iterations/neb0_image05_iter1.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_image05
@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 {} {0.212829531944 0.527273486505 0.322378618312} C1 1 1
14 {} {0.266770672427 0.490308379172 0.280527937478} Si1 2 1
14 {} {0.166123387223 0.535798675099 0.241408933751} Si2 3 1
8 {} {0.279394560786 0.523522360101 0.182788642644} O1 4 1
8 {} {0.306714473585 0.510575689247 0.351547372361} O2 5 1
6 {} {0.264795182015 0.397110162657 0.273518133956} C2 6 1
6 {} {0.134596805156 0.456070977524 0.223627692435} C3 7 1
8 {} {0.190626971698 0.561591474247 0.147104880503} O3 8 1
8 {} {0.130778145724 0.596967003482 0.268237341985} O4 9 1
14 {} {0.35821383459 0.539485758765 0.356594305153} Si3 10 1
7 {} {0.392959935644 0.47657879302 0.398229712358} N1 11 1
14 {} {0.447408487547 0.475054269474 0.357397318312} Si4 12 1
14 {} {0.372574181333 0.422392234468 0.481029039165} Si5 13 1
7 {} {0.343461031551 0.460226130285 0.566435432957} N2 14 1
7 {} {0.469380472899 0.554788598832 0.363583367591} N3 15 1
1 {} {0.201210813705 0.498680884454 0.380886178492} H1 16 1
1 {} {0.220643167462 0.578112341459 0.346581165631} H2 17 1
1 {} {0.253811808885 0.543508447349 0.152047488935} H3 18 1
1 {} {0.259639463404 0.374176733541 0.339406355089} H4 19 1
1 {} {0.296521030153 0.378138477198 0.246720292992} H5 20 1
1 {} {0.238019081738 0.380014238212 0.228805190665} H6 21 1
1 {} {0.108074470391 0.462231883588 0.173579292001} H7 22 1
1 {} {0.11906393638 0.438305816553 0.285798381389} H8 23 1
1 {} {0.157004455444 0.416272389036 0.200001416739} H9 24 1
1 {} {0.172149425253 0.584703382647 0.10386379537} H10 25 1
1 {} {0.102401090526 0.584589183703 0.294345702494} H11 26 1
1 {} {0.374612402703 0.559474408211 0.266659672369} H12 27 1
1 {} {0.357082565672 0.598371879625 0.41768543655} H13 28 1
1 {} {0.471418494577 0.422624888589 0.410013484678} H14 29 1
1 {} {0.449508465831 0.457728717074 0.260578466546} H15 30 1
1 {} {0.341088769368 0.373222665374 0.440770629239} H16 31 1
1 {} {0.412041427156 0.388157978473 0.520346557151} H17 32 1
1 {} {0.311837953967 0.476685823783 0.555501972509} H18 33 1
1 {} {0.35948516174 0.49059038009 0.610468268162} H19 34 1
1 {} {0.49223886259 0.569702442696 0.317521566679} H20 35 1
1 {} {0.475197026672 0.576912067851 0.423545769797} H21 36 1
6 {} {0.647367278769 0.638530781455 0.490327331042} C4 37 1
14 {} {0.607874906486 0.574689599036 0.442392097362} Si6 38 1
14 {} {0.644999256238 0.725166554463 0.445458706532} Si7 39 1
8 {} {0.605609082769 0.582968620948 0.332745663065} O5 40 1
8 {} {0.627560143568 0.499930481692 0.466662749736} O6 41 1
6 {} {0.55077476022 0.580834310221 0.491419711927} C5 42 1
6 {} {0.597424747531 0.775617845579 0.490174167976} C6 43 1
8 {} {0.640678981384 0.714434733115 0.335007886868} O7 44 1
8 {} {0.69264622958 0.766523692934 0.461135786398} O8 45 1
14 {} {0.638187261708 0.422073186629 0.438771985592} Si8 46 1
7 {} {0.592850931719 0.369876633537 0.456886718735} N4 47 1
14 {} {0.573294299199 0.320681934673 0.368379695482} Si9 48 1
14 {} {0.568197648488 0.366585543652 0.563413905719} Si10 49 1
7 {} {0.603390943767 0.385335240912 0.650342208777} N5 50 1
7 {} {0.608345573155 0.257985242005 0.331118896074} N6 51 1
1 {} {0.643227601753 0.640070710451 0.563402642981} H22 52 1
1 {} {0.681428009002 0.619705361828 0.477866850861} H23 53 1
1 {} {0.617908315957 0.625330950908 0.310943161063} H24 54 1
1 {} {0.550955501409 0.570858984622 0.563566682664} H25 55 1
1 {} {0.528694022331 0.54388855165 0.459643259948} H26 56 1
1 {} {0.536353974498 0.630808072663 0.480603130157} H27 57 1
1 {} {0.596678872808 0.826056902471 0.460802363067} H28 58 1
1 {} {0.599489539714 0.781142610171 0.563104766648} H29 59 1
1 {} {0.565363088411 0.751450318607 0.474973581538} H30 60 1
1 {} {0.648730884803 0.751809540749 0.29705475904} H31 61 1
1 {} {0.692975125893 0.801573958165 0.505752019621} H32 62 1
1 {} {0.649733270762 0.41700669444 0.342040869564} H33 63 1
1 {} {0.677364218931 0.401687049761 0.493555883202} H34 64 1
1 {} {0.531524912324 0.288645404107 0.401270644095} H35 65 1
1 {} {0.565138465499 0.363530690985 0.288802845404} H36 66 1
1 {} {0.531008627011 0.415975765098 0.569572433849} H37 67 1
1 {} {0.550974849397 0.297183970552 0.57509907077} H38 68 1
1 {} {0.609977061417 0.433926624295 0.665305625828} H39 69 1
1 {} {0.630404688339 0.356226371045 0.663432042555} H40 70 1
1 {} {0.632965360567 0.269034302269 0.286872000864} H41 71 1
1 {} {0.617901874507 0.22020669333 0.372370170373} 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