iterations/neb0_image05_iter8.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_image05
@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 {} {0.356647511413 0.540580788825 0.422731747585} C1 1 1
14 {} {0.337608589911 0.507569380101 0.533748056187} Si1 2 1
14 {} {0.411761490698 0.582991620191 0.41842577779} Si2 3 1
8 {} {0.340857665552 0.56782415826 0.608998831767} O1 4 1
8 {} {0.284614974857 0.485613367875 0.52582134919} O2 5 1
6 {} {0.369252264629 0.431606451615 0.569160256682} C2 6 1
6 {} {0.460692318615 0.525665625391 0.412136303744} C3 7 1
8 {} {0.413501309267 0.627078657372 0.513648041732} O3 8 1
8 {} {0.412170073967 0.633684013479 0.330624930475} O4 9 1
14 {} {0.232338730718 0.491209325404 0.556400312947} Si3 10 1
7 {} {0.212721973009 0.412457942491 0.58786953839} N1 11 1
14 {} {0.176686475033 0.408146976932 0.67974331893} Si4 12 1
14 {} {0.228324614934 0.34245298715 0.523874896485} Si5 13 1
7 {} {0.229521769741 0.3548924816 0.410303409035} N2 14 1
7 {} {0.129162774339 0.456482180203 0.672541108381} N3 15 1
1 {} {0.356206411621 0.500151711779 0.372678877693} H1 16 1
1 {} {0.331714173981 0.577714916405 0.400707816196} H2 17 1
1 {} {0.364648065063 0.59999789232 0.595952200452} H3 18 1
1 {} {0.365925049485 0.390603621319 0.520666932157} H4 19 1
1 {} {0.356578679203 0.413541022335 0.633657190526} H5 20 1
1 {} {0.404970713021 0.442577415493 0.577440005718} H6 21 1
1 {} {0.492685692059 0.552783027951 0.411540940853} H7 22 1
1 {} {0.459415720074 0.494736641963 0.351404664884} H8 23 1
1 {} {0.4616841218 0.491518297419 0.469498652881} H9 24 1
1 {} {0.438731018124 0.65643491266 0.52387311416} H10 25 1
1 {} {0.440555512474 0.64242689821 0.301986324082} H11 26 1
1 {} {0.226581519689 0.536848719801 0.634422866318} H12 27 1
1 {} {0.206841160615 0.517760731563 0.47869419707} H13 28 1
1 {} {0.163798816012 0.336435266653 0.687858541208} H14 29 1
1 {} {0.199726775016 0.432485041275 0.761610512182} H15 30 1
1 {} {0.274235846597 0.320778939147 0.548809189126} H16 31 1
1 {} {0.195188051481 0.289060978027 0.544204415819} H17 32 1
1 {} {0.255973570833 0.378841763433 0.382360401902} H18 33 1
1 {} {0.201051477456 0.365515646918 0.376303387066} H19 34 1
1 {} {0.128985681993 0.504085450634 0.696308918729} H20 35 1
1 {} {0.106502425429 0.450512708275 0.622767289662} H21 36 1
6 {} {0.585309602507 0.342100049101 0.309200365821} C4 37 1
14 {} {0.580570343407 0.375567526885 0.42622676075} Si6 38 1
14 {} {0.569359342948 0.253043205506 0.291250705943} Si7 39 1
8 {} {0.609232048424 0.326546683225 0.494190863649} O5 40 1
8 {} {0.603143769503 0.450657507704 0.431123158974} O6 41 1
6 {} {0.521520166437 0.383841311848 0.462931922088} C5 42 1
6 {} {0.508464756618 0.242384689372 0.267634408733} C6 43 1
8 {} {0.584653280324 0.214365364595 0.385513923366} O7 44 1
8 {} {0.599085255074 0.215993764938 0.211365600424} O8 45 1
14 {} {0.646926501952 0.495524158228 0.459770950359} Si8 46 1
7 {} {0.631383260612 0.576533965365 0.486855121141} N4 47 1
14 {} {0.637869683741 0.604219409616 0.597186000057} Si9 48 1
14 {} {0.607519940291 0.630199227625 0.407847459879} Si10 49 1
7 {} {0.618507710813 0.6111506717 0.298145014536} N5 50 1
7 {} {0.690799198894 0.624025548848 0.633505382734} N6 51 1
1 {} {0.565895566238 0.373846124682 0.26320317822} H22 52 1
1 {} {0.620639154686 0.347219689017 0.289580806138} H23 53 1
1 {} {0.607616513098 0.279445290274 0.476691177049} H24 54 1
1 {} {0.502555080581 0.416590924712 0.418301030226} H25 55 1
1 {} {0.52008881353 0.405732270068 0.530120055932} H26 56 1
1 {} {0.504531097565 0.335221022555 0.465215579812} H27 57 1
1 {} {0.499141610139 0.189282087356 0.262992086043} H28 58 1
1 {} {0.499216536001 0.26654050531 0.204264765119} H29 59 1
1 {} {0.488043483739 0.265275325166 0.320382187417} H30 60 1
1 {} {0.587329353564 0.166027221024 0.3832731432} H31 61 1
1 {} {0.585879679707 0.211984361717 0.152657947627} H32 62 1
1 {} {0.66892888334 0.466732541352 0.540488148038} H33 63 1
1 {} {0.678627677449 0.495114927947 0.38317122575} H34 64 1
1 {} {0.610366906114 0.666345813797 0.603919566208} H35 65 1
1 {} {0.621518965503 0.55124863428 0.659027872449} H36 66 1
1 {} {0.557741718234 0.629397033205 0.415502890591} H37 67 1
1 {} {0.624457975823 0.699074114729 0.425964190623} H38 68 1
1 {} {0.602214245713 0.572404231282 0.268142146304} H39 69 1
1 {} {0.650286347763 0.614519338 0.273881066666} H40 70 1
1 {} {0.711985481736 0.58690896229 0.651364932605} H41 71 1
1 {} {0.707558993617 0.662995253167 0.606420348924} 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