iterations/neb0_image08_iter40.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 {} {0.274338397941 0.516946116226 0.422605875668} C1 1 1
14 {} {0.321330017092 0.475171782592 0.381344408681} Si1 2 1
14 {} {0.232911770955 0.524732639439 0.343487076121} Si2 3 1
8 {} {0.337415109738 0.483356474065 0.272063367945} O1 4 1
8 {} {0.336299791785 0.537053960863 0.476320837807} O2 5 1
6 {} {0.330011891938 0.381295551248 0.384848799795} C2 6 1
6 {} {0.200515693025 0.445678284708 0.32701094411} C3 7 1
8 {} {0.258558025151 0.56963315906 0.261361803748} O3 8 1
8 {} {0.19654821231 0.572615337538 0.391065405008} O4 9 1
14 {} {0.396731310493 0.528061852179 0.430741229833} Si3 10 1
7 {} {0.365355535117 0.385391361788 0.450817330274} N1 11 1
14 {} {0.313797390415 0.328808190673 0.0297744381077} Si4 12 1
14 {} {0.414689656056 0.389271373751 0.607088581367} Si5 13 1
7 {} {0.395633297263 0.439676825274 0.707807493078} N2 14 1
7 {} {-0.0787651005261 0.701198878117 -0.559817718478} N3 15 1
1 {} {0.26683340041 0.487772433249 0.483292710848} H1 16 1
1 {} {0.291987805839 0.566249420188 0.443417978481} H2 17 1
1 {} {0.319849716005 0.532160712765 0.245759862995} H3 18 1
1 {} {0.322794562509 0.353524723206 0.444721153025} H4 19 1
1 {} {0.360409890627 0.357777276264 0.360172621512} H5 20 1
1 {} {0.303382608737 0.369901818728 0.338736868762} H6 21 1
1 {} {0.174050273703 0.456529253653 0.278784848761} H7 22 1
1 {} {0.18350797248 0.43415764225 0.392153124506} H8 23 1
1 {} {0.218820871574 0.399750720439 0.307520509116} H9 24 1
1 {} {0.231338070389 0.577431117134 0.210745866098} H10 25 1
1 {} {0.165864475308 0.555334410633 0.411445781915} H11 26 1
1 {} {0.399623809153 0.536832860647 0.35040686022} H12 27 1
1 {} {0.431343678652 0.579484011003 0.523527008122} H13 28 1
1 {} {0.524265182299 0.644970493165 0.316075815347} H14 29 1
1 {} {0.439321784746 0.113304422487 0.0939473763014} H15 30 1
1 {} {0.386224530362 0.312610862852 0.585625015884} H16 31 1
1 {} {0.47622041876 0.37706398536 0.617056085175} H17 32 1
1 {} {0.374705919717 0.470120121632 0.671930353992} H18 33 1
1 {} {0.413181462629 0.483325483525 0.7229383673} H19 34 1
1 {} {0.274781865394 0.477075819859 0.178708570052} H20 35 1
1 {} {-0.392953461035 0.741565482391 -0.501628672203} H21 36 1
6 {} {0.767893002303 0.704665012177 0.390198106168} C4 37 1
14 {} {0.758664539161 0.662600037605 0.538127739375} Si6 38 1
14 {} {0.618636970301 0.765651294532 0.322456481878} Si7 39 1
8 {} {0.466773737471 0.643062364786 0.49773519169} O5 40 1
8 {} {0.651701949039 0.50626698331 0.353203374795} O6 41 1
6 {} {0.863724829858 0.688608959349 1.08406463203} C5 42 1
6 {} {0.53958270844 0.777763096018 0.377921922378} C6 43 1
8 {} {0.594705970307 0.726396356342 0.219859966151} O7 44 1
8 {} {0.648161354578 0.859018563489 0.320175794038} O8 45 1
14 {} {0.590064277012 0.417117272203 0.350594056631} Si8 46 1
7 {} {0.526945697091 0.377189906362 0.338700201092} N4 47 1
14 {} {0.511111549279 0.331610636368 0.280033367825} Si9 48 1
14 {} {0.513123563432 0.369332758433 0.492057315314} Si10 49 1
7 {} {0.55371691916 0.386531475079 0.524283387971} N5 50 1
7 {} {0.535998614458 0.253854851922 0.203566578491} N6 51 1
1 {} {0.642678674347 0.66362316227 0.423630585393} H22 52 1
1 {} {0.81487660276 0.76118374641 0.437625920909} H23 53 1
1 {} {0.497811398105 0.596918748261 0.254956115384} H24 54 1
1 {} {0.810186850751 0.846353330298 1.20630875502} H25 55 1
1 {} {1.20881898834 0.264492387943 1.2242690298} H26 56 1
1 {} {0.632729761841 0.444602887907 0.657403494219} H27 57 1
1 {} {0.533933031839 0.831714902492 0.346666616051} H28 58 1
1 {} {0.536588002234 0.793841264309 0.451353627338} H29 59 1
1 {} {0.50233733554 0.764719961383 0.364258315596} H30 60 1
1 {} {0.579351925553 0.761519777899 0.165205858391} H31 61 1
1 {} {0.634765949623 0.850963179178 0.409691514498} H32 62 1
1 {} {0.584457376118 0.418420042753 0.225128119223} H33 63 1
1 {} {0.626551803567 0.394639405235 0.398031933657} H34 64 1
1 {} {0.466875710058 0.298212098196 0.302628849231} H35 65 1
1 {} {0.497914962168 0.377339905543 0.196983254591} H36 66 1
1 {} {0.483285930679 0.426416754343 0.571859289609} H37 67 1
1 {} {0.484890474782 0.29438210223 0.474847280175} H38 68 1
1 {} {0.541115733356 0.434740174822 0.569695498011} H39 69 1
1 {} {0.582679812929 0.36541173439 0.581377821722} H40 70 1
1 {} {0.559996134106 0.279719762324 0.173075626564} H41 71 1
1 {} {0.544099799601 0.222583078857 0.239973871374} 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