iterations/neb0_image02_iter66.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_image02
@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 {} {0.20545655471 0.528990609873 0.309424191425} C1 1 1
14 {} {0.259114254072 0.491291083524 0.268042431563} Si1 2 1
14 {} {0.15841424672 0.537083442285 0.229123436848} Si2 3 1
8 {} {0.271639347629 0.522823197901 0.169306890761} O1 4 1
8 {} {0.29945856778 0.512156006737 0.33859042797} O2 5 1
6 {} {0.256954400972 0.398194129934 0.262037039101} C2 6 1
6 {} {0.12670528459 0.457485515089 0.211528246129} C3 7 1
8 {} {0.182378783721 0.562823447922 0.134228078958} O3 8 1
8 {} {0.12323634797 0.598039836212 0.257734718431} O4 9 1
14 {} {0.350678350196 0.541219632823 0.344747166031} Si3 10 1
7 {} {0.385596489314 0.478438232309 0.386417080483} N1 11 1
14 {} {0.439658367847 0.475811493587 0.343925087511} Si4 12 1
14 {} {0.365368823456 0.4238529866 0.468999343101} Si5 13 1
7 {} {0.335733073208 0.461122088327 0.554086258016} N2 14 1
7 {} {0.461852624992 0.555419105299 0.349132598667} N3 15 1
1 {} {0.193769967073 0.500906549922 0.368307156603} H1 16 1
1 {} {0.213292461053 0.579984176781 0.333002505273} H2 17 1
1 {} {0.246502330247 0.544398679218 0.139131634975} H3 18 1
1 {} {0.251511027552 0.374872413939 0.327540178129} H4 19 1
1 {} {0.288589039237 0.378965497024 0.235327580437} H5 20 1
1 {} {0.230200313713 0.381633930538 0.21690700154} H6 21 1
1 {} {0.100390378662 0.464115986095 0.161093750822} H7 22 1
1 {} {0.110854802149 0.43987761411 0.273453117496} H8 23 1
1 {} {0.148974358261 0.417489825386 0.188003674058} H9 24 1
1 {} {0.163706994553 0.58638529091 0.0918191546093} H10 25 1
1 {} {0.0947773934691 0.585257725893 0.283047697894} H11 26 1
1 {} {0.367407925825 0.561736983579 0.255239718959} H12 27 1
1 {} {0.349350959302 0.59989435986 0.406116059614} H13 28 1
1 {} {0.463667758084 0.423183743325 0.396178830271} H14 29 1
1 {} {0.44140223148 0.457883256313 0.247333304803} H15 30 1
1 {} {0.334171324849 0.374688960474 0.428043384691} H16 31 1
1 {} {0.404892174235 0.38979320424 0.507947283541} H17 32 1
1 {} {0.304050192742 0.4769724555 0.542021197545} H18 33 1
1 {} {0.351096124649 0.492425061168 0.597791557081} H19 34 1
1 {} {0.485267515802 0.570070909417 0.304264632795} H20 35 1
1 {} {0.466553451827 0.57848378637 0.408900363236} H21 36 1
6 {} {0.655419159038 0.63788521225 0.502581907108} C4 37 1
14 {} {0.61578865926 0.573432594251 0.456366524487} Si6 38 1
14 {} {0.652485657085 0.724391040098 0.457578815567} Si7 39 1
8 {} {0.611734752048 0.582029097788 0.346748170903} O5 40 1
8 {} {0.636021528425 0.499013397197 0.479394717069} O6 41 1
6 {} {0.558903868984 0.579255844066 0.506678909217} C5 42 1
6 {} {0.604919838577 0.774784581194 0.502603527196} C6 43 1
8 {} {0.648124354717 0.713134076786 0.347130786882} O7 44 1
8 {} {0.699906025345 0.766429398559 0.472055561462} O8 45 1
14 {} {0.646328935197 0.421071601897 0.451821090324} Si8 46 1
7 {} {0.600889114936 0.368315581504 0.468528009815} N4 47 1
14 {} {0.581010609358 0.319944213708 0.380505428361} Si9 48 1
14 {} {0.576440000282 0.364610630645 0.576145091799} Si10 49 1
7 {} {0.611198634402 0.384121453568 0.661059969442} N5 50 1
7 {} {0.615193493228 0.256166429435 0.341537100164} N6 51 1
1 {} {0.651626144162 0.639112420291 0.575696500988} H22 52 1
1 {} {0.689584755727 0.619672420987 0.489296679502} H23 53 1
1 {} {0.624892978526 0.623536067686 0.323785188134} H24 54 1
1 {} {0.558789733181 0.570546673378 0.579147622314} H25 55 1
1 {} {0.537480462888 0.541193633088 0.4755269549} H26 56 1
1 {} {0.543974961657 0.628556470229 0.49388972565} H27 57 1
1 {} {0.604199806503 0.82515513439 0.473034227647} H28 58 1
1 {} {0.60712692196 0.780550797392 0.575487915031} H29 59 1
1 {} {0.572776147614 0.750756408429 0.487880790445} H30 60 1
1 {} {0.656584371302 0.750165048583 0.308921124132} H31 61 1
1 {} {0.700456070546 0.800768208718 0.517760713638} H32 62 1
1 {} {0.65764943351 0.415873763881 0.354778200584} H33 63 1
1 {} {0.685428417321 0.400629958309 0.506431753383} H34 64 1
1 {} {0.539172256507 0.288606188917 0.413801291877} H35 65 1
1 {} {0.573081226944 0.363119476902 0.30094429102} H36 66 1
1 {} {0.538372780718 0.41267864777 0.582596646102} H37 67 1
1 {} {0.559616334311 0.294540358808 0.587406276243} H38 68 1
1 {} {0.617174652928 0.432919415689 0.677803622068} H39 69 1
1 {} {0.638453522637 0.355274129277 0.676628075667} H40 70 1
1 {} {0.639843071141 0.267290763317 0.297488453415} H41 71 1
1 {} {0.624355015462 0.218000555012 0.381973905469} 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