iterations/neb0_image06_iter19.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_image06
@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 {} {0.215635362635 0.52678378053 0.326837273056} C1 1 1
14 {} {0.269569802447 0.489812079037 0.285129177978} Si1 2 1
14 {} {0.168946321289 0.53519924789 0.245875150795} Si2 3 1
8 {} {0.282108810664 0.522722691577 0.187192643907} O1 4 1
8 {} {0.309519080307 0.510194005925 0.355921163885} O2 5 1
6 {} {0.267616527597 0.396614808017 0.278118526001} C2 6 1
6 {} {0.137369580803 0.455519693916 0.228126138401} C3 7 1
8 {} {0.193458543635 0.56124118566 0.151690781964} O3 8 1
8 {} {0.133573731554 0.596232506084 0.272942884627} O4 9 1
14 {} {0.360988677416 0.539121793991 0.361084362503} Si3 10 1
7 {} {0.395315278391 0.475886528558 0.403073510093} N1 11 1
14 {} {0.449316325894 0.473781329425 0.3604209724} Si4 12 1
14 {} {0.375300716613 0.421779145022 0.48584881234} Si5 13 1
7 {} {0.346192588258 0.459658796692 0.571149850194} N2 14 1
7 {} {0.468850472566 0.555014138185 0.363007564019} N3 15 1
1 {} {0.20402090487 0.498173641473 0.385318450431} H1 16 1
1 {} {0.223494260283 0.577622643642 0.351000297957} H2 17 1
1 {} {0.256643513078 0.543006519043 0.156484774091} H3 18 1
1 {} {0.262442355485 0.373579760423 0.343908466754} H4 19 1
1 {} {0.299320080033 0.377532600151 0.251363769109} H5 20 1
1 {} {0.240827986223 0.379538310829 0.233432417379} H6 21 1
1 {} {0.110855327791 0.461776019078 0.178083099104} H7 22 1
1 {} {0.121842679841 0.437835291472 0.290355572674} H8 23 1
1 {} {0.159781304275 0.415719584619 0.204542276944} H9 24 1
1 {} {0.174918420404 0.584209275827 0.108452957615} H10 25 1
1 {} {0.105184092371 0.583961392064 0.298983351402} H11 26 1
1 {} {0.377382127072 0.558987986056 0.271355062775} H12 27 1
1 {} {0.359917776261 0.597828640129 0.422242173161} H13 28 1
1 {} {0.474190694661 0.422878200934 0.414013611581} H14 29 1
1 {} {0.452237977752 0.456320758519 0.263972294696} H15 30 1
1 {} {0.343939766105 0.37276882202 0.445352240635} H16 31 1
1 {} {0.414865966071 0.387659477153 0.52476297324} H17 32 1
1 {} {0.314582201253 0.476197323773 0.559994552707} H18 33 1
1 {} {0.36222708895 0.490139863176 0.615018359926} H19 34 1
1 {} {0.494438375319 0.568635060603 0.321668674006} H20 35 1
1 {} {0.474297122514 0.576762324625 0.423343938154} H21 36 1
6 {} {0.645013538774 0.639298890297 0.485716559959} C4 37 1
14 {} {0.606072550143 0.575571577623 0.43841459475} Si6 38 1
14 {} {0.64221701106 0.725712490384 0.440811433047} Si7 39 1
8 {} {0.602370943324 0.583680562244 0.328895989906} O5 40 1
8 {} {0.624956537619 0.500396216505 0.462075608966} O6 41 1
6 {} {0.550048665019 0.582290247618 0.490491828497} C5 42 1
6 {} {0.594632273795 0.776145322585 0.485605049415} C6 43 1
8 {} {0.638064660296 0.714825592129 0.33035667395} O7 44 1
8 {} {0.689778002021 0.767124541841 0.456587766844} O8 45 1
14 {} {0.635452404131 0.42250971387 0.43431497996} Si8 46 1
7 {} {0.590048092075 0.370301829798 0.45217664396} N4 47 1
14 {} {0.570529983437 0.321225463821 0.363898539417} Si9 48 1
14 {} {0.565396412022 0.367067437865 0.559135485095} Si10 49 1
7 {} {0.600721002111 0.385875703797 0.645452172319} N5 50 1
7 {} {0.605465912126 0.258366272151 0.326349500104} N6 51 1
1 {} {0.64045050689 0.64054599903 0.55867731736} H22 52 1
1 {} {0.678949478239 0.620495926319 0.473335179996} H23 53 1
1 {} {0.615000074271 0.625667948426 0.306517446298} H24 54 1
1 {} {0.549121607392 0.572086381176 0.562525657925} H25 55 1
1 {} {0.53002730747 0.54307276258 0.458754514675} H26 56 1
1 {} {0.534245315656 0.630910016042 0.476984870702} H27 57 1
1 {} {0.593857829176 0.826587786925 0.456211974189} H28 58 1
1 {} {0.596678871881 0.781685907131 0.5585613554} H29 59 1
1 {} {0.562545168343 0.752057340248 0.470476151655} H30 60 1
1 {} {0.64594450653 0.75231396771 0.292433701053} H31 61 1
1 {} {0.690161629336 0.802160592555 0.501238241511} H32 62 1
1 {} {0.646906772794 0.417589215582 0.337500280109} H33 63 1
1 {} {0.674594493072 0.402320571282 0.489081572409} H34 64 1
1 {} {0.528795333238 0.28926173834 0.396772526014} H35 65 1
1 {} {0.562356856823 0.364015563475 0.28449968623} H36 66 1
1 {} {0.528115698426 0.416586827312 0.565560434622} H37 67 1
1 {} {0.548170302807 0.297590474991 0.570680691576} H38 68 1
1 {} {0.60709870736 0.434226748153 0.660784218219} H39 69 1
1 {} {0.62752257921 0.356854352452 0.658963320721} H40 70 1
1 {} {0.630153622492 0.269598080182 0.282157855902} H41 71 1
1 {} {0.615041379845 0.220587671259 0.36774015561} 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