iterations/neb0_image06_iter13.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_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 {} {0.358508971612 0.535674093082 0.423017976942} C1 1 1
14 {} {0.339441184208 0.502606975863 0.534026365677} Si1 2 1
14 {} {0.413336074748 0.578666628056 0.418550785558} Si2 3 1
8 {} {0.342787962962 0.562870440092 0.609295062319} O1 4 1
8 {} {0.286608312574 0.480536324167 0.526078065132} O2 5 1
6 {} {0.371133073332 0.426671357732 0.569424521707} C2 6 1
6 {} {0.462231408583 0.521793570709 0.412047402007} C3 7 1
8 {} {0.415342022161 0.622239930029 0.514100373948} O3 8 1
8 {} {0.413888738263 0.62916562605 0.330582266363} O4 9 1
14 {} {0.234216621897 0.48622258483 0.556690306047} Si3 10 1
7 {} {0.214607515216 0.40753175842 0.588148911558} N1 11 1
14 {} {0.178583072395 0.403214382826 0.680012714828} Si4 12 1
14 {} {0.230192731468 0.337529401697 0.524161092031} Si5 13 1
7 {} {0.23142560282 0.349805908344 0.41053206746} N2 14 1
7 {} {0.131053861873 0.451506319095 0.672855955302} N3 15 1
1 {} {0.358099646223 0.495244798851 0.372967974325} H1 16 1
1 {} {0.333572911388 0.572751259421 0.400974997368} H2 17 1
1 {} {0.366529686823 0.595048264681 0.596220120482} H3 18 1
1 {} {0.367804062629 0.385661810181 0.520945909683} H4 19 1
1 {} {0.358468923005 0.408593908922 0.633934313975} H5 20 1
1 {} {0.406848820081 0.437641378461 0.577712386783} H6 21 1
1 {} {0.494429025455 0.5480296327 0.411904111423} H7 22 1
1 {} {0.460964530542 0.490469986015 0.351937998702} H8 23 1
1 {} {0.46284003027 0.48808594668 0.469592300187} H9 24 1
1 {} {0.440623987907 0.651540624505 0.524124087637} H10 25 1
1 {} {0.442432866496 0.637548851895 0.302346814076} H11 26 1
1 {} {0.228485382513 0.531901696433 0.634651541302} H12 27 1
1 {} {0.208751759154 0.512822685401 0.478967561535} H13 28 1
1 {} {0.165707495443 0.331514385503 0.688148061006} H14 29 1
1 {} {0.201628986752 0.427576417116 0.761893829427} H15 30 1
1 {} {0.276117904569 0.315854179458 0.549067998189} H16 31 1
1 {} {0.197067828955 0.284130826577 0.544486383661} H17 32 1
1 {} {0.257838659921 0.373896397916 0.382648599561} H18 33 1
1 {} {0.202940982614 0.360584868862 0.376585967213} H19 34 1
1 {} {0.130876234041 0.499116530103 0.696560573003} H20 35 1
1 {} {0.108393286161 0.445576064555 0.623038362649} H21 36 1
6 {} {0.583436231199 0.347047765775 0.308895197638} C4 37 1
14 {} {0.578990434002 0.380155377585 0.42605129588} Si6 38 1
14 {} {0.567475985304 0.257969435902 0.29093154934} Si7 39 1
8 {} {0.607609718485 0.331384608282 0.494023064591} O5 40 1
8 {} {0.601234427617 0.455584672859 0.430840015285} O6 41 1
6 {} {0.520195100423 0.387603282668 0.463186019241} C5 42 1
6 {} {0.506582902582 0.247329751099 0.267328281335} C6 43 1
8 {} {0.582650366631 0.219286414121 0.385209218587} O7 44 1
8 {} {0.597201808035 0.221039633647 0.211062654354} O8 45 1
14 {} {0.644990147996 0.500340281801 0.459577193419} Si8 46 1
7 {} {0.629458763275 0.581433307752 0.48660570213} N4 47 1
14 {} {0.636065343469 0.60921615079 0.596999236535} Si9 48 1
14 {} {0.605570342889 0.635212446353 0.407741461164} Si10 49 1
7 {} {0.616737150588 0.615825835542 0.297738464766} N5 50 1
7 {} {0.68868670945 0.628988283767 0.633366933663} N6 51 1
1 {} {0.564013161778 0.378796768486 0.262919069068} H22 52 1
1 {} {0.618753027473 0.352171946318 0.289290136984} H23 53 1
1 {} {0.605762854934 0.284298098841 0.476426337497} H24 54 1
1 {} {0.501558474949 0.419857713159 0.417727148031} H25 55 1
1 {} {0.518315071727 0.410428899867 0.529677936493} H26 56 1
1 {} {0.502757401314 0.339372177818 0.465205409373} H27 57 1
1 {} {0.497262630189 0.194210607138 0.262723807858} H28 58 1
1 {} {0.497308536693 0.271467246974 0.203965636565} H29 59 1
1 {} {0.48617696196 0.270185992183 0.320127686224} H30 60 1
1 {} {0.585468511918 0.170945787028 0.382980788548} H31 61 1
1 {} {0.583977659898 0.216925371161 0.152324274488} H32 62 1
1 {} {0.667051245209 0.471671442669 0.54026385269} H33 63 1
1 {} {0.676726172828 0.500064281373 0.382908779946} H34 64 1
1 {} {0.608476337747 0.671239842729 0.603560812098} H35 65 1
1 {} {0.619634795411 0.556216133684 0.658587772776} H36 66 1
1 {} {0.555809924427 0.634367267991 0.415180169369} H37 67 1
1 {} {0.622572967517 0.704075500131 0.425609326101} H38 68 1
1 {} {0.600353634005 0.577479520595 0.267910074153} H39 69 1
1 {} {0.64823487788 0.6194534189 0.273716559911} H40 70 1
1 {} {0.710178007898 0.591726260119 0.651143526044} H41 71 1
1 {} {0.705774124397 0.668128966848 0.606047156013} 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