iterations/neb0_image08_iter58.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 {} {0.225419185128 0.524849959236 0.344014625592} C1 1 1
14 {} {0.278566738278 0.487451456336 0.302571979928} Si1 2 1
14 {} {0.179645437535 0.533591236062 0.263897352649} Si2 3 1
8 {} {0.292468557714 0.517557716721 0.203398786874} O1 4 1
8 {} {0.313009813608 0.513721862791 0.380346774685} O2 5 1
6 {} {0.278761743775 0.393959809767 0.297036379436} C2 6 1
6 {} {0.148709397009 0.453645348921 0.245865168356} C3 7 1
8 {} {0.204510316125 0.561254054184 0.170734619098} O3 8 1
8 {} {0.144181951957 0.594039282054 0.293179790264} O4 9 1
14 {} {0.364851091899 0.533171291966 0.375985782404} Si3 10 1
7 {} {0.395725399794 0.463175339347 0.406684609935} N1 11 1
14 {} {0.443105618322 0.465923627887 0.339418420552} Si4 12 1
14 {} {0.383798992844 0.416270123065 0.500396181197} Si5 13 1
7 {} {0.357104843732 0.456530496994 0.58867152915} N2 14 1
7 {} {0.439089220031 0.552756619402 0.299206175524} N3 15 1
1 {} {0.215178537007 0.496309095252 0.403363997759} H1 16 1
1 {} {0.23534705899 0.574881307913 0.367972909078} H2 17 1
1 {} {0.267934218522 0.540929139389 0.173315968855} H3 18 1
1 {} {0.27341241035 0.3707812994 0.362740003134} H4 19 1
1 {} {0.310540879526 0.374956140658 0.270282749986} H5 20 1
1 {} {0.252065202003 0.377027688102 0.251799527974} H6 21 1
1 {} {0.122196229648 0.460126476668 0.196069934679} H7 22 1
1 {} {0.133184580947 0.436831543506 0.308428951359} H8 23 1
1 {} {0.170729396087 0.413218361375 0.22285115842} H9 24 1
1 {} {0.185706972138 0.582687018929 0.127011895878} H10 25 1
1 {} {0.116182994086 0.579836972353 0.318637687504} H11 26 1
1 {} {0.377112224302 0.554631675123 0.283618217839} H12 27 1
1 {} {0.37259411545 0.592386001674 0.438943641899} H13 28 1
1 {} {0.482939190829 0.453337619553 0.398711529432} H14 29 1
1 {} {0.449053348123 0.413011120369 0.259105874151} H15 30 1
1 {} {0.352343935541 0.363394643113 0.47410739413} H16 31 1
1 {} {0.424324809535 0.386600119694 0.541456273214} H17 32 1
1 {} {0.325624366161 0.474556917414 0.580629036432} H18 33 1
1 {} {0.372406676617 0.487408393935 0.632866316784} H19 34 1
1 {} {0.468132078189 0.572938171768 0.316017851184} H20 35 1
1 {} {0.410835618579 0.594267009655 0.329699397709} H21 36 1
6 {} {0.654727444753 0.644064513761 0.468763310208} C4 37 1
14 {} {0.611740364562 0.579785160791 0.43781476622} Si6 38 1
14 {} {0.638231493473 0.729577003588 0.422049054675} Si7 39 1
8 {} {0.584360840035 0.592414048212 0.343543435142} O5 40 1
8 {} {0.629412327102 0.50315221815 0.445437835581} O6 41 1
6 {} {0.568082572509 0.579302749244 0.529030253534} C5 42 1
6 {} {0.585619019648 0.775616044579 0.466182595558} C6 43 1
8 {} {0.629865948429 0.718871885089 0.312206785218} O7 44 1
8 {} {0.681176039384 0.784728032896 0.430871109523} O8 45 1
14 {} {0.627695273276 0.42344351953 0.416111981727} Si8 46 1
7 {} {0.579852681738 0.37513638954 0.435741306363} N4 47 1
14 {} {0.558987802387 0.324063394987 0.345852364034} Si9 48 1
14 {} {0.555856035101 0.367373879006 0.542754303262} Si10 49 1
7 {} {0.591508897413 0.385825400714 0.6274756655} N5 50 1
7 {} {0.593608641757 0.260373687902 0.307424048827} N6 51 1
1 {} {0.646753059678 0.6490726234 0.539867922567} H22 52 1
1 {} {0.69238708218 0.644752095468 0.46954263577} H23 53 1
1 {} {0.595719829033 0.622822417404 0.300199856993} H24 54 1
1 {} {0.577434411717 0.605016077906 0.593871560987} H25 55 1
1 {} {0.561317823542 0.527719718178 0.54117732584} H26 56 1
1 {} {0.537215036088 0.602435937824 0.497694372806} H27 57 1
1 {} {0.583478048442 0.826678261089 0.436886530666} H28 58 1
1 {} {0.586140069829 0.783288847368 0.539279526096} H29 59 1
1 {} {0.552894718095 0.752573869158 0.450742832688} H30 60 1
1 {} {0.63399808589 0.755125215507 0.269298527637} H31 61 1
1 {} {0.680691638515 0.812085337697 0.485694374807} H32 62 1
1 {} {0.635714404603 0.416328601838 0.319271160778} H33 63 1
1 {} {0.665530798482 0.397687256886 0.470805861533} H34 64 1
1 {} {0.51759117765 0.290699317769 0.379153364745} H35 65 1
1 {} {0.550828420521 0.365974462005 0.267722913575} H36 66 1
1 {} {0.519025420407 0.418144947517 0.557578737696} H37 67 1
1 {} {0.537332565037 0.298592455246 0.552655668161} H38 68 1
1 {} {0.596056489546 0.435072997103 0.644858157476} H39 69 1
1 {} {0.619412705004 0.358768982192 0.643712697586} H40 70 1
1 {} {0.617948784012 0.271548801122 0.262591878518} H41 71 1
1 {} {0.602688786067 0.221171841975 0.346904790126} 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