./iterations/neb0_image06_iter8.sci output for 3: 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
running
#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 {} {0.215524573252 0.526811000909 0.326736507655} C1 1 1
14 {} {0.269467393721 0.48981980908 0.284988015863} Si1 2 1
14 {} {0.168837397361 0.535240922939 0.245706518483} Si2 3 1
8 {} {0.282049035807 0.522855136619 0.18714045469} O1 4 1
8 {} {0.309505691734 0.510180904499 0.355852012392} O2 5 1
6 {} {0.267518124973 0.396654546122 0.277931374881} C2 6 1
6 {} {0.137285181567 0.455555329363 0.228009090002} C3 7 1
8 {} {0.1933639003 0.561188325851 0.151545462797} O3 8 1
8 {} {0.133508437375 0.596296364972 0.272725446727} O4 9 1
14 {} {0.360988985514 0.539002074253 0.361055831448} Si3 10 1
7 {} {0.395646056771 0.476083627358 0.402712271105} N1 11 1
14 {} {0.449241387327 0.474008960387 0.360648450486} Si4 12 1
14 {} {0.375219187733 0.422034545094 0.485731668016} Si5 13 1
7 {} {0.346145039867 0.459682120024 0.570864412696} N2 14 1
7 {} {0.469868807866 0.554360894281 0.364764724782} N3 15 1
1 {} {0.203937841512 0.49818573721 0.385198222847} H1 16 1
1 {} {0.22339524638 0.577619818204 0.350911954724} H2 17 1
1 {} {0.25654337781 0.543024377253 0.156372582595} H3 18 1
1 {} {0.26235869087 0.373636865758 0.343739931101} H4 19 1
1 {} {0.299230230527 0.377575812859 0.251189904507} H5 20 1
1 {} {0.240739944449 0.379529246039 0.23326698925} H6 21 1
1 {} {0.110777678719 0.46177583314 0.177954668675} H7 22 1
1 {} {0.121763470428 0.43782596682 0.29022357041} H8 23 1
1 {} {0.159712990135 0.415765197082 0.204406401974} H9 24 1
1 {} {0.174845748486 0.584210630336 0.108300359185} H10 25 1
1 {} {0.105105959485 0.584042355024 0.298795218626} H11 26 1
1 {} {0.377298874235 0.558993849074 0.271226785594} H12 27 1
1 {} {0.359807304043 0.597810049995 0.422016161899} H13 28 1
1 {} {0.474154319873 0.422495640693 0.414223391444} H14 29 1
1 {} {0.452273963559 0.457027873097 0.264877835206} H15 30 1
1 {} {0.343837265281 0.372760770237 0.445159428604} H16 31 1
1 {} {0.414772212047 0.387650704745 0.524649669005} H17 32 1
1 {} {0.31458324389 0.476180291085 0.559889251639} H18 33 1
1 {} {0.362137423548 0.490068879516 0.614758504001} H19 34 1
1 {} {0.494633238564 0.569086277986 0.322291491336} H20 35 1
1 {} {0.475882252773 0.576597619663 0.42460616742} H21 36 1
6 {} {0.644739830294 0.639029531587 0.485819431026} C4 37 1
14 {} {0.605565792721 0.57531952348 0.438602017206} Si6 38 1
14 {} {0.642340226755 0.725655032006 0.441066034625} Si7 39 1
8 {} {0.602639724624 0.583482287668 0.328405115154} O5 40 1
8 {} {0.624905025746 0.500522441093 0.462272895392} O6 41 1
6 {} {0.549594864632 0.581814131209 0.489471927085} C5 42 1
6 {} {0.594724069045 0.776157857973 0.485767628643} C6 43 1
8 {} {0.638066401095 0.714846613888 0.330505149838} O7 44 1
8 {} {0.689830526279 0.76704852725 0.456771330924} O8 45 1
14 {} {0.635411059399 0.422477760813 0.434353016671} Si8 46 1
7 {} {0.590216088207 0.370471895438 0.452847162163} N4 47 1
14 {} {0.570742029611 0.320847995635 0.363992756953} Si9 48 1
14 {} {0.565191697559 0.36709657212 0.558306739937} Si10 49 1
7 {} {0.600678782685 0.38579912972 0.6456772329} N5 50 1
7 {} {0.605602157678 0.258420613511 0.326604070592} N6 51 1
1 {} {0.6405174751 0.640553615769 0.558916864043} H22 52 1
1 {} {0.678765861434 0.620321170254 0.473461699222} H23 53 1
1 {} {0.615191746308 0.625843139589 0.306541319425} H24 54 1
1 {} {0.548619803051 0.571634338638 0.560663921547} H25 55 1
1 {} {0.528818736786 0.543925141411 0.457749729617} H26 56 1
1 {} {0.534004436327 0.631061597677 0.476605630185} H27 57 1
1 {} {0.593945209459 0.826568677978 0.456372387803} H28 58 1
1 {} {0.596764395878 0.781655191445 0.558738865685} H29 59 1
1 {} {0.562635175273 0.752000659138 0.470600120326} H30 60 1
1 {} {0.646027692455 0.752317491995 0.292604000284} H31 61 1
1 {} {0.690259027325 0.80207631586 0.501325761566} H32 62 1
1 {} {0.647018464985 0.417552567218 0.337609900742} H33 63 1
1 {} {0.674670526708 0.402267310283 0.489228915718} H34 64 1
1 {} {0.528847971818 0.289241628061 0.39689666762} H35 65 1
1 {} {0.562418734407 0.364069401 0.284487482284} H36 66 1
1 {} {0.528294878853 0.416492924247 0.565571537394} H37 67 1
1 {} {0.5482784947 0.297580313606 0.570882106895} H38 68 1
1 {} {0.607268214868 0.434557103112 0.661059403277} H39 69 1
1 {} {0.627838370806 0.356624860052 0.659245181432} H40 70 1
1 {} {0.630177169615 0.269557961672 0.282494539543} H41 71 1
1 {} {0.615106729988 0.220773284201 0.367818831578} 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