iterations/neb0_image01_iter11.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 {} {0.202491437732 0.529204191871 0.305651762435} C1 1 1
14 {} {0.256421521626 0.492207698149 0.263850162333} Si1 2 1
14 {} {0.155809486766 0.537671841677 0.22464596961} Si2 3 1
8 {} {0.269040338366 0.525342058342 0.166065575896} O1 4 1
8 {} {0.296440896131 0.512408943268 0.334757055973} O2 5 1
6 {} {0.254481714113 0.39903019913 0.256819008873} C2 6 1
6 {} {0.124271504605 0.457969497069 0.206922136898} C3 7 1
8 {} {0.18032329189 0.563449136851 0.130362463622} O3 8 1
8 {} {0.120486794456 0.59881275758 0.251620139635} O4 9 1
14 {} {0.347910921562 0.541415532199 0.339867719307} Si3 10 1
7 {} {0.382669362591 0.478517009858 0.381530777919} N1 11 1
14 {} {0.43710093805 0.476920582504 0.34070465098} Si4 12 1
14 {} {0.36228307657 0.424286794347 0.464293919996} Si5 13 1
7 {} {0.33313412546 0.462077207593 0.549707442017} N2 14 1
7 {} {0.459067902127 0.55663186159 0.346915740546} N3 15 1
1 {} {0.190896775171 0.500570077472 0.364122004813} H1 16 1
1 {} {0.210356146597 0.580027553453 0.329820475327} H2 17 1
1 {} {0.243506050433 0.545427595535 0.135280083148} H3 18 1
1 {} {0.249324441532 0.376030779117 0.322643554859} H4 19 1
1 {} {0.286194159733 0.379981119751 0.230064199601} H5 20 1
1 {} {0.227704641405 0.381919636494 0.212145346433} H6 21 1
1 {} {0.0977533036442 0.46416246824 0.156865490559} H7 22 1
1 {} {0.10873750853 0.440224144296 0.269110916774} H8 23 1
1 {} {0.146678935953 0.418165139565 0.183307363393} H9 24 1
1 {} {0.16182610084 0.586599849278 0.0871959704413} H10 25 1
1 {} {0.0920881522533 0.586457103782 0.277668902719} H11 26 1
1 {} {0.364290420132 0.561374734482 0.250043951325} H12 27 1
1 {} {0.346770214215 0.600221861808 0.400928887982} H13 28 1
1 {} {0.461082820752 0.424514627948 0.393251732663} H14 29 1
1 {} {0.439190129391 0.459616072008 0.243930580754} H15 30 1
1 {} {0.330789612986 0.375135929398 0.424060063813} H16 31 1
1 {} {0.401736908281 0.390034479637 0.503617940162} H17 32 1
1 {} {0.30151910791 0.478577122191 0.538801568129} H18 33 1
1 {} {0.349127890221 0.49249336485 0.593725549273} H19 34 1
1 {} {0.481925924382 0.571600945369 0.300894337289} H20 35 1
1 {} {0.4649251939 0.578826220978 0.406783281031} H21 36 1
6 {} {0.657676521439 0.636646803928 0.507016480863} C4 37 1
14 {} {0.618185202943 0.572813732362 0.459120831434} Si6 38 1
14 {} {0.655318774725 0.723277769494 0.462137496573} Si7 39 1
8 {} {0.615952098985 0.581067336368 0.349451103202} O5 40 1
8 {} {0.63792605503 0.498072240011 0.48343328903} O6 41 1
6 {} {0.561076890356 0.578929130638 0.508186570516} C5 42 1
6 {} {0.607745058869 0.77374733309 0.506893496111} C6 43 1
8 {} {0.651099706783 0.712509572451 0.351666510741} O7 44 1
8 {} {0.702901067137 0.764689363178 0.477815415743} O8 45 1
14 {} {0.648519678603 0.420195651928 0.455516105424} Si8 46 1
7 {} {0.603164963833 0.367999592211 0.473616635142} N4 47 1
14 {} {0.583599690051 0.318789617611 0.385112577104} Si9 48 1
14 {} {0.578507032933 0.364671775101 0.580067153143} Si10 49 1
7 {} {0.613691865772 0.383424341621 0.667075562808} N5 50 1
7 {} {0.618645105161 0.256107374581 0.347809077916} N6 51 1
1 {} {0.653564290864 0.638182533227 0.580096401506} H22 52 1
1 {} {0.691749287518 0.617882460809 0.494569681757} H23 53 1
1 {} {0.628220652818 0.623440676206 0.32761957453} H24 54 1
1 {} {0.561223425122 0.568987448939 0.580334478773} H25 55 1
1 {} {0.539001276651 0.54199546018 0.476396095824} H26 56 1
1 {} {0.546645101634 0.628880282401 0.497327466147} H27 57 1
1 {} {0.606985934866 0.824180454182 0.477488468564} H28 58 1
1 {} {0.609799115776 0.779263615417 0.579843904673} H29 59 1
1 {} {0.575679673034 0.749584703851 0.491699979865} H30 60 1
1 {} {0.659068837155 0.749932539406 0.313721447245} H31 61 1
1 {} {0.703289388033 0.799697468442 0.52245696198} H32 62 1
1 {} {0.660047093974 0.415114370012 0.358752045565} H33 63 1
1 {} {0.687702900855 0.399779251267 0.510319549253} H34 64 1
1 {} {0.541838168558 0.28679065141 0.417957223898} H35 65 1
1 {} {0.575449406779 0.361634595361 0.305510609423} H36 66 1
1 {} {0.541290862288 0.414050997324 0.586302860252} H37 67 1
1 {} {0.561305131241 0.295224022116 0.59179798853} H38 68 1
1 {} {0.620284905219 0.432039745187 0.681979979852} H39 69 1
1 {} {0.640728336076 0.35434796844 0.680170998987} H40 70 1
1 {} {0.643251393256 0.26715144162 0.303532905148} H41 71 1
1 {} {0.628185213665 0.21829450029 0.38903447087} 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