./iterations/neb0_image08_iter27.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_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 {} {0.221376174702 0.525730277119 0.336206417281} C1 1 1
14 {} {0.275270567201 0.488727045658 0.294365758718} Si1 2 1
14 {} {0.174749345205 0.534210814651 0.255231775612} Si2 3 1
8 {} {0.287843976236 0.521576993192 0.19641965149} O1 4 1
8 {} {0.31488228257 0.509414041468 0.365467955242} O2 5 1
6 {} {0.273343276558 0.395517101384 0.287438478232} C2 6 1
6 {} {0.143149565781 0.454517972089 0.237451553613} C3 7 1
8 {} {0.199212123558 0.560307137277 0.161025702782} O3 8 1
8 {} {0.139332009452 0.595208812417 0.282302170503} O4 9 1
14 {} {0.366340590584 0.538175890561 0.369976776547} Si3 10 1
7 {} {0.400187747576 0.473970233883 0.411526310353} N1 11 1
14 {} {0.453567011228 0.472796314236 0.365775804867} Si4 12 1
14 {} {0.380660552381 0.420021357897 0.495609646866} Si5 13 1
7 {} {0.351760434317 0.458597697078 0.581091408277} N2 14 1
7 {} {0.468526169981 0.555990369103 0.362162376143} N3 15 1
1 {} {0.209763287946 0.497128206414 0.394667156003} H1 16 1
1 {} {0.229265099383 0.576551779915 0.360302523779} H2 17 1
1 {} {0.262373428922 0.541946259236 0.165741296987} H3 18 1
1 {} {0.268158153444 0.372471077612 0.353252426406} H4 19 1
1 {} {0.305055446709 0.376438895752 0.260658227952} H5 20 1
1 {} {0.246558952338 0.378487821756 0.24269278798} H6 21 1
1 {} {0.116622473728 0.460749947808 0.18741274414} H7 22 1
1 {} {0.127592447209 0.436831972991 0.29965273886} H8 23 1
1 {} {0.165505252285 0.414634265867 0.213869983255} H9 24 1
1 {} {0.180616981098 0.583187535308 0.117725845592} H10 25 1
1 {} {0.110930490349 0.582799607616 0.308328742705} H11 26 1
1 {} {0.382816783758 0.557773077131 0.280203110808} H12 27 1
1 {} {0.365738608861 0.596827330872 0.431673047636} H13 28 1
1 {} {0.479770204422 0.423866394799 0.421518062734} H14 29 1
1 {} {0.457239138548 0.451434293132 0.269357610886} H15 30 1
1 {} {0.349427667577 0.371133053278 0.454916579061} H16 31 1
1 {} {0.420660908885 0.386599898577 0.534062028011} H17 32 1
1 {} {0.320253045198 0.475205666716 0.569371209929} H18 33 1
1 {} {0.367933570714 0.489210735314 0.624603237501} H19 34 1
1 {} {0.49700153888 0.566024381842 0.327259872888} H20 35 1
1 {} {0.469804115081 0.577513933447 0.423672205896} H21 36 1
6 {} {0.641691027374 0.641569238465 0.476546867864} C4 37 1
14 {} {0.602531583401 0.577759687845 0.432107433512} Si6 38 1
14 {} {0.636859723638 0.727436246421 0.43126901778} Si7 39 1
8 {} {0.596021649848 0.585099556054 0.322276644562} O5 40 1
8 {} {0.620008766343 0.501310950193 0.452573113438} O6 41 1
6 {} {0.5479056701 0.583712370117 0.488626079332} C5 42 1
6 {} {0.588934972104 0.777096434668 0.476248468727} C6 43 1
8 {} {0.632356512731 0.715843913849 0.321005882592} O7 44 1
8 {} {0.68427248796 0.768744881373 0.447010813926} O8 45 1
14 {} {0.629833180804 0.422985652281 0.424779396312} Si8 46 1
7 {} {0.584317818978 0.371497801617 0.443457227429} N4 47 1
14 {} {0.564678174873 0.322104296995 0.354453775418} Si9 48 1
14 {} {0.559645950608 0.3679335063 0.549700512955} Si10 49 1
7 {} {0.595106252722 0.386800255896 0.636198521096} N5 50 1
7 {} {0.599676195059 0.259286694055 0.31691038627} N6 51 1
1 {} {0.635025070658 0.641489163781 0.548918820086} H22 52 1
1 {} {0.675601066567 0.622622473552 0.464484571791} H23 53 1
1 {} {0.608706163434 0.626439180351 0.297429562902} H24 54 1
1 {} {0.546849624702 0.576205815036 0.561537399963} H25 55 1
1 {} {0.5318015965 0.540446008017 0.45675541294} H26 56 1
1 {} {0.530052430663 0.63068772942 0.470266407124} H27 57 1
1 {} {0.588168460217 0.827523289774 0.446875992689} H28 58 1
1 {} {0.590953044262 0.782741494151 0.549182769068} H29 59 1
1 {} {0.556808964562 0.753104106322 0.461119086817} H30 60 1
1 {} {0.640135357947 0.753294928129 0.283017726497} H31 61 1
1 {} {0.684462021067 0.803422152125 0.491912520423} H32 62 1
1 {} {0.641175707413 0.418571302149 0.328174221068} H33 63 1
1 {} {0.66898753028 0.403210859759 0.479958492986} H34 64 1
1 {} {0.523024311195 0.290216356237 0.387543817279} H35 65 1
1 {} {0.556580108946 0.365111139844 0.275204066064} H36 66 1
1 {} {0.522730867618 0.417526641492 0.557280091775} H37 67 1
1 {} {0.542420434773 0.298597239964 0.561351252225} H38 68 1
1 {} {0.601349914976 0.43549151832 0.651613489185} H39 69 1
1 {} {0.62209783928 0.357656198786 0.649919769205} H40 70 1
1 {} {0.624343145042 0.270577513904 0.272924037325} H41 71 1
1 {} {0.609274807339 0.221608156673 0.358181253701} 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