0.574115194285 0.557719902881} H25 55 1
1 {} {0.529482483571 0.542353694405 0.454063679956} H26 56 1
1 {} {0.529668627523 0.631159917902 0.469184445444} H27 57 1
1 {} {0.588422067705 0.827550972727 0.447361948574} H28 58 1
1 {} {0.591219439032 0.78268471315 0.549690314781} H29 59 1
1 {} {0.55709852986 0.753045504818 0.461600511371} H30 60 1
1 {} {0.640445025614 0.753274854175 0.283600207258} H31 61 1
1 {} {0.684719814221 0.803204789489 0.492363401596} H32 62 1
1 {} {0.64144371739 0.418575880352 0.328721030486} H33 63 1
1 {} {0.669158515363 0.403286789505 0.480283440132} H34 64 1
1 {} {0.523325565553 0.290217062789 0.387942585892} H35 65 1
1 {} {0.556881313118 0.364979486809 0.275745603962} H36 66 1
1 {} {0.522857890003 0.417537496291 0.557149738895} H37 67 1
1 {} {0.542694764706 0.29861287128 0.561776725285} H38 68 1
1 {} {0.601643114599 0.435216340662 0.651932413159} H39 69 1
1 {} {0.622121082974 0.357829392433 0.650154873962} H40 70 1
1 {} {0.62472828323 0.270600537574 0.273288840043} H41 71 1
1 {} {0.609610261253 0.221511190136 0.358943953369} 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