iterations/neb0_image02_iter31.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_image02
@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 {} {0.205126351441 0.528771326954 0.309796010051} C1 1 1
14 {} {0.25899962277 0.491683961248 0.26800874825} Si1 2 1
14 {} {0.158379862311 0.537199288855 0.228902623871} Si2 3 1
8 {} {0.271622941819 0.524629249271 0.170130572792} O1 4 1
8 {} {0.299077969351 0.511988308053 0.338959599655} O2 5 1
6 {} {0.257039116391 0.398507726876 0.261146329732} C2 6 1
6 {} {0.126832610152 0.457485729443 0.211139869825} C3 7 1
8 {} {0.182794760059 0.562910723236 0.134460283769} O3 8 1
8 {} {0.123055454904 0.59833197464 0.256004714813} O4 9 1
14 {} {0.35049971717 0.540975317822 0.344174102768} Si3 10 1
7 {} {0.38529240538 0.478087979342 0.385818998953} N1 11 1
14 {} {0.439663154623 0.476366280167 0.344684045697} Si4 12 1
14 {} {0.36492854822 0.423841012486 0.468631955286} Si5 13 1
7 {} {0.335708196962 0.46154061861 0.554010339266} N2 14 1
7 {} {0.461650125083 0.556097478933 0.350743121418} N3 15 1
1 {} {0.193489269989 0.500175855802 0.368277251364} H1 16 1
1 {} {0.212971769992 0.579624191505 0.333893428645} H2 17 1
1 {} {0.246139892169 0.544934867112 0.139391873776} H3 18 1
1 {} {0.251858808735 0.375438875663 0.326936265537} H4 19 1
1 {} {0.288756654047 0.37949586602 0.234368673072} H5 20 1
1 {} {0.230262627676 0.381528042982 0.216358005221} H6 21 1
1 {} {0.100339885433 0.463731172282 0.161028479885} H7 22 1
1 {} {0.111258293292 0.439754181756 0.273288890092} H8 23 1
1 {} {0.149228117193 0.417665437078 0.187522461463} H9 24 1
1 {} {0.16432051388 0.586157035624 0.0914174260523} H10 25 1
1 {} {0.0946736098816 0.585912513227 0.281984544477} H11 26 1
1 {} {0.366937208592 0.56101132115 0.254309628783} H12 27 1
1 {} {0.349368125467 0.599819996006 0.405240882912} H13 28 1
1 {} {0.463655562522 0.423921970332 0.397294836417} H14 29 1
1 {} {0.441747300957 0.458970904987 0.247929911844} H15 30 1
1 {} {0.333478991088 0.374699425927 0.428205739996} H16 31 1
1 {} {0.404396665853 0.389557176758 0.507778252991} H17 32 1
1 {} {0.304079321379 0.477990498066 0.542829949749} H18 33 1
1 {} {0.351634934767 0.49206806046 0.597876243127} H19 34 1
1 {} {0.484571975237 0.570989481675 0.304933279834} H20 35 1
1 {} {0.467326711487 0.578362454395 0.41074319794} H21 36 1
6 {} {0.655148055802 0.637206742985 0.502778671297} C4 37 1
14 {} {0.615652684079 0.573282240756 0.455115284986} Si6 38 1
14 {} {0.652714765492 0.723833806811 0.457975505347} Si7 39 1
8 {} {0.613106307313 0.581623987348 0.345446074672} O5 40 1
8 {} {0.635434522084 0.498607625332 0.479209361792} O6 41 1
6 {} {0.558581302917 0.579410188824 0.504394707289} C5 42 1
6 {} {0.605139000965 0.774281844314 0.502748906099} C6 43 1
8 {} {0.648406542663 0.71299860596 0.347458497003} O7 44 1
8 {} {0.700296796308 0.765255720438 0.473411970752} O8 45 1
14 {} {0.645982008438 0.420713341276 0.451415542797} Si8 46 1
7 {} {0.60064649667 0.368440388022 0.469392974144} N4 47 1
14 {} {0.581095490829 0.319314775563 0.380888097526} Si9 48 1
14 {} {0.576005252532 0.365116118815 0.575888301317} Si10 49 1
7 {} {0.610963055456 0.383878039189 0.662207338098} N5 50 1
7 {} {0.615995451208 0.256355209795 0.34334114462} N6 51 1
1 {} {0.651024626359 0.638654971965 0.575854153496} H22 52 1
1 {} {0.689234295356 0.618507841247 0.490254844461} H23 53 1
1 {} {0.625576581995 0.623852917918 0.323478173841} H24 54 1
1 {} {0.558624037844 0.56961077867 0.576580121435} H25 55 1
1 {} {0.536648993486 0.542307530635 0.47258031655} H26 56 1
1 {} {0.544083846711 0.629273639576 0.49325960481} H27 57 1
1 {} {0.604401989486 0.824687366641 0.473289407351} H28 58 1
1 {} {0.607192949408 0.779846283576 0.575682820322} H29 59 1
1 {} {0.573068327728 0.750138511451 0.487575686629} H30 60 1
1 {} {0.656490255589 0.750353170579 0.309506693051} H31 61 1
1 {} {0.700674801575 0.800226785482 0.518221228431} H32 62 1
1 {} {0.657462095185 0.415620684551 0.354560349233} H33 63 1
1 {} {0.685168113939 0.400324523709 0.506218939129} H34 64 1
1 {} {0.539283218727 0.287451797948 0.413818514224} H35 65 1
1 {} {0.572900615283 0.362226713984 0.301314669321} H36 66 1
1 {} {0.538673086137 0.41433888247 0.582327633007} H37 67 1
1 {} {0.558816512811 0.295557042423 0.587682673221} H38 68 1
1 {} {0.61765412385 0.432756224613 0.677873450973} H39 69 1
1 {} {0.638322099432 0.35468263119 0.676181494108} H40 70 1
1 {} {0.640576205543 0.267589414454 0.299189847752} H41 71 1
1 {} {0.625466279042 0.218750278123 0.384464597674} 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