iterations/neb0_image04_iter26.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_image04
@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 {} {0.35479428493 0.545418412728 0.422446138477} C1 1 1
14 {} {0.33574942233 0.512319540226 0.53349874593} Si1 2 1
14 {} {0.409907562559 0.587848614455 0.418180763262} Si2 3 1
8 {} {0.339058439373 0.572573299994 0.60875448483} O1 4 1
8 {} {0.282832096441 0.490251169119 0.525511020841} O2 5 1
6 {} {0.367414299336 0.436388580769 0.568902880707} C2 6 1
6 {} {0.458929961987 0.530386242416 0.4118368076} C3 7 1
8 {} {0.41162232718 0.632005537862 0.513457937698} O3 8 1
8 {} {0.410273388465 0.638832789473 0.33042715502} O4 9 1
14 {} {0.230529619151 0.495907443221 0.556094276268} Si3 10 1
7 {} {0.210856272264 0.417246995049 0.587561442576} N1 11 1
14 {} {0.174856924627 0.412969103271 0.679477337004} Si4 12 1
14 {} {0.226439491502 0.347210630458 0.523588350258} Si5 13 1
7 {} {0.227686639019 0.359488070376 0.4099446237} N2 14 1
7 {} {0.127318300485 0.461253381451 0.672367306171} N3 15 1
1 {} {0.354397349831 0.504977697301 0.372407859946} H1 16 1
1 {} {0.329815933818 0.582497487404 0.400427231478} H2 17 1
1 {} {0.362793011378 0.604757753547 0.59565659999} H3 18 1
1 {} {0.364078537547 0.395386452651 0.520426706603} H4 19 1
1 {} {0.354748377861 0.418347268953 0.633411126262} H5 20 1
1 {} {0.40312540163 0.447396900971 0.577158637006} H6 21 1
1 {} {0.490802568434 0.557819036279 0.411242307524} H7 22 1
1 {} {0.457484209783 0.49961811331 0.350999420654} H8 23 1
1 {} {0.459725203083 0.496371465595 0.469416643418} H9 24 1
1 {} {0.436873871696 0.661338142558 0.523591618258} H10 25 1
1 {} {0.438681449629 0.647280676525 0.301762060295} H11 26 1
1 {} {0.224765119874 0.541638353966 0.634071637245} H12 27 1
1 {} {0.205029862659 0.522570826902 0.478387358722} H13 28 1
1 {} {0.162003148091 0.341256714215 0.687671461411} H14 29 1
1 {} {0.197914816417 0.437373423247 0.761326110834} H15 30 1
1 {} {0.272386654975 0.325574223316 0.548490027923} H16 31 1
1 {} {0.193307639033 0.293827293363 0.543959839924} H17 32 1
1 {} {0.254096852071 0.383619027068 0.382132863078} H18 33 1
1 {} {0.19920418318 0.370344538574 0.376043444625} H19 34 1
1 {} {0.127165940889 0.508878615345 0.695985911096} H20 35 1
1 {} {0.104676526858 0.455324246807 0.622528960082} H21 36 1
6 {} {0.587202385915 0.337303778492 0.309412838852} C4 37 1
14 {} {0.582517312856 0.370641614188 0.426496438711} Si6 38 1
14 {} {0.571212676465 0.248249002787 0.291533746611} Si7 39 1
8 {} {0.6112610683 0.32167680632 0.49445241113} O5 40 1
8 {} {0.604991673885 0.445813700139 0.431405376916} O6 41 1
6 {} {0.523315487069 0.378991083113 0.46319033396} C5 42 1
6 {} {0.510315067951 0.237597345658 0.267973709275} C6 43 1
8 {} {0.586486929374 0.209563692857 0.385773149044} O7 44 1
8 {} {0.600905701778 0.211368884796 0.21157703584} O8 45 1
14 {} {0.648741945978 0.490686050229 0.460100665528} Si8 46 1
7 {} {0.633186500533 0.571746431983 0.487086296831} N4 47 1
14 {} {0.639727397584 0.599508979869 0.597561037111} Si9 48 1
14 {} {0.609275779674 0.625411248297 0.408217689085} Si10 49 1
7 {} {0.620477395618 0.605941477742 0.298632966506} N5 50 1
7 {} {0.692520226855 0.619383341701 0.634147402374} N6 51 1
1 {} {0.567755977978 0.369084105785 0.263506379381} H22 52 1
1 {} {0.622523370101 0.342442948427 0.289785568187} H23 53 1
1 {} {0.609522843394 0.274533042074 0.47696648171} H24 54 1
1 {} {0.504380671473 0.411816344124 0.418230540891} H25 55 1
1 {} {0.521967516578 0.400812353584 0.530493520932} H26 56 1
1 {} {0.50645894519 0.330158903142 0.465584819216} H27 57 1
1 {} {0.501044143023 0.184466735058 0.263334979095} H28 58 1
1 {} {0.50102651144 0.261724286031 0.204599704004} H29 59 1
1 {} {0.489888570604 0.260433186316 0.320759340479} H30 60 1
1 {} {0.58925761343 0.161222678862 0.383468987054} H31 61 1
1 {} {0.58769135521 0.207238227138 0.152858543369} H32 62 1
1 {} {0.670768106422 0.461942482353 0.540738375355} H33 63 1
1 {} {0.680423512145 0.490314498474 0.383405586994} H34 64 1
1 {} {0.61217493597 0.661528337494 0.603978789561} H35 65 1
1 {} {0.623337398483 0.546392340525 0.659064115227} H36 66 1
1 {} {0.559538255681 0.62473895339 0.415709052564} H37 67 1
1 {} {0.626298843083 0.694244235161 0.426003137897} H38 68 1
1 {} {0.603933091923 0.56770434363 0.268296520382} H39 69 1
1 {} {0.652036353254 0.609707430657 0.274226128243} H40 70 1
1 {} {0.713841274414 0.582111997381 0.651638272793} H41 71 1
1 {} {0.709479452102 0.658327419814 0.606729264587} 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