iterations/neb0_image06_iter51.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 {} {0.216653320245 0.526582297029 0.328167458494} C1 1 1
14 {} {0.270478300242 0.489403002589 0.286612213266} Si1 2 1
14 {} {0.170040075215 0.534985000136 0.247555145695} Si2 3 1
8 {} {0.282976172813 0.520811969598 0.187605781388} O1 4 1
8 {} {0.309596375048 0.511439101181 0.357983624996} O2 5 1
6 {} {0.268834466056 0.396062703935 0.280528846752} C2 6 1
6 {} {0.138569404259 0.45529578136 0.229695152448} C3 7 1
8 {} {0.194576664027 0.561841574196 0.153962403023} O3 8 1
8 {} {0.134566221972 0.59541256901 0.275732636261} O4 9 1
14 {} {0.361434706554 0.539162564945 0.362395249619} Si3 10 1
7 {} {0.394606299221 0.474049289624 0.402514627505} N1 11 1
14 {} {0.446637947269 0.472205320443 0.351583216355} Si4 12 1
14 {} {0.376006706856 0.421107324346 0.487818387444} Si5 13 1
7 {} {0.347015351861 0.459115114284 0.573769004772} N2 14 1
7 {} {0.458411419215 0.558179676706 0.341466200588} N3 15 1
1 {} {0.205255362699 0.498093080445 0.386932322283} H1 16 1
1 {} {0.224861413414 0.57738208643 0.352096097983} H2 17 1
1 {} {0.257866494058 0.542739950795 0.157758768505} H3 18 1
1 {} {0.263563946256 0.372925625564 0.346181192479} H4 19 1
1 {} {0.300512925307 0.376947927732 0.253719909725} H5 20 1
1 {} {0.242044193785 0.379376722223 0.235652289522} H6 21 1
1 {} {0.112010961766 0.461741485052 0.179844449315} H7 22 1
1 {} {0.122951465822 0.437971661392 0.292001549882} H8 23 1
1 {} {0.160661799037 0.415061468278 0.206288237068} H9 24 1
1 {} {0.175836238396 0.584270763651 0.110439841469} H10 25 1
1 {} {0.106161388374 0.582592843455 0.301659083172} H11 26 1
1 {} {0.377664876418 0.558780812299 0.272890459508} H12 27 1
1 {} {0.361293230123 0.597586697024 0.424539358543} H13 28 1
1 {} {0.475256147394 0.42901227875 0.410327453351} H14 29 1
1 {} {0.450508779171 0.44606919914 0.259118571316} H15 30 1
1 {} {0.344408548087 0.370984795991 0.448626831989} H16 31 1
1 {} {0.415971782986 0.387503670726 0.52665811489} H17 32 1
1 {} {0.315569839729 0.476097448182 0.562183961478} H18 33 1
1 {} {0.36287795274 0.49031645893 0.617148465831} H19 34 1
1 {} {0.489749378433 0.564789325477 0.317230386999} H20 35 1
1 {} {0.455610815891 0.581396830698 0.40386195007} H21 36 1
6 {} {0.648721115945 0.640806463856 0.484119492235} C4 37 1
14 {} {0.608788312238 0.577212510278 0.44170349874} Si6 38 1
14 {} {0.642104629805 0.726668945675 0.438234972022} Si7 39 1
8 {} {0.598846157244 0.585478290708 0.33436811179} O5 40 1
8 {} {0.626909910849 0.500824049797 0.460216951477} O6 41 1
6 {} {0.555959787969 0.582639105524 0.503941605071} C5 42 1
6 {} {0.593578334233 0.776111489634 0.483200080503} C6 43 1
8 {} {0.637984749669 0.714923860485 0.328040896377} O7 44 1
8 {} {0.68909674318 0.770052058339 0.453734650445} O8 45 1
14 {} {0.634943240176 0.422371618421 0.433065569806} Si8 46 1
7 {} {0.588839254775 0.370559023681 0.44991859279} N4 47 1
14 {} {0.569444016565 0.321658398547 0.362429175351} Si9 48 1
14 {} {0.564375373871 0.36712340423 0.558227630044} Si10 49 1
7 {} {0.60022378087 0.386192101324 0.643932024388} N5 50 1
7 {} {0.603884906861 0.25869379647 0.323965873282} N6 51 1
1 {} {0.641467385394 0.641395841845 0.556293812896} H22 52 1
1 {} {0.683483280905 0.624849279361 0.473399794292} H23 53 1
1 {} {0.612298247843 0.624569957016 0.306009328212} H24 54 1
1 {} {0.557072208283 0.579981042043 0.577388450537} H25 55 1
1 {} {0.5414743863 0.536454523296 0.477328927146} H26 56 1
1 {} {0.536676122733 0.626184672736 0.483223736482} H27 57 1
1 {} {0.592722796303 0.826749621554 0.453941216484} H28 58 1
1 {} {0.595705418508 0.781959609304 0.556224774991} H29 59 1
1 {} {0.561239474002 0.752438519051 0.468498918425} H30 60 1
1 {} {0.644842397797 0.752436870511 0.289514556895} H31 61 1
1 {} {0.68902272649 0.803697917841 0.500003189977} H32 62 1
1 {} {0.645713381912 0.417446507983 0.335364013086} H33 63 1
1 {} {0.67397474136 0.401782862185 0.487435567089} H34 64 1
1 {} {0.527575870616 0.289379318154 0.395216984611} H35 65 1
1 {} {0.561233217964 0.364455872954 0.282732068965} H36 66 1
1 {} {0.527033282132 0.416390548495 0.565720592665} H37 67 1
1 {} {0.547038724021 0.297469473772 0.56892236857} H38 68 1
1 {} {0.605633543645 0.434018437903 0.659254559243} H39 69 1
1 {} {0.626412388426 0.357299779092 0.657465634966} H40 70 1
1 {} {0.628742749103 0.269628458932 0.279616157127} H41 71 1
1 {} {0.613574279279 0.220104367361 0.364604872027} 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