iterations/neb0_image01_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_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 {} {0.349256517174 0.559848733452 0.421634100341} C1 1 1
14 {} {0.330174654318 0.526813847388 0.532678386735} Si1 2 1
14 {} {0.404473806245 0.602025620353 0.417369069163} Si2 3 1
8 {} {0.333477089499 0.587082846377 0.607918190823} O1 4 1
8 {} {0.277255620806 0.504959583785 0.52468833684} O2 5 1
6 {} {0.361863842133 0.450892807259 0.568097569451} C2 6 1
6 {} {0.453588496619 0.544428341366 0.411158794435} C3 7 1
8 {} {0.406140989782 0.646279347528 0.512543846677} O3 8 1
8 {} {0.404799564068 0.653152178349 0.329793374131} O4 9 1
14 {} {0.224901870404 0.510465878293 0.555322327741} Si3 10 1
7 {} {0.205324582608 0.431733243515 0.586791598843} N1 11 1
14 {} {0.169302067701 0.427482916371 0.678673250585} Si4 12 1
14 {} {0.220930372765 0.361755715335 0.522763022064} Si5 13 1
7 {} {0.222124649673 0.374330929351 0.409215718704} N2 14 1
7 {} {0.121791442174 0.475830736365 0.671524357101} N3 15 1
1 {} {0.348827096567 0.519419196376 0.371572722188} H1 16 1
1 {} {0.324290827282 0.596981894697 0.399631085706} H2 17 1
1 {} {0.357255549119 0.619280533065 0.594851603914} H3 18 1
1 {} {0.358542612296 0.409878954077 0.519611945226} H4 19 1
1 {} {0.349210695972 0.432828615497 0.632617434107} H5 20 1
1 {} {0.397571850309 0.46189927438 0.576360913263} H6 21 1
1 {} {0.485364721128 0.572046402874 0.41041016646} H7 22 1
1 {} {0.452205191114 0.51381157829 0.350232383143} H8 23 1
1 {} {0.454544523417 0.510245013601 0.468590901354} H9 24 1
1 {} {0.431312915791 0.675783122478 0.522794696271} H10 25 1
1 {} {0.433157672453 0.661679310589 0.300805637468} H11 26 1
1 {} {0.219202156683 0.556156070066 0.633327028552} H12 27 1
1 {} {0.199452796635 0.537085464622 0.47757873015} H13 28 1
1 {} {0.156438378756 0.355783385288 0.686829212092} H14 29 1
1 {} {0.192366609076 0.451840765859 0.760544292046} H15 30 1
1 {} {0.266860768454 0.340074141604 0.547674124418} H16 31 1
1 {} {0.187796450853 0.308352108701 0.54311501154} H17 32 1
1 {} {0.248610342315 0.398189219682 0.381216193423} H18 33 1
1 {} {0.193653703926 0.38487028118 0.37518872221} H19 34 1
1 {} {0.121616072196 0.523463615667 0.695218007838} H20 35 1
1 {} {0.0991451062989 0.469844890573 0.62175288186} H21 36 1
6 {} {0.592706218635 0.322787227714 0.310236521527} C4 37 1
14 {} {0.58790893096 0.356338570054 0.427212644993} Si6 38 1
14 {} {0.576741272848 0.233702546405 0.292342200604} Si7 39 1
8 {} {0.616528413204 0.307248952731 0.495263583497} O5 40 1
8 {} {0.610567554854 0.431392006476 0.432220326332} O6 41 1
6 {} {0.528656731109 0.36509321442 0.463818050072} C5 42 1
6 {} {0.515846289458 0.223059335614 0.268752436147} C6 43 1
8 {} {0.592079511269 0.195068972173 0.386580372941} O7 44 1
8 {} {0.606447063905 0.196666905671 0.212464690284} O8 45 1
14 {} {0.654315840263 0.476197450625 0.460909751938} Si8 46 1
7 {} {0.638804103207 0.557270121094 0.487959601364} N4 47 1
14 {} {0.645164951448 0.584871328655 0.598340079547} Si9 48 1
14 {} {0.6148612969 0.610891754526 0.408807726801} Si10 49 1
7 {} {0.625960474733 0.591542159947 0.29948682458} N5 50 1
7 {} {0.698159178595 0.60476024601 0.634810945667} N6 51 1
1 {} {0.573281812029 0.354548643188 0.264282114702} H22 52 1
1 {} {0.628032314046 0.327901278483 0.29064265146} H23 53 1
1 {} {0.615006519567 0.260151153467 0.47773230555} H24 54 1
1 {} {0.509512678547 0.398092192995 0.419277265175} H25 55 1
1 {} {0.527422683509 0.386506619273 0.531347510374} H26 56 1
1 {} {0.511864147689 0.316185264518 0.466137093575} H27 57 1
1 {} {0.506551446949 0.169926758277 0.264107643294} H28 58 1
1 {} {0.506571215133 0.24720365928 0.205378701739} H29 59 1
1 {} {0.495424162087 0.245932644643 0.321518638265} H30 60 1
1 {} {0.594780082791 0.146738992643 0.384304947015} H31 61 1
1 {} {0.593279767698 0.192709002013 0.153737077187} H32 62 1
1 {} {0.676317825411 0.447443236194 0.541502913786} H33 63 1
1 {} {0.686002297554 0.475800875444 0.384183718705} H34 64 1
1 {} {0.617773606819 0.646949317849 0.604879372647} H35 65 1
1 {} {0.628920641026 0.531928555999 0.659907282971} H36 66 1
1 {} {0.565042124221 0.610162025242 0.416604538393} H37 67 1
1 {} {0.631879660181 0.679727782309 0.426896447373} H38 68 1
1 {} {0.60954774547 0.553297258869 0.269259749029} H39 69 1
1 {} {0.657589442322 0.595171558459 0.275054583164} H40 70 1
1 {} {0.719442627037 0.567491048008 0.652499828707} H41 71 1
1 {} {0.715009725844 0.643771074724 0.607530519128} 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