iterations/neb0_image01_iter12.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_image01
@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 {} {0.349250767202 0.559861407153 0.421642290135} C1 1 1
14 {} {0.330161829338 0.526815095785 0.532670249163} Si1 2 1
14 {} {0.404449812653 0.602019971296 0.41735309956} Si2 3 1
8 {} {0.333493806513 0.587131796572 0.607911925183} O1 4 1
8 {} {0.277263451125 0.504956087804 0.524703472268} O2 5 1
6 {} {0.361872650337 0.450903606269 0.568090833016} C2 6 1
6 {} {0.453579543518 0.544433219924 0.411182209409} C3 7 1
8 {} {0.406151372586 0.646333423713 0.512513293841} O3 8 1
8 {} {0.404819424941 0.653097146963 0.329709401534} O4 9 1
14 {} {0.224899683612 0.510466082745 0.555356822216} Si3 10 1
7 {} {0.205335929974 0.431739980014 0.586789983387} N1 11 1
14 {} {0.169298896564 0.427492619364 0.678647087529} Si4 12 1
14 {} {0.220935064174 0.361749874813 0.522749452688} Si5 13 1
7 {} {0.222144286372 0.374283721594 0.409227954221} N2 14 1
7 {} {0.121781709447 0.475831783008 0.671523109652} N3 15 1
1 {} {0.348826653367 0.51945308192 0.371595064266} H1 16 1
1 {} {0.324316774868 0.597008714047 0.39963463025} H2 17 1
1 {} {0.357246627534 0.619291867217 0.594881905102} H3 18 1
1 {} {0.358539018748 0.409908119211 0.519598649268} H4 19 1
1 {} {0.349201193449 0.43285022629 0.632595911746} H5 20 1
1 {} {0.397585714417 0.461901223092 0.576369391596} H6 21 1
1 {} {0.485378180512 0.5720562414 0.4103928282} H7 22 1
1 {} {0.452184871341 0.513823035435 0.350222988328} H8 23 1
1 {} {0.454550292731 0.510223787943 0.468610944718} H9 24 1
1 {} {0.431323659014 0.675766895506 0.522815893892} H10 25 1
1 {} {0.433156339232 0.661690903528 0.300842792722} H11 26 1
1 {} {0.21920873207 0.55616443414 0.633328341657} H12 27 1
1 {} {0.199469289855 0.537083125148 0.477610170759} H13 28 1
1 {} {0.156428996308 0.355766021585 0.686796991778} H14 29 1
1 {} {0.192349541404 0.451818092818 0.760540488424} H15 30 1
1 {} {0.26685323297 0.340089941423 0.547707079547} H16 31 1
1 {} {0.187801767578 0.308373761504 0.543130016777} H17 32 1
1 {} {0.248599985041 0.398171311979 0.381259314593} H18 33 1
1 {} {0.193656071652 0.384846107869 0.375213913825} H19 34 1
1 {} {0.121608949206 0.523431405456 0.69523023185} H20 35 1
1 {} {0.0991272504854 0.469832131697 0.621702525623} H21 36 1
6 {} {0.59270280992 0.322776801016 0.310234752798} C4 37 1
14 {} {0.587926856574 0.356319780291 0.42720182906} Si6 38 1
14 {} {0.576734749698 0.233705200979 0.292338970575} Si7 39 1
8 {} {0.616539489609 0.307264601356 0.495274770279} O5 40 1
8 {} {0.610572298328 0.43138885813 0.432227402911} O6 41 1
6 {} {0.528659596343 0.365074137477 0.463826086636} C5 42 1
6 {} {0.515842703092 0.223063331613 0.268727009813} C6 43 1
8 {} {0.592062738636 0.195061463955 0.386579529661} O7 44 1
8 {} {0.606455204795 0.196671744034 0.212484918489} O8 45 1
14 {} {0.654299197161 0.47620628658 0.460875783118} Si8 46 1
7 {} {0.638797082743 0.557235962745 0.487956545736} N4 47 1
14 {} {0.645310612414 0.584922669701 0.598317437226} Si9 48 1
14 {} {0.614791386343 0.610919834668 0.40912975497} Si10 49 1
7 {} {0.62601799521 0.59165327037 0.299163006514} N5 50 1
7 {} {0.698017056954 0.60467118894 0.634679965719} N6 51 1
1 {} {0.573280820539 0.354533130634 0.264290170942} H22 52 1
1 {} {0.628029057805 0.327899342693 0.290650154756} H23 53 1
1 {} {0.615002216968 0.26012057021 0.477738484476} H24 54 1
1 {} {0.509517997569 0.398062844295 0.419277085111} H25 55 1
1 {} {0.527431074701 0.386506180443 0.531374950477} H26 56 1
1 {} {0.511869031785 0.316156654065 0.466178307064} H27 57 1
1 {} {0.50653555135 0.169948225462 0.264080381633} H28 58 1
1 {} {0.506588066114 0.247214968571 0.205359529364} H29 59 1
1 {} {0.495427645229 0.24595060995 0.321476453514} H30 60 1
1 {} {0.594744386756 0.146713116266 0.384328902888} H31 61 1
1 {} {0.593267122681 0.192688647412 0.153716204249} H32 62 1
1 {} {0.676315435812 0.447425606188 0.541540313365} H33 63 1
1 {} {0.685999848323 0.47579597074 0.384231121751} H34 64 1
1 {} {0.617752597843 0.646994591117 0.604946646199} H35 65 1
1 {} {0.628912984751 0.531948681444 0.659982227903} H36 66 1
1 {} {0.56508730305 0.610123512653 0.416581280754} H37 67 1
1 {} {0.631884792829 0.679755077041 0.426944429078} H38 68 1
1 {} {0.609585274848 0.553232532312 0.269267336142} H39 69 1
1 {} {0.657577864936 0.595176139463 0.275022519029} H40 70 1
1 {} {0.719435059534 0.5674920999 0.652483361315} H41 71 1
1 {} {0.71500668167 0.643786426806 0.607447419117} 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