iterations/neb0_image06_iter33.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_image06
@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 {} {0.215898573129 0.526731183691 0.32716857946} C1 1 1
14 {} {0.269731303551 0.489655009974 0.285345426992} Si1 2 1
14 {} {0.169208848786 0.535162215325 0.246281137073} Si2 3 1
8 {} {0.282319692781 0.522288991628 0.187249609266} O1 4 1
8 {} {0.309572988119 0.510492941432 0.356411768986} O2 5 1
6 {} {0.267899776538 0.396481597778 0.278685160497} C2 6 1
6 {} {0.137650376084 0.455477674351 0.228479359841} C3 7 1
8 {} {0.193707541615 0.561392855664 0.152194022397} O3 8 1
8 {} {0.133777583611 0.5960339387 0.273601126105} O4 9 1
14 {} {0.361070475294 0.539138471419 0.361421982168} Si3 10 1
7 {} {0.39528578564 0.475476713929 0.402829667649} N1 11 1
14 {} {0.448629795555 0.473635130636 0.358046487469} Si4 12 1
14 {} {0.375395882275 0.42159077867 0.486558299201} Si5 13 1
7 {} {0.346361617913 0.459541906267 0.571879656799} N2 14 1
7 {} {0.466049812654 0.556239439072 0.358138224138} N3 15 1
1 {} {0.204297189915 0.498159047415 0.38567813088} H1 16 1
1 {} {0.223796378091 0.577573694754 0.351237942376} H2 17 1
1 {} {0.256920702135 0.542948336728 0.156784145325} H3 18 1
1 {} {0.26269561704 0.373415318043 0.344444756246} H4 19 1
1 {} {0.299592456141 0.377401880626 0.251897235313} H5 20 1
1 {} {0.241102752155 0.379532683263 0.233935113494} H6 21 1
1 {} {0.111109573599 0.461768416535 0.1784807015} H7 22 1
1 {} {0.122088774316 0.437866639953 0.290729410393} H8 23 1
1 {} {0.159976565883 0.415549192182 0.204934220087} H9 24 1
1 {} {0.17513304501 0.584212449823 0.108925675395} H10 25 1
1 {} {0.105424885116 0.583651700717 0.299576090196} H11 26 1
1 {} {0.377514504559 0.558955235536 0.271641840147} H12 27 1
1 {} {0.360226366752 0.59786452808 0.422846942046} H13 28 1
1 {} {0.474475078147 0.424072830369 0.413407784512} H14 29 1
1 {} {0.451858432185 0.453838994767 0.262612440445} H15 30 1
1 {} {0.344013586905 0.372305455967 0.446002033674} H16 31 1
1 {} {0.415168949748 0.387586042317 0.525223876515} H17 32 1
1 {} {0.314796252993 0.476179288256 0.56047624741} H18 33 1
1 {} {0.362363824288 0.490195599838 0.615517028083} H19 34 1
1 {} {0.493622742232 0.56743454919 0.319931318345} H20 35 1
1 {} {0.469678337479 0.577743142139 0.419232334317} H21 36 1
6 {} {0.645962749551 0.639803038036 0.485349590124} C4 37 1
14 {} {0.606738324338 0.575996966933 0.439708102381} Si6 38 1
14 {} {0.64221063926 0.726079431 0.440201569542} Si7 39 1
8 {} {0.601516578626 0.584047306244 0.330025634864} O5 40 1
8 {} {0.625391167334 0.500463533896 0.461559332176} O6 41 1
6 {} {0.551419176193 0.582437178172 0.493848738313} C5 42 1
6 {} {0.594363255089 0.776159801635 0.485072170288} C6 43 1
8 {} {0.63804821066 0.714785887356 0.329814541825} O7 44 1
8 {} {0.689594957824 0.767672271284 0.455965372294} O8 45 1
14 {} {0.63527254662 0.422403282983 0.434061217155} Si8 46 1
7 {} {0.589771503977 0.3703836927 0.451850867996} N4 47 1
14 {} {0.570328287378 0.321179240549 0.363674649781} Si9 48 1
14 {} {0.565038724781 0.367173648171 0.558687574292} Si10 49 1
7 {} {0.600477236081 0.385876928205 0.644982267954} N5 50 1
7 {} {0.605157983306 0.25836217113 0.325793871749} N6 51 1
1 {} {0.64054502704 0.640653302139 0.558081288864} H22 52 1
1 {} {0.680081875905 0.621419895807 0.47324884777} H23 53 1
1 {} {0.614420619428 0.625489614588 0.306257972572} H24 54 1
1 {} {0.551043037662 0.574058027836 0.566321908116} H25 55 1
1 {} {0.532888443758 0.541227933804 0.462655380556} H26 56 1
1 {} {0.534882401295 0.629975168213 0.478471840604} H27 57 1
1 {} {0.593603563924 0.826622338452 0.455705190773} H28 58 1
1 {} {0.596455236995 0.781754992123 0.558016348565} H29 59 1
1 {} {0.5622194847 0.75215970188 0.470044746725} H30 60 1
1 {} {0.645698026626 0.752336803301 0.291793548226} H31 61 1
1 {} {0.689884297638 0.802472248972 0.50094270359} H32 62 1
1 {} {0.646642422308 0.417596357487 0.336958778203} H33 63 1
1 {} {0.674473489425 0.402256953216 0.488754000927} H34 64 1
1 {} {0.528499260119 0.289283497807 0.396440327383} H35 65 1
1 {} {0.562090381393 0.364200497828 0.283953764252} H36 66 1
1 {} {0.527944472146 0.416442596566 0.565643459187} H37 67 1
1 {} {0.547913462283 0.297558832912 0.570303212613} H38 68 1
1 {} {0.606771680811 0.434506770064 0.660526289108} H39 69 1
1 {} {0.627436725768 0.356718253061 0.658718393403} H40 70 1
1 {} {0.629785951638 0.26956004852 0.281690347187} H41 71 1
1 {} {0.614690606512 0.220590888274 0.366878427579} 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