iterations/neb0_image04_iter23.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 {} {0.35479910057 0.545404388305 0.422458587615} C1 1 1
14 {} {0.335735280635 0.51229708402 0.533485295207} Si1 2 1
14 {} {0.409891657864 0.5878578381 0.418172249424} Si2 3 1
8 {} {0.339066796208 0.572568197893 0.608753234187} O1 4 1
8 {} {0.282865876227 0.490241073256 0.525494317311} O2 5 1
6 {} {0.367415801506 0.436397617259 0.568902139529} C2 6 1
6 {} {0.458924425932 0.530409461589 0.411819204894} C3 7 1
8 {} {0.411631966165 0.631984098336 0.513475888878} O3 8 1
8 {} {0.410277639284 0.63882569428 0.330411873604} O4 9 1
14 {} {0.230493535192 0.495903393751 0.556114680051} Si3 10 1
7 {} {0.210860259538 0.417230586152 0.587568292411} N1 11 1
14 {} {0.174854561749 0.412969576056 0.679471922941} Si4 12 1
14 {} {0.226443190937 0.347214110624 0.523581077888} Si5 13 1
7 {} {0.227688931036 0.359471958366 0.40993679059} N2 14 1
7 {} {0.12731600786 0.461248674184 0.672376232967} N3 15 1
1 {} {0.354394469479 0.50497559426 0.372414251455} H1 16 1
1 {} {0.32983172523 0.5824935829 0.40042852007} H2 17 1
1 {} {0.362795653327 0.604764407636 0.595657273481} H3 18 1
1 {} {0.364076828236 0.395392484249 0.520434515579} H4 19 1
1 {} {0.35474883493 0.418343800521 0.633409087047} H5 20 1
1 {} {0.403122994739 0.447395627205 0.577158187475} H6 21 1
1 {} {0.490790648064 0.557799931321 0.411263809573} H7 22 1
1 {} {0.457475217431 0.499631224551 0.35102930366} H8 23 1
1 {} {0.4597139369 0.496419478321 0.469382838178} H9 24 1
1 {} {0.436876334442 0.661336646498 0.523585852877} H10 25 1
1 {} {0.438689773884 0.647276689234 0.301765042488} H11 26 1
1 {} {0.224768296897 0.541637432628 0.634062414222} H12 27 1
1 {} {0.205033678913 0.522575765601 0.478387993592} H13 28 1
1 {} {0.162007503717 0.341263848896 0.68766711341} H14 29 1
1 {} {0.197917816155 0.437376727484 0.761338664825} H15 30 1
1 {} {0.272384662041 0.325577079729 0.548486447815} H16 31 1
1 {} {0.193303199819 0.293822410667 0.543965290512} H17 32 1
1 {} {0.254098602322 0.38362177807 0.38213118403} H18 33 1
1 {} {0.199203723772 0.370346928929 0.376044648683} H19 34 1
1 {} {0.127167028894 0.508881775482 0.69598646691} H20 35 1
1 {} {0.104675879117 0.455323266736 0.622524602678} H21 36 1
6 {} {0.587200976143 0.337328708795 0.309412023871} C4 37 1
14 {} {0.582534059608 0.370612218532 0.426488693042} Si6 38 1
14 {} {0.571205762637 0.248260979602 0.291547986273} Si7 39 1
8 {} {0.611246686696 0.321687928677 0.494468786401} O5 40 1
8 {} {0.604998533045 0.445841362669 0.431389879707} O6 41 1
6 {} {0.523343711566 0.378962260024 0.463196388022} C5 42 1
6 {} {0.510320109152 0.237604358857 0.267975250768} C6 43 1
8 {} {0.586483744029 0.209559940273 0.385771199175} O7 44 1
8 {} {0.600898127326 0.211383615178 0.211581296784} O8 45 1
14 {} {0.64872857769 0.490635307521 0.460119105361} Si8 46 1
7 {} {0.633182462476 0.571724536467 0.487124927961} N4 47 1
14 {} {0.639733271213 0.599505328055 0.597589710553} Si9 48 1
14 {} {0.609274812367 0.625403424481 0.408238260024} Si10 49 1
7 {} {0.620514143595 0.605860166657 0.298619412201} N5 50 1
7 {} {0.692463618244 0.619396850723 0.634203483898} N6 51 1
1 {} {0.567753054022 0.369081608621 0.263488764463} H22 52 1
1 {} {0.622518909776 0.342446751946 0.289800280814} H23 53 1
1 {} {0.609513707673 0.274554162133 0.47695507936} H24 54 1
1 {} {0.50441422076 0.411773849574 0.418248963231} H25 55 1
1 {} {0.521966194345 0.400831795889 0.530495436711} H26 56 1
1 {} {0.506440710929 0.330144680075 0.465567105578} H27 57 1
1 {} {0.501043858914 0.184473613486 0.263335588453} H28 58 1
1 {} {0.501025590704 0.261718198697 0.204600974294} H29 59 1
1 {} {0.489891913522 0.260426534906 0.320758841087} H30 60 1
1 {} {0.58926014798 0.161219125039 0.38347249032} H31 61 1
1 {} {0.587692807686 0.207238384325 0.15285171489} H32 62 1
1 {} {0.670765347623 0.461959212466 0.540726444853} H33 63 1
1 {} {0.680423517153 0.490322403107 0.383388718805} H34 64 1
1 {} {0.612179513161 0.661489238607 0.603958910374} H35 65 1
1 {} {0.623343042706 0.546436982958 0.658963960823} H36 66 1
1 {} {0.559508062706 0.624753507687 0.415688803017} H37 67 1
1 {} {0.626303728373 0.694277941874 0.425975331612} H38 68 1
1 {} {0.603969759666 0.567788438659 0.268341359305} H39 69 1
1 {} {0.65196909533 0.60970071441 0.274252845493} H40 70 1
1 {} {0.713871872239 0.582043508417 0.651666813335} H41 71 1
1 {} {0.709506491258 0.658398483368 0.606676175652} 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