iterations/neb0_image05_iter19.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 {} {0.35662630356 0.540539497877 0.422732650795} C1 1 1
14 {} {0.337592303974 0.507460292949 0.533792190788} Si1 2 1
14 {} {0.411605951181 0.583269204258 0.418303691501} Si2 3 1
8 {} {0.34089437536 0.567718733594 0.609007340604} O1 4 1
8 {} {0.284689616226 0.48557255476 0.525792109948} O2 5 1
6 {} {0.369284517474 0.43150704061 0.569167224499} C2 6 1
6 {} {0.460628851814 0.526029298657 0.41200616859} C3 7 1
8 {} {0.413453295149 0.627131043481 0.51384124772} O3 8 1
8 {} {0.412020019778 0.634012390731 0.330327652233} O4 9 1
14 {} {0.232325957575 0.491078141071 0.556413590751} Si3 10 1
7 {} {0.212755010805 0.412367637648 0.587888149991} N1 11 1
14 {} {0.176723818174 0.408079261941 0.67975065242} Si4 12 1
14 {} {0.228352460383 0.342386057433 0.523887988435} Si5 13 1
7 {} {0.229538181931 0.354863466022 0.410307857333} N2 14 1
7 {} {0.129213494197 0.456405073214 0.672581809063} N3 15 1
1 {} {0.35627347806 0.500090086195 0.372701953305} H1 16 1
1 {} {0.331639092526 0.57757584381 0.40070388482} H2 17 1
1 {} {0.364684862532 0.599898091079 0.595942322838} H3 18 1
1 {} {0.365958220299 0.390483936509 0.520696852046} H4 19 1
1 {} {0.356622827877 0.413426588784 0.633679214439} H5 20 1
1 {} {0.404996752583 0.442470044917 0.577431751427} H6 21 1
1 {} {0.492619288062 0.553020957081 0.411576636869} H7 22 1
1 {} {0.459191339428 0.495034952066 0.351392504006} H8 23 1
1 {} {0.461251635924 0.492200120949 0.469598448616} H9 24 1
1 {} {0.438762213947 0.656404646379 0.523876766423} H10 25 1
1 {} {0.440581495566 0.642398324802 0.302042866658} H11 26 1
1 {} {0.226606384392 0.536768601029 0.634419121093} H12 27 1
1 {} {0.206854472215 0.517690576005 0.478633913116} H13 28 1
1 {} {0.163853138103 0.336358934255 0.687920331228} H14 29 1
1 {} {0.199789256216 0.432431008596 0.761641142531} H15 30 1
1 {} {0.27428178754 0.32066544515 0.548769922104} H16 31 1
1 {} {0.195223315881 0.288957405825 0.544208656245} H17 32 1
1 {} {0.256010758745 0.378763245466 0.382327097081} H18 33 1
1 {} {0.201068507339 0.365459532814 0.376289440191} H19 34 1
1 {} {0.129034398249 0.504024838923 0.696287769424} H20 35 1
1 {} {0.10655682782 0.450417669689 0.622825758544} H21 36 1
6 {} {0.585308452826 0.342199340215 0.309157997506} C4 37 1
14 {} {0.58078439988 0.375394505199 0.426280969708} Si6 38 1
14 {} {0.569337870605 0.253119710217 0.291232899449} Si7 39 1
8 {} {0.609477988932 0.326515495923 0.494258214416} O5 40 1
8 {} {0.603103165718 0.450777518632 0.431092725219} O6 41 1
6 {} {0.521674817132 0.383286480884 0.463097405368} C5 42 1
6 {} {0.508446033627 0.2424748749 0.267656658385} C6 43 1
8 {} {0.584634076457 0.214483773716 0.385488120844} O7 44 1
8 {} {0.59905316151 0.216113019571 0.211356692869} O8 45 1
14 {} {0.646871698458 0.495485080745 0.459825228238} Si8 46 1
7 {} {0.631331644973 0.576583833242 0.4867603516} N4 47 1
14 {} {0.637877937107 0.604329515275 0.597321248769} Si9 48 1
14 {} {0.607429490098 0.630238995599 0.407928291127} Si10 49 1
7 {} {0.618554629244 0.610913438841 0.298342302297} N5 50 1
7 {} {0.690739051972 0.62420381737 0.633810469248} N6 51 1
1 {} {0.565868158704 0.373955539332 0.263223479838} H22 52 1
1 {} {0.620611679243 0.347310467045 0.289543838622} H23 53 1
1 {} {0.607626394094 0.279459571429 0.476710310191} H24 54 1
1 {} {0.502928585971 0.415887315142 0.417869951558} H25 55 1
1 {} {0.520135715195 0.405617258233 0.530249986604} H26 56 1
1 {} {0.504621957725 0.334586752309 0.465489730404} H27 57 1
1 {} {0.49914841777 0.189343646844 0.263032689148} H28 58 1
1 {} {0.499153797884 0.26660060521 0.204284733737} H29 59 1
1 {} {0.488016041574 0.265316617844 0.320441051555} H30 60 1
1 {} {0.587346961705 0.166164050795 0.383228109483} H31 61 1
1 {} {0.585862976606 0.212081785262 0.152660738933} H32 62 1
1 {} {0.668892688561 0.466849171009 0.540412201257} H33 63 1
1 {} {0.678581457703 0.495210121304 0.383077957243} H34 64 1
1 {} {0.61034906298 0.666307572913 0.603718516519} H35 65 1
1 {} {0.621488152779 0.551340155904 0.658708267821} H36 66 1
1 {} {0.557664806622 0.629549520101 0.415425964821} H37 67 1
1 {} {0.624406124054 0.69914116977 0.425780527691} H38 68 1
1 {} {0.602152796365 0.572626851381 0.268088694819} H39 69 1
1 {} {0.650175915912 0.614596467184 0.273907757878} H40 70 1
1 {} {0.712022604113 0.586913010449 0.651404577775} H41 71 1
1 {} {0.707589031938 0.663188715189 0.60645096537} 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