./iterations/neb0_image08_iter7.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_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 {} {0.362287775631 0.525879835083 0.423555790886} C1 1 1
14 {} {0.343204411235 0.492887453584 0.534565669169} Si1 2 1
14 {} {0.416821135662 0.569326826642 0.418996214212} Si2 3 1
8 {} {0.346493884264 0.553108040724 0.609816047908} O1 4 1
8 {} {0.290274074395 0.470818887295 0.526642685958} O2 5 1
6 {} {0.374870737375 0.416912678953 0.569968479615} C2 6 1
6 {} {0.465193867036 0.513424753931 0.412296538458} C3 7 1
8 {} {0.419112911492 0.612391012733 0.514581552679} O3 8 1
8 {} {0.417647643447 0.619301711675 0.331103966062} O4 9 1
14 {} {0.23798161759 0.476463719801 0.557238656464} Si3 10 1
7 {} {0.218343762461 0.397772520885 0.5886853611} N1 11 1
14 {} {0.182292818084 0.39346481704 0.680528117489} Si4 12 1
14 {} {0.233937976152 0.327755622742 0.524687648023} Si5 13 1
7 {} {0.235158067577 0.340095012223 0.411084117342} N2 14 1
7 {} {0.134772278217 0.441755779643 0.673368083144} N3 15 1
1 {} {0.361816746021 0.485449463813 0.373473487183} H1 16 1
1 {} {0.337346982209 0.56301099481 0.401527467247} H2 17 1
1 {} {0.370260942138 0.585294439974 0.596767532675} H3 18 1
1 {} {0.371539311414 0.375904651561 0.521481958089} H4 19 1
1 {} {0.362202594793 0.398844004532 0.63446884829} H5 20 1
1 {} {0.41058868286 0.427880274584 0.578275713628} H6 21 1
1 {} {0.498036197459 0.538074623068 0.412516932982} H7 22 1
1 {} {0.464519379137 0.481214116341 0.352702031777} H8 23 1
1 {} {0.46585863525 0.479875271388 0.469882198771} H9 24 1
1 {} {0.444340597913 0.641734753306 0.524656317276} H10 25 1
1 {} {0.446146336298 0.627751492065 0.302890096019} H11 26 1
1 {} {0.232204410046 0.522151562503 0.635236956618} H12 27 1
1 {} {0.212469529615 0.503058194892 0.479523829259} H13 28 1
1 {} {0.169419286138 0.321740317188 0.688667496674} H14 29 1
1 {} {0.205341098201 0.41778460577 0.762424298478} H15 30 1
1 {} {0.279859704028 0.306083349678 0.549631429186} H16 31 1
1 {} {0.200804431849 0.274361919584 0.545020826807} H17 32 1
1 {} {0.261583414921 0.364143211134 0.383188070816} H18 33 1
1 {} {0.206682869356 0.350808888593 0.377132250577} H19 34 1
1 {} {0.13459906474 0.48934570152 0.697112413068} H20 35 1
1 {} {0.112119532388 0.435822934469 0.62357999512} H21 36 1
6 {} {0.579688579318 0.356812119132 0.308360926178} C4 37 1
14 {} {0.575269614697 0.389759524442 0.425648476307} Si6 38 1
14 {} {0.56375183732 0.267707561381 0.290458849006} Si7 39 1
8 {} {0.60390314479 0.341166811564 0.49342791222} O5 40 1
8 {} {0.59739177517 0.465297598092 0.430250043411} O6 41 1
6 {} {0.517293113836 0.396144549479 0.463291564209} C5 42 1
6 {} {0.502842551666 0.257100603003 0.26680329949} C6 43 1
8 {} {0.579036053745 0.229044373865 0.384700063047} O7 44 1
8 {} {0.593444886866 0.23075640716 0.210537767032} O8 45 1
14 {} {0.641330179754 0.510150289956 0.459048414291} Si8 46 1
7 {} {0.625713998506 0.591244380561 0.485905581244} N4 47 1
14 {} {0.632303287955 0.619010532382 0.596494558443} Si9 48 1
14 {} {0.601891481921 0.644964142133 0.407161130346} Si10 49 1
7 {} {0.61291246499 0.625856202144 0.297250859221} N5 50 1
7 {} {0.685133197984 0.638734616482 0.632662230558} N6 51 1
1 {} {0.560271147787 0.388562721913 0.262325658734} H22 52 1
1 {} {0.615021203861 0.361945943234 0.288747338089} H23 53 1
1 {} {0.602008419115 0.294121559834 0.475903853853} H24 54 1
1 {} {0.498933484328 0.427539589946 0.417352556105} H25 55 1
1 {} {0.514660412841 0.420010631778 0.528656680963} H26 56 1
1 {} {0.498969608123 0.349027478231 0.464647551639} H27 57 1
1 {} {0.49350720979 0.203999330137 0.262164631159} H28 58 1
1 {} {0.493594815833 0.281254631434 0.203417102863} H29 59 1
1 {} {0.482426852098 0.2799843486 0.319569498612} H30 60 1
1 {} {0.581701882321 0.180716351347 0.382461929431} H31 61 1
1 {} {0.580251334468 0.226692150957 0.151828297157} H32 62 1
1 {} {0.663307286634 0.481435137848 0.539690839009} H33 63 1
1 {} {0.673010307125 0.509832198466 0.38235964123} H34 64 1
1 {} {0.604734190645 0.681073414416 0.603099343308} H35 65 1
1 {} {0.615890343639 0.565952064465 0.658228745993} H36 66 1
1 {} {0.552116506556 0.644062132029 0.414677207274} H37 67 1
1 {} {0.618831504905 0.713794219479 0.425162599821} H38 68 1
1 {} {0.596605587777 0.58710866469 0.267309352239} H39 69 1
1 {} {0.6446476774 0.629236315738 0.273085853638} H40 70 1
1 {} {0.706357864775 0.601622340706 0.650534979638} H41 71 1
1 {} {0.701945452217 0.677711936855 0.605581884382} 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