iterations/neb0_image08_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_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 {} {0.362288338285 0.525569787225 0.423594763408} C1 1 1
14 {} {0.343327754935 0.492488459792 0.534597798369} Si1 2 1
14 {} {0.416059759837 0.570719290259 0.418547506939} Si2 3 1
8 {} {0.346657023459 0.552705247841 0.609833561233} O1 4 1
8 {} {0.290426319021 0.470359063371 0.526656241407} O2 5 1
6 {} {0.375014239996 0.416543532762 0.569984572881} C2 6 1
6 {} {0.464456127938 0.515681991415 0.411272987892} C3 7 1
8 {} {0.419110954087 0.612258148201 0.515087074992} O3 8 1
8 {} {0.417332744045 0.619946340551 0.330177610735} O4 9 1
14 {} {0.238099946602 0.476072331616 0.557250472442} Si3 10 1
7 {} {0.21849064241 0.397367385161 0.588716498755} N1 11 1
14 {} {0.182442659429 0.393094621611 0.680574564865} Si4 12 1
14 {} {0.234085780863 0.327338874765 0.524673479013} Si5 13 1
7 {} {0.235306898152 0.339665973765 0.411064971427} N2 14 1
7 {} {0.134901656455 0.441364395297 0.67342579724} N3 15 1
1 {} {0.361991545816 0.485134903579 0.373503218037} H1 16 1
1 {} {0.337400397837 0.562553130019 0.401553030251} H2 17 1
1 {} {0.370402525531 0.584920887584 0.596783533385} H3 18 1
1 {} {0.3716759917 0.375515442528 0.521524452939} H4 19 1
1 {} {0.362356093366 0.398453400756 0.634494438904} H5 20 1
1 {} {0.410734924025 0.427492990458 0.57830792995} H6 21 1
1 {} {0.497702801658 0.538149707855 0.412742786659} H7 22 1
1 {} {0.463747883033 0.48262704985 0.353328035982} H8 23 1
1 {} {0.463915101691 0.48353239303 0.46958753556} H9 24 1
1 {} {0.444480263819 0.641417313754 0.524624997465} H10 25 1
1 {} {0.446272352007 0.627453895249 0.303061654487} H11 26 1
1 {} {0.232359995871 0.521771238491 0.635228688774} H12 27 1
1 {} {0.212626830939 0.502688266263 0.479526772826} H13 28 1
1 {} {0.169582343325 0.321385958687 0.688709139231} H14 29 1
1 {} {0.2054981135 0.417436044987 0.76244429821} H15 30 1
1 {} {0.279999799052 0.305709028798 0.549630431826} H16 31 1
1 {} {0.200946739716 0.273992656872 0.545046799267} H17 32 1
1 {} {0.261723302623 0.363771789199 0.383207365823} H18 33 1
1 {} {0.206819016417 0.350442933363 0.377157017469} H19 34 1
1 {} {0.134749283552 0.488980581484 0.69712744374} H20 35 1
1 {} {0.112259818385 0.435439806206 0.62359473648} H21 36 1
6 {} {0.579576147791 0.357195138114 0.308280539737} C4 37 1
14 {} {0.5760465109 0.389362173225 0.425747747498} Si6 38 1
14 {} {0.563618205368 0.268119928316 0.290433660184} Si7 39 1
8 {} {0.604553273981 0.341183530159 0.493682364688} O5 40 1
8 {} {0.597129662718 0.46561005151 0.430206996128} O6 41 1
6 {} {0.518546636996 0.393303724302 0.464910440666} C5 42 1
6 {} {0.502705387005 0.257493635057 0.266786047651} C6 43 1
8 {} {0.578907019081 0.229429710318 0.384654501587} O7 44 1
8 {} {0.593299048641 0.231202622719 0.210499625643} O8 45 1
14 {} {0.641068928838 0.510401352911 0.458946789526} Si8 46 1
7 {} {0.625571102478 0.591498739245 0.486118009349} N4 47 1
14 {} {0.632226011022 0.61940388796 0.596404282807} Si9 48 1
14 {} {0.601710853307 0.645331583885 0.407243426713} Si10 49 1
7 {} {0.612821516583 0.6260205589 0.297394983428} N5 50 1
7 {} {0.684938987262 0.639182006722 0.632868626621} N6 51 1
1 {} {0.560135927175 0.388954800149 0.262284421556} H22 52 1
1 {} {0.614875977406 0.362343019773 0.288665919705} H23 53 1
1 {} {0.601935592872 0.294336120875 0.475969025465} H24 54 1
1 {} {0.50128924568 0.42333252636 0.416426445445} H25 55 1
1 {} {0.514857419456 0.419711602306 0.528230236812} H26 56 1
1 {} {0.499043832362 0.347351739238 0.465365799102} H27 57 1
1 {} {0.493373343445 0.204385751564 0.26216848526} H28 58 1
1 {} {0.493434293571 0.281613589634 0.20339502875} H29 59 1
1 {} {0.482294571114 0.280323334832 0.31959822243} H30 60 1
1 {} {0.581591375576 0.181072840088 0.38243104168} H31 61 1
1 {} {0.58010370246 0.227079686591 0.151778108458} H32 62 1
1 {} {0.663175075812 0.481818292413 0.53973082763} H33 63 1
1 {} {0.672848387507 0.510220306595 0.382330308315} H34 64 1
1 {} {0.604576581768 0.681381046026 0.602963955374} H35 65 1
1 {} {0.61574490641 0.5663807182 0.657948899414} H36 66 1
1 {} {0.551900544064 0.64446061223 0.414569128079} H37 67 1
1 {} {0.61867712539 0.714241722183 0.425019554252} H38 68 1
1 {} {0.596481459698 0.587591009965 0.26723612581} H39 69 1
1 {} {0.644428854515 0.629608684463 0.273067228642} H40 70 1
1 {} {0.706252265659 0.601932554764 0.650547875669} H41 71 1
1 {} {0.701846226311 0.678202839447 0.605539395924} 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