./iterations/neb0_image08_iter20.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 {} {0.221162617276 0.525757405545 0.335823741286} C1 1 1
14 {} {0.27509262793 0.488815589989 0.294101418098} Si1 2 1
14 {} {0.174505976267 0.53422311759 0.254860773372} Si2 3 1
8 {} {0.287630495569 0.52175711083 0.196140406305} O1 4 1
8 {} {0.314893563095 0.509222450429 0.364966700696} O2 5 1
6 {} {0.273115053047 0.395572233742 0.287024692824} C2 6 1
6 {} {0.142907138955 0.454543063711 0.237093455555} C3 7 1
8 {} {0.19897858852 0.560267459229 0.160586428892} O3 8 1
8 {} {0.13909420845 0.595282544183 0.281848589401} O4 9 1
14 {} {0.366369580612 0.538286812097 0.369719769799} Si3 10 1
7 {} {0.400004640248 0.474322300039 0.412258211308} N1 11 1
14 {} {0.454023698893 0.472647538738 0.367478460681} Si4 12 1
14 {} {0.380647835809 0.420383715136 0.494948073272} Si5 13 1
7 {} {0.35166290203 0.458605377088 0.580346771675} N2 14 1
7 {} {0.470109427381 0.555094506728 0.364863720454} N3 15 1
1 {} {0.209532386874 0.497151660624 0.394313432591} H1 16 1
1 {} {0.229016002711 0.576617724799 0.359983010485} H2 17 1
1 {} {0.262155054474 0.541981242601 0.165431268289} H3 18 1
1 {} {0.267944585309 0.372567346667 0.352847315194} H4 19 1
1 {} {0.30482993676 0.376512315136 0.260261740057} H5 20 1
1 {} {0.246332062773 0.378513692321 0.242311472982} H6 21 1
1 {} {0.116393328526 0.460762801972 0.187044733372} H7 22 1
1 {} {0.127364391031 0.436828226084 0.299294898097} H8 23 1
1 {} {0.165294106206 0.414716776865 0.213495694887} H9 24 1
1 {} {0.180421162757 0.583202273564 0.11735511607} H10 25 1
1 {} {0.11071531022 0.582942603541 0.307896963382} H11 26 1
1 {} {0.382779331371 0.557888432975 0.28016439602} H12 27 1
1 {} {0.36546540815 0.59675590271 0.431168684649} H13 28 1
1 {} {0.479643628693 0.422776090056 0.422167359327} H14 29 1
1 {} {0.457565928557 0.453691626931 0.270673035527} H15 30 1
1 {} {0.349434266058 0.371666692399 0.454365092959} H16 31 1
1 {} {0.420387637291 0.386700476505 0.533608377439} H17 32 1
1 {} {0.320017941984 0.475225999034 0.568897800763} H18 33 1
1 {} {0.36777939619 0.489212582822 0.624159714997} H19 34 1
1 {} {0.497935083767 0.566762082262 0.329514651591} H20 35 1
1 {} {0.473507885881 0.576661239452 0.42603942931} H21 36 1
6 {} {0.64062500319 0.640970239951 0.4768644522} C4 37 1
14 {} {0.602372840171 0.577317714342 0.430275660749} Si6 38 1
14 {} {0.636834373315 0.726959293999 0.431748482493} Si7 39 1
8 {} {0.596529556679 0.584954665763 0.321294059636} O5 40 1
8 {} {0.6196571673 0.501107314515 0.452992789853} O6 41 1
6 {} {0.546898577911 0.584544545857 0.486447682589} C5 42 1
6 {} {0.589144936903 0.777093834063 0.476665082603} C6 43 1
8 {} {0.632491051602 0.715834217688 0.321473369314} O7 44 1
8 {} {0.684375052061 0.768261782502 0.447527317314} O8 45 1
14 {} {0.630006541483 0.423311687369 0.425300371062} Si8 46 1
7 {} {0.584472410906 0.371285346262 0.443192388302} N4 47 1
14 {} {0.564938685739 0.322296469615 0.354947626432} Si9 48 1
14 {} {0.559975105737 0.367962541459 0.550409288685} Si10 49 1
7 {} {0.595331192783 0.386848575546 0.636615574585} N5 50 1
7 {} {0.599866281502 0.259306107509 0.317292099042} N6 51 1
1 {} {0.634967841333 0.641457269899 0.549441706552} H22 52 1
1 {} {0.674274434231 0.621846670325 0.464499394851} H23 53 1
1 {} {0.609207828194 0.626403242172 0.297802988545} H24 54 1
1 {} {0.545149429833 0.574237899277 0.558433203715} H25 55 1
1 {} {0.530492535605 0.542071880181 0.454857568445} H26 56 1
1 {} {0.529792147608 0.631038633577 0.469280480099} H27 57 1
1 {} {0.588368043493 0.827562542332 0.447269375798} H28 58 1
1 {} {0.591164615255 0.782697324549 0.549602682174} H29 59 1
1 {} {0.557045807971 0.753065212044 0.461516888093} H30 60 1
1 {} {0.640390446754 0.753279636659 0.283510376607} H31 61 1
1 {} {0.684666806751 0.803221838001 0.49227736491} H32 62 1
1 {} {0.641386270715 0.418594910974 0.328644631582} H33 63 1
1 {} {0.669106672549 0.403314377707 0.480202149476} H34 64 1
1 {} {0.523282397196 0.290236339616 0.387859221349} H35 65 1
1 {} {0.556830132435 0.364974400712 0.275708163141} H36 66 1
1 {} {0.522809707474 0.4175574697 0.557159046744} H37 67 1
1 {} {0.542637883556 0.298612231334 0.561694487405} H38 68 1
1 {} {0.601582185462 0.435181321948 0.651838026962} H39 69 1
1 {} {0.622051656143 0.357863981268 0.650070221421} H40 70 1
1 {} {0.624683647836 0.270621005362 0.273170756162} H41 71 1
1 {} {0.609555397591 0.221491411508 0.358867740943} 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