iterations/neb0_image03_iter15.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 {} {0.352972700744 0.550243224612 0.422169926596} C1 1 1
14 {} {0.333903175245 0.517226757963 0.533234297354} Si1 2 1
14 {} {0.408174750842 0.592453068141 0.41794160531} Si2 3 1
8 {} {0.337179319463 0.577524547748 0.608493417496} O1 4 1
8 {} {0.281025319877 0.495320743722 0.525244852126} O2 5 1
6 {} {0.365556305358 0.441265310497 0.568641339741} C2 6 1
6 {} {0.457236976489 0.534868473685 0.411684283363} C3 7 1
8 {} {0.409820944133 0.636745111656 0.513119178849} O3 8 1
8 {} {0.408502646451 0.643393976239 0.330183782862} O4 9 1
14 {} {0.22865266374 0.500869902087 0.55589717717} Si3 10 1
7 {} {0.209038617303 0.422143888184 0.587313837659} N1 11 1
14 {} {0.172983727844 0.417843650272 0.679120324234} Si4 12 1
14 {} {0.224607053523 0.352145872086 0.523338094529} Si5 13 1
7 {} {0.225830795505 0.364611544943 0.409773301541} N2 14 1
7 {} {0.125474785556 0.466186990746 0.672020432776} N3 15 1
1 {} {0.352520513713 0.509810586174 0.372134609259} H1 16 1
1 {} {0.328012827213 0.587372285177 0.400169547112} H2 17 1
1 {} {0.360942333784 0.609657860249 0.5954205382} H3 18 1
1 {} {0.362225545991 0.4002721865 0.520138660718} H4 19 1
1 {} {0.35288530666 0.42320000456 0.633146769149} H5 20 1
1 {} {0.401269211543 0.452244731428 0.576905318023} H6 21 1
1 {} {0.48903666883 0.562448234085 0.410965993809} H7 22 1
1 {} {0.455813750043 0.504234966214 0.350762725656} H8 23 1
1 {} {0.458176754398 0.500712712673 0.469116088967} H9 24 1
1 {} {0.43503486995 0.666129745145 0.523363992486} H10 25 1
1 {} {0.436853208172 0.652086291955 0.301409983953} H11 26 1
1 {} {0.222898523703 0.546521614822 0.633887609334} H12 27 1
1 {} {0.203165840006 0.527427769742 0.478181594328} H13 28 1
1 {} {0.160110778617 0.346132902301 0.687319348681} H14 29 1
1 {} {0.196027549795 0.44216199486 0.761032618312} H15 30 1
1 {} {0.270525209061 0.330452911955 0.548247299307} H16 31 1
1 {} {0.191483294496 0.298728641041 0.543664656007} H17 32 1
1 {} {0.252284219192 0.388521980103 0.3818043411} H18 33 1
1 {} {0.197345962108 0.375205665103 0.375748464692} H19 34 1
1 {} {0.125292197758 0.513780118783 0.695762402109} H20 35 1
1 {} {0.102804148567 0.460194381951 0.622231922663} H21 36 1
6 {} {0.589011910823 0.332408760791 0.309711470984} C4 37 1
14 {} {0.584246981064 0.365903140509 0.426737962863} Si6 38 1
14 {} {0.573044751405 0.243330355807 0.291748218555} Si7 39 1
8 {} {0.612914287736 0.316900830731 0.494739034289} O5 40 1
8 {} {0.606870306989 0.441019508308 0.431691998121} O6 41 1
6 {} {0.525009410206 0.374579722578 0.463339991739} C5 42 1
6 {} {0.51216022768 0.232706480931 0.268170579315} C6 43 1
8 {} {0.588240763488 0.204698625782 0.386051206096} O7 44 1
8 {} {0.602737407671 0.206271957603 0.21190256658} O8 45 1
14 {} {0.650608227769 0.485776238019 0.460363010291} Si8 46 1
7 {} {0.635088974766 0.566847446939 0.487420173736} N4 47 1
14 {} {0.641537575929 0.594543454503 0.597753750922} Si9 48 1
14 {} {0.61116850259 0.620562184716 0.408387387986} Si10 49 1
7 {} {0.622307854403 0.601301392444 0.298544041769} N5 50 1
7 {} {0.694292221638 0.614328548981 0.634137997842} N6 51 1
1 {} {0.569598042472 0.364174593618 0.263762095463} H22 52 1
1 {} {0.624335944029 0.337552665564 0.290125798885} H23 53 1
1 {} {0.61131510143 0.269754900277 0.477213431455} H24 54 1
1 {} {0.505930994087 0.407541270683 0.418738569914} H25 55 1
1 {} {0.523755879518 0.396122892999 0.530811631541} H26 56 1
1 {} {0.508192635675 0.325696026916 0.465690193407} H27 57 1
1 {} {0.502849215126 0.179589816121 0.263539289394} H28 58 1
1 {} {0.50290030936 0.256863588979 0.20480936533} H29 59 1
1 {} {0.491747352559 0.255593477655 0.320933055077} H30 60 1
1 {} {0.591044296889 0.156365201661 0.383797895202} H31 61 1
1 {} {0.589563849176 0.202317398966 0.153121214275} H32 62 1
1 {} {0.672632964137 0.457062592555 0.541031903499} H33 63 1
1 {} {0.68232289316 0.485438327737 0.383697530204} H34 64 1
1 {} {0.614065154734 0.656648630245 0.60440213919} H35 65 1
1 {} {0.625218863271 0.541589361998 0.659463311602} H36 66 1
1 {} {0.56141827676 0.619771991158 0.41605081401} H37 67 1
1 {} {0.628173236997 0.689401507754 0.426452132433} H38 68 1
1 {} {0.605923326752 0.56289271645 0.268773290366} H39 69 1
1 {} {0.653835825143 0.604834105533 0.274542083174} H40 70 1
1 {} {0.715764753339 0.577113991847 0.651961942665} H41 71 1
1 {} {0.711335151261 0.653481987361 0.606878866025} 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