iterations/neb0_image03_iter16.sci output for 43: 3.6A-->1.6A 715(amd-3) Si-CH2H...H2HC-Si two dimer closed (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image03
@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 {} {0.352972260154 0.550244250004 0.422168257363} C1 1 1
14 {} {0.333907557038 0.517230507148 0.533236387051} Si1 2 1
14 {} {0.408174422447 0.592452108034 0.417943030777} Si2 3 1
8 {} {0.33717631917 0.577519376752 0.608493504595} O1 4 1
8 {} {0.281017852585 0.495318726161 0.525246930275} O2 5 1
6 {} {0.365555999928 0.441266001053 0.56864144667} C2 6 1
6 {} {0.457237820855 0.534866623391 0.411684963969} C3 7 1
8 {} {0.409819538 0.636745764671 0.513118385342} O3 8 1
8 {} {0.408500392539 0.643392239071 0.330189083694} O4 9 1
14 {} {0.22865799952 0.500867953646 0.555893530903} Si3 10 1
7 {} {0.209037573039 0.42214583697 0.587314206144} N1 11 1
14 {} {0.17298402326 0.417843130398 0.679122825553} Si4 12 1
14 {} {0.224607552343 0.352147347604 0.523340259697} Si5 13 1
7 {} {0.225828229648 0.364610022186 0.409772058889} N2 14 1
7 {} {0.125474224156 0.466183637559 0.672015089062} N3 15 1
1 {} {0.352520959604 0.509810536809 0.372134941995} H1 16 1
1 {} {0.328012522173 0.587372259237 0.40016983264} H2 17 1
1 {} {0.360945122967 0.609661108609 0.595419129339} H3 18 1
1 {} {0.362225592075 0.400271688064 0.520138435823} H4 19 1
1 {} {0.352885530457 0.423200155256 0.633146529236} H5 20 1
1 {} {0.401268800413 0.452244558188 0.576905453601} H6 21 1
1 {} {0.48903708931 0.562449446776 0.410965156351} H7 22 1
1 {} {0.455813897523 0.504234363776 0.350759736853} H8 23 1
1 {} {0.458176152914 0.500713007021 0.469117017741} H9 24 1
1 {} {0.43503573802 0.666130840526 0.523364377373} H10 25 1
1 {} {0.436855210094 0.652087346295 0.301407283166} H11 26 1
1 {} {0.222898135279 0.546522131483 0.633889123247} H12 27 1
1 {} {0.203165011146 0.527428164004 0.478180328098} H13 28 1
1 {} {0.160110392707 0.346133156436 0.687318908799} H14 29 1
1 {} {0.196027774025 0.442162335034 0.76103259366} H15 30 1
1 {} {0.270526190951 0.33045212846 0.548247413519} H16 31 1
1 {} {0.19148282012 0.298728209688 0.543663859001} H17 32 1
1 {} {0.2522846423 0.388522949222 0.38180283624} H18 33 1
1 {} {0.197347594987 0.375205943761 0.375748696564} H19 34 1
1 {} {0.125291918843 0.513780628371 0.695761674276} H20 35 1
1 {} {0.102805550644 0.460196300346 0.622236426476} H21 36 1
6 {} {0.58901217103 0.332408227331 0.309712015936} C4 37 1
14 {} {0.584247105263 0.36590665817 0.426734273286} Si6 38 1
14 {} {0.57304415109 0.243329367979 0.291748030634} Si7 39 1
8 {} {0.612914566197 0.316894295995 0.494736745246} O5 40 1
8 {} {0.606868219956 0.441015017242 0.431691573154} O6 41 1
6 {} {0.525008495347 0.374579789001 0.463338680812} C5 42 1
6 {} {0.512159346905 0.232706444065 0.268169874482} C6 43 1
8 {} {0.588242598158 0.204696073761 0.386054939885} O7 44 1
8 {} {0.602737129692 0.206271547143 0.211896583201} O8 45 1
14 {} {0.650610681789 0.485779141621 0.460368756023} Si8 46 1
7 {} {0.635087378314 0.56685317747 0.487407568731} N4 47 1
14 {} {0.641521729591 0.594539639379 0.597755992971} Si9 48 1
14 {} {0.611172886654 0.62055735458 0.40835774927} Si10 49 1
7 {} {0.62228920444 0.601315465503 0.298587154583} N5 50 1
7 {} {0.69432695324 0.614340893709 0.634136067623} N6 51 1
1 {} {0.569597952708 0.364175347588 0.263762820808} H22 52 1
1 {} {0.624336306086 0.337552703577 0.290125428152} H23 53 1
1 {} {0.611315634455 0.269759135599 0.477216068619} H24 54 1
1 {} {0.505930427737 0.407542196454 0.418736728925} H25 55 1
1 {} {0.523755915641 0.396122614722 0.530814444316} H26 56 1
1 {} {0.508193048416 0.32569544236 0.46569120984} H27 57 1
1 {} {0.502849381254 0.179589344422 0.263539175511} H28 58 1
1 {} {0.502899625904 0.256864173013 0.204808293053} H29 59 1
1 {} {0.491746925685 0.255594104241 0.320933605182} H30 60 1
1 {} {0.59104398652 0.156367329001 0.383797227972} H31 61 1
1 {} {0.589564931257 0.202318029433 0.15312704729} H32 62 1
1 {} {0.67263237602 0.457061974262 0.541028981613} H33 63 1
1 {} {0.682323419758 0.485437461892 0.383696565052} H34 64 1
1 {} {0.614066205323 0.656649888611 0.604400880079} H35 65 1
1 {} {0.625218602742 0.541586028988 0.659469275061} H36 66 1
1 {} {0.561420554625 0.61977132629 0.416053689443} H37 67 1
1 {} {0.628172440103 0.689398478195 0.426455635387} H38 68 1
1 {} {0.605917552096 0.562880504918 0.268764196818} H39 69 1
1 {} {0.653856342398 0.604836342075 0.274529335634} H40 70 1
1 {} {0.715754369701 0.577129485729 0.651954696541} H41 71 1
1 {} {0.711324938738 0.653460555811 0.606895254407} 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