iterations/neb0_image07_iter65.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_image07
@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 {} {0.221810464482 0.525738840823 0.337380249949} C1 1 1
14 {} {0.274521972713 0.48791470441 0.295327880334} Si1 2 1
14 {} {0.1755261628 0.534592221841 0.257490924104} Si2 3 1
8 {} {0.288276919176 0.517745740022 0.196366184325} O1 4 1
8 {} {0.309758935657 0.513886517307 0.372042884726} O2 5 1
6 {} {0.274776912713 0.39484195946 0.290841207056} C2 6 1
6 {} {0.14467758295 0.454465745066 0.239509903566} C3 7 1
8 {} {0.200191519977 0.562172765546 0.164157078957} O3 8 1
8 {} {0.139890749288 0.594466800246 0.286974720762} O4 9 1
14 {} {0.362076017395 0.535300255491 0.370642188774} Si3 10 1
7 {} {0.39364883709 0.466081761309 0.402708244541} N1 11 1
14 {} {0.442878802801 0.467944216348 0.340480311358} Si4 12 1
14 {} {0.380004331603 0.417280216088 0.495396198098} Si5 13 1
7 {} {0.353091847689 0.457767908185 0.581656170031} N2 14 1
7 {} {0.44348916916 0.553128698692 0.31215291432} N3 15 1
1 {} {0.211187950266 0.497266503019 0.396550434058} H1 16 1
1 {} {0.231303168038 0.575992682246 0.361273777803} H2 17 1
1 {} {0.264037266019 0.54148663522 0.166464402455} H3 18 1
1 {} {0.269465239319 0.3716631028 0.356410652075} H4 19 1
1 {} {0.306530551128 0.375879550599 0.264185984683} H5 20 1
1 {} {0.248210658649 0.377606503945 0.245687252772} H6 21 1
1 {} {0.118152977747 0.460662448007 0.189525510125} H7 22 1
1 {} {0.129149229884 0.437516169843 0.302164381996} H8 23 1
1 {} {0.166906336362 0.41419294642 0.216567634771} H9 24 1
1 {} {0.18130431707 0.583830396282 0.120293193874} H10 25 1
1 {} {0.111859496682 0.5803341266 0.312829264247} H11 26 1
1 {} {0.37559964841 0.555926447995 0.279484434172} H12 27 1
1 {} {0.368575357439 0.593252601653 0.432572268403} H13 28 1
1 {} {0.48097472432 0.449723514962 0.399169187305} H14 29 1
1 {} {0.446488915817 0.421624343685 0.25939431642} H15 30 1
1 {} {0.348730651239 0.364920596298 0.465705495671} H16 31 1
1 {} {0.420842385963 0.387320215123 0.534641290941} H17 32 1
1 {} {0.321370452794 0.474615155058 0.572881929154} H18 33 1
1 {} {0.368932911851 0.487990664946 0.626133521801} H19 34 1
1 {} {0.476662867643 0.572283336079 0.316484741404} H20 35 1
1 {} {0.422598656581 0.588292182163 0.335995240226} H21 36 1
6 {} {0.654519801663 0.645277304402 0.474969267482} C4 37 1
14 {} {0.612541377509 0.578486002509 0.442876912366} Si6 38 1
14 {} {0.640196875194 0.730088527181 0.427864450306} Si7 39 1
8 {} {0.588226429665 0.589877241065 0.343065517416} O5 40 1
8 {} {0.631161622896 0.501403480535 0.45111911441} O6 41 1
6 {} {0.566033162839 0.581818901757 0.526380082203} C5 42 1
6 {} {0.589287781568 0.775335307383 0.473398968024} C6 43 1
8 {} {0.632687346896 0.717650078582 0.31868062088} O7 44 1
8 {} {0.683864641254 0.780730047292 0.438432894461} O8 45 1
14 {} {0.631458312657 0.422499829091 0.423790058395} Si8 46 1
7 {} {0.583500312306 0.37374879453 0.440282098681} N4 47 1
14 {} {0.563508350803 0.323420648413 0.353157541178} Si9 48 1
14 {} {0.55939710985 0.367691373844 0.548372501855} Si10 49 1
7 {} {0.595546060404 0.386136970622 0.634597372772} N5 50 1
7 {} {0.597367013462 0.259802633875 0.313467436835} N6 51 1
1 {} {0.64756110289 0.647377272296 0.547297181526} H22 52 1
1 {} {0.690804458724 0.639088863256 0.471369136605} H23 53 1
1 {} {0.601129840299 0.623682983403 0.303567473553} H24 54 1
1 {} {0.574895559394 0.598567134114 0.592790397853} H25 55 1
1 {} {0.554806637038 0.527383125006 0.531900337772} H26 56 1
1 {} {0.537703612214 0.60869131175 0.497846006633} H27 57 1
1 {} {0.587610639961 0.825880689402 0.443840087275} H28 58 1
1 {} {0.59010618247 0.782694597759 0.546083554369} H29 59 1
1 {} {0.556917929744 0.752064510427 0.457986436837} H30 60 1
1 {} {0.638032967997 0.753946467509 0.277153859277} H31 61 1
1 {} {0.684204301847 0.809481427994 0.49028164978} H32 62 1
1 {} {0.639944935845 0.416502607958 0.325599660201} H33 63 1
1 {} {0.669342857689 0.397625531705 0.477273349556} H34 64 1
1 {} {0.521759296807 0.290418689631 0.385433231673} H35 65 1
1 {} {0.554978325411 0.365748892565 0.272730040237} H36 66 1
1 {} {0.522473400194 0.416659698679 0.560115816427} H37 67 1
1 {} {0.54166197264 0.297945165727 0.558849533984} H38 68 1
1 {} {0.599953529277 0.434341547763 0.651102445724} H39 69 1
1 {} {0.622445730796 0.358464502979 0.648915641106} H40 70 1
1 {} {0.622071997038 0.270639665433 0.268710724494} H41 71 1
1 {} {0.606472373559 0.220422531019 0.352964547386} 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