iterations/neb0_image08_iter1.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_image08
@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 {} {0.362153109319 0.526186793201 0.423496272498} C1 1 1
14 {} {0.343116624174 0.493184241767 0.534552279397} Si1 2 1
14 {} {0.41739478818 0.568303764553 0.419311177556} Si2 3 1
8 {} {0.346355821435 0.55345643626 0.609818069631} O1 4 1
8 {} {0.290195593275 0.471195613081 0.526617001597} O2 5 1
6 {} {0.374750535798 0.417218836227 0.569946636763} C2 6 1
6 {} {0.466465679413 0.510703725369 0.413035458471} C3 7 1
8 {} {0.418992321323 0.61272572018 0.514407253611} O3 8 1
8 {} {0.417715292827 0.619192219112 0.331524518029} O4 9 1
14 {} {0.237866368733 0.476810146913 0.55722508718} Si3 10 1
7 {} {0.218215809323 0.398088939877 0.588658194302} N1 11 1
14 {} {0.182179514875 0.39373347747 0.6805028121} Si4 12 1
14 {} {0.233820916856 0.328077204267 0.524723303449} Si5 13 1
7 {} {0.235039139351 0.340443369095 0.411106076597} N2 14 1
7 {} {0.134673088157 0.442068753625 0.673321309708} N3 15 1
1 {} {0.361704917683 0.485754162523 0.373462694746} H1 16 1
1 {} {0.337220800686 0.563359394463 0.401497473085} H2 17 1
1 {} {0.370142967686 0.585589077634 0.596761668256} H3 18 1
1 {} {0.371429930762 0.376220818141 0.521448532981} H4 19 1
1 {} {0.362076036297 0.399162021867 0.634450524587} H5 20 1
1 {} {0.410462736689 0.42819613387 0.578240051535} H6 21 1
1 {} {0.498246016702 0.538352517212 0.41226069906} H7 22 1
1 {} {0.465039606138 0.480113680308 0.352063843667} H8 23 1
1 {} {0.46743016599 0.476542167632 0.470466389075} H9 24 1
1 {} {0.444250141519 0.642030271704 0.524694162696} H10 25 1
1 {} {0.446057426321 0.628001794977 0.302753511592} H11 26 1
1 {} {0.23207716424 0.522453882969 0.635240068845} H12 27 1
1 {} {0.212340838373 0.503352558562 0.47952884551} H13 28 1
1 {} {0.169287797272 0.322038190811 0.688635650734} H14 29 1
1 {} {0.205215203022 0.418072444533 0.762403460606} H15 30 1
1 {} {0.279746273877 0.306388526521 0.549632229257} H16 31 1
1 {} {0.200686443464 0.274659366555 0.544997013909} H17 32 1
1 {} {0.261472287513 0.364445061116 0.38316667659} H18 33 1
1 {} {0.20656392696 0.35110897172 0.377099340131} H19 34 1
1 {} {0.134474975386 0.489654764691 0.697103272038} H20 35 1
1 {} {0.111999463178 0.436133920335 0.623557744313} H21 36 1
6 {} {0.579808279754 0.356471519263 0.308368859122} C4 37 1
14 {} {0.575031993648 0.390041045189 0.425350112795} Si6 38 1
14 {} {0.563857365377 0.267385125901 0.290459504999} Si7 39 1
8 {} {0.603658083336 0.340967941467 0.493376358451} O5 40 1
8 {} {0.597679839172 0.465076823196 0.430375739199} O6 41 1
6 {} {0.51577577616 0.398740415323 0.461983618297} C5 42 1
6 {} {0.50295510352 0.256780921711 0.266820047689} C6 43 1
8 {} {0.579139157679 0.22875407928 0.38473175505} O7 44 1
8 {} {0.593575328928 0.230389155445 0.210571130066} O8 45 1
14 {} {0.641409058451 0.509925572537 0.459026287964} Si8 46 1
7 {} {0.625915848575 0.59100655697 0.486105986309} N4 47 1
14 {} {0.632161552631 0.618552443422 0.596402457348} Si9 48 1
14 {} {0.602029563022 0.644660623542 0.406616765228} Si10 49 1
7 {} {0.61301868834 0.625618743271 0.297042652333} N5 50 1
7 {} {0.68518683224 0.638368291126 0.632562155315} N6 51 1
1 {} {0.560392872734 0.388240054725 0.262426501607} H22 52 1
1 {} {0.615135707955 0.361617707539 0.288779293793} H23 53 1
1 {} {0.602107025204 0.29382784619 0.475893200434} H24 54 1
1 {} {0.496660577212 0.431716459826 0.417427325804} H25 55 1
1 {} {0.514561471745 0.420220583074 0.52950111962} H26 56 1
1 {} {0.498989112089 0.34983172148 0.464366407589} H27 57 1
1 {} {0.493618345642 0.203678043465 0.262163269199} H28 58 1
1 {} {0.493724816352 0.280964005571 0.203443601799} H29 59 1
1 {} {0.482532688697 0.279710298616 0.319546951366} H30 60 1
1 {} {0.581795540478 0.18040752692 0.382484914155} H31 61 1
1 {} {0.580366196366 0.226377786677 0.15185104785} H32 62 1
1 {} {0.663415454043 0.481110714951 0.539671385161} H33 63 1
1 {} {0.673142275605 0.50949638955 0.382382703748} H34 64 1
1 {} {0.604890818076 0.680813444982 0.603210037763} H35 65 1
1 {} {0.61603614037 0.565641017654 0.658437572038} H36 66 1
1 {} {0.552293559269 0.643745966146 0.414800467594} H37 67 1
1 {} {0.618958395452 0.713436361481 0.425324498427} H38 68 1
1 {} {0.596764632383 0.586870848477 0.267525538207} H39 69 1
1 {} {0.644701061605 0.6289270533 0.273231030139} H40 70 1
1 {} {0.706552324466 0.601212721731 0.650618340036} H41 71 1
1 {} {0.702130758379 0.677521550362 0.605498369091} 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