iterations/neb0_image01_iter52.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_image01
@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 {} {0.202619814511 0.529266427651 0.305269730852} C1 1 1
14 {} {0.256444628436 0.491867121322 0.263535150702} Si1 2 1
14 {} {0.155880694048 0.537574470432 0.224565339009} Si2 3 1
8 {} {0.268836007458 0.524359015971 0.165269615031} O1 4 1
8 {} {0.296706051938 0.511942188086 0.333985295778} O2 5 1
6 {} {0.254355860718 0.39866183838 0.257006095043} C2 6 1
6 {} {0.124178729432 0.458040835367 0.206968330889} C3 7 1
8 {} {0.180193527352 0.563161154238 0.129994153411} O3 8 1
8 {} {0.120727863014 0.598560301379 0.2525580965} O4 9 1
14 {} {0.348021040842 0.541388321431 0.339818160559} Si3 10 1
7 {} {0.382858143641 0.478766684096 0.381848330501} N1 11 1
14 {} {0.43727861101 0.476812197487 0.340933515371} Si4 12 1
14 {} {0.362376455854 0.424267639905 0.464275668692} Si5 13 1
7 {} {0.332953350047 0.461747272985 0.54965600214} N2 14 1
7 {} {0.45940939142 0.556350072054 0.347374770985} N3 15 1
1 {} {0.190901256393 0.500823306605 0.363828224982} H1 16 1
1 {} {0.210535546337 0.580164807694 0.329183238188} H2 17 1
1 {} {0.243532358368 0.545432870991 0.134846517552} H3 18 1
1 {} {0.249156979012 0.37556660935 0.322738805366} H4 19 1
1 {} {0.2860546242 0.379546867632 0.230309388911} H5 20 1
1 {} {0.22755909127 0.381819498325 0.21223461667} H6 21 1
1 {} {0.0977116984637 0.464502964936 0.156880888393} H7 22 1
1 {} {0.108542978016 0.44055137276 0.269159784172} H8 23 1
1 {} {0.146398945199 0.417998760362 0.183389817877} H9 24 1
1 {} {0.161662810906 0.586775756589 0.0872664547312} H10 25 1
1 {} {0.0921615495872 0.585938365208 0.27796814243} H11 26 1
1 {} {0.36449363774 0.561631427341 0.250292456375} H12 27 1
1 {} {0.346643126151 0.600069307325 0.40083384049} H13 28 1
1 {} {0.461007584486 0.424024908321 0.392992852447} H14 29 1
1 {} {0.439157304552 0.459559025835 0.244202443947} H15 30 1
1 {} {0.330974806501 0.375166982766 0.423643267204} H16 31 1
1 {} {0.401878005274 0.389885902437 0.503391211657} H17 32 1
1 {} {0.301368715603 0.478101417051 0.538297420925} H18 33 1
1 {} {0.348801874784 0.492612433063 0.593452892836} H19 34 1
1 {} {0.482149093861 0.571465513818 0.300991991942} H20 35 1
1 {} {0.465319130667 0.578793394471 0.406829844744} H21 36 1
6 {} {0.657708131982 0.637128568564 0.5070516427} C4 37 1
14 {} {0.618237306557 0.572957869478 0.459619416577} Si6 38 1
14 {} {0.655346581529 0.723571643996 0.461845663889} Si7 39 1
8 {} {0.616049595797 0.580992358929 0.349876348164} O5 40 1
8 {} {0.638381178128 0.498415715553 0.484088361319} O6 41 1
6 {} {0.561019152394 0.578826496876 0.508655741692} C5 42 1
6 {} {0.60768309447 0.773999611545 0.506554976313} C6 43 1
8 {} {0.652066385887 0.71230973984 0.35137814947} O7 44 1
8 {} {0.702726418226 0.765703946219 0.477482518581} O8 45 1
14 {} {0.648631641825 0.420392898642 0.456051506064} Si8 46 1
7 {} {0.603192630865 0.368293895703 0.473734044761} N4 47 1
14 {} {0.583545652182 0.319171986945 0.385183305994} Si9 48 1
14 {} {0.578477873243 0.36433750197 0.580084778187} Si10 49 1
7 {} {0.613525057339 0.383342237344 0.66738349282} N5 50 1
7 {} {0.618380484947 0.256399319714 0.347589494266} N6 51 1
1 {} {0.653774605949 0.638557294329 0.580151214239} H22 52 1
1 {} {0.691809237086 0.618623586698 0.494205306151} H23 53 1
1 {} {0.628250031258 0.623262522403 0.327673618571} H24 54 1
1 {} {0.560823804229 0.56924107604 0.58089977806} H25 55 1
1 {} {0.538962742691 0.541762619358 0.477049749679} H26 56 1
1 {} {0.546410304708 0.628623611428 0.497418348613} H27 57 1
1 {} {0.606870308847 0.824524776949 0.477389256776} H28 58 1
1 {} {0.609905107269 0.779490823708 0.579554142874} H29 59 1
1 {} {0.575504946968 0.749937426445 0.491899155687} H30 60 1
1 {} {0.659438486813 0.74999322629 0.313436611155} H31 61 1
1 {} {0.703144112428 0.800140629046 0.522875559996} H32 62 1
1 {} {0.660113323092 0.415303258176 0.3592088557} H33 63 1
1 {} {0.68783277277 0.399704739862 0.510865983391} H34 64 1
1 {} {0.541705256824 0.287373861406 0.418006649886} H35 65 1
1 {} {0.575399553182 0.361893760777 0.305502840134} H36 66 1
1 {} {0.540976540941 0.41321171051 0.586562206385} H37 67 1
1 {} {0.561640082891 0.294628575733 0.591566167891} H38 68 1
1 {} {0.620069754832 0.432166413048 0.68151785477} H39 69 1
1 {} {0.640674507404 0.354547578874 0.680437924712} H40 70 1
1 {} {0.642796605523 0.267207242038 0.302970413448} H41 71 1
1 {} {0.627753304572 0.218067507696 0.38824475148} 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