iterations/neb0_image08_iter74.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 {} {0.22177311656 0.525177677231 0.338718295111} C1 1 1
14 {} {0.274919299799 0.48749356115 0.297643406262} Si1 2 1
14 {} {0.175886943765 0.534335334058 0.2583329493} Si2 3 1
8 {} {0.289030536745 0.520062288547 0.200313578507} O1 4 1
8 {} {0.312088652946 0.509046934935 0.375657809166} O2 5 1
6 {} {0.27499938343 0.394922557827 0.290629625884} C2 6 1
6 {} {0.144702975634 0.454225509917 0.240136342459} C3 7 1
8 {} {0.200631363654 0.560658695894 0.163917473807} O3 8 1
8 {} {0.14004368883 0.594931696481 0.285021445324} O4 9 1
14 {} {0.364286100985 0.538268422191 0.3749658906} Si3 10 1
7 {} {0.398009561728 0.46934085586 0.409055392231} N1 11 1
14 {} {0.451111380563 0.475366602228 0.352666289353} Si4 12 1
14 {} {0.380431316238 0.417822548827 0.499484420956} Si5 13 1
7 {} {0.353155806642 0.460518304045 0.583119181299} N2 14 1
7 {} {0.456314091941 0.561567371191 0.345524857592} N3 15 1
1 {} {0.210984061337 0.496625034272 0.397925646166} H1 16 1
1 {} {0.230933484746 0.575818504393 0.36247745236} H2 17 1
1 {} {0.264364263649 0.541696658348 0.168610831517} H3 18 1
1 {} {0.270056347046 0.372229749287 0.356456613831} H4 19 1
1 {} {0.306912026121 0.37666716012 0.26430413728} H5 20 1
1 {} {0.24873330872 0.377343036185 0.246100716045} H6 21 1
1 {} {0.118152365796 0.459851939805 0.189877899274} H7 22 1
1 {} {0.129410950745 0.436539306592 0.302753460856} H8 23 1
1 {} {0.167512714165 0.414584140826 0.216950519474} H9 24 1
1 {} {0.182496975133 0.583220224872 0.120673395328} H10 25 1
1 {} {0.112331678421 0.582290220814 0.312340478281} H11 26 1
1 {} {0.368721385642 0.554364958788 0.280971131015} H12 27 1
1 {} {0.367759358359 0.59237361486 0.432744064167} H13 28 1
1 {} {0.47922823837 0.435594718062 0.407055067742} H14 29 1
1 {} {0.451568858615 0.447040721337 0.274277757163} H15 30 1
1 {} {0.349582321817 0.366272753959 0.461550332474} H16 31 1
1 {} {0.422882149691 0.387368262046 0.533715071874} H17 32 1
1 {} {0.320976970577 0.473849490198 0.571688240677} H18 33 1
1 {} {0.371564940606 0.487548819624 0.62629235447} H19 34 1
1 {} {0.491432208448 0.574163769987 0.322911845722} H20 35 1
1 {} {0.461719911013 0.562664392694 0.374485287058} H21 36 1
6 {} {0.644111068424 0.651975445074 0.475219145595} C4 37 1
14 {} {0.607187180767 0.577677347789 0.438972347693} Si6 38 1
14 {} {0.635557735808 0.733542989262 0.425670231356} Si7 39 1
8 {} {0.593696092707 0.587473238482 0.333207125277} O5 40 1
8 {} {0.624034486863 0.499748756935 0.444856815123} O6 41 1
6 {} {0.554103385267 0.582290200339 0.504513421914} C5 42 1
6 {} {0.588830168494 0.775624743615 0.47328092125} C6 43 1
8 {} {0.63288431014 0.715151390466 0.318823517773} O7 44 1
8 {} {0.680960758474 0.771518403713 0.441275452128} O8 45 1
14 {} {0.629935638036 0.419546117115 0.422799392351} Si8 46 1
7 {} {0.581827509766 0.37234226721 0.438685757383} N4 47 1
14 {} {0.564090482184 0.32438105746 0.354602269868} Si9 48 1
14 {} {0.558880988071 0.36967840079 0.548891059059} Si10 49 1
7 {} {0.594510434049 0.38685464263 0.634207203793} N5 50 1
7 {} {0.597387334851 0.260760663995 0.314331234334} N6 51 1
1 {} {0.639915742301 0.645461864773 0.548321197361} H22 52 1
1 {} {0.677705053421 0.625712116951 0.458325039847} H23 53 1
1 {} {0.604765954945 0.625931331656 0.301788475151} H24 54 1
1 {} {0.555689480906 0.584115011872 0.566523617427} H25 55 1
1 {} {0.546068341085 0.541281695791 0.489822174319} H26 56 1
1 {} {0.535319816214 0.620152241794 0.488822546952} H27 57 1
1 {} {0.588176407814 0.82487001356 0.443041675857} H28 58 1
1 {} {0.58984868817 0.781921913887 0.545723108483} H29 59 1
1 {} {0.557851670198 0.750541012235 0.457124942794} H30 60 1
1 {} {0.638031772491 0.754199762339 0.281033707096} H31 61 1
1 {} {0.683473922314 0.807207535618 0.488623777468} H32 62 1
1 {} {0.63970443505 0.417945566159 0.324325173789} H33 63 1
1 {} {0.668258494772 0.398795546661 0.475699494499} H34 64 1
1 {} {0.52189691374 0.291695582831 0.385505492651} H35 65 1
1 {} {0.554491067475 0.36631002376 0.271852980532} H36 66 1
1 {} {0.522028247123 0.416976193747 0.556277809968} H37 67 1
1 {} {0.54140777592 0.299147638222 0.557411907423} H38 68 1
1 {} {0.599725648572 0.434340911177 0.650168473077} H39 69 1
1 {} {0.621360903596 0.357796224725 0.646879646344} H40 70 1
1 {} {0.622263634954 0.270906914422 0.269525203845} H41 71 1
1 {} {0.606987585932 0.221582387396 0.354326482691} 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