iterations/neb0_image02_iter7.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_image02
@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 {} {0.351095289185 0.555080685241 0.421915529588} C1 1 1
14 {} {0.33205472847 0.522080077257 0.532965112042} Si1 2 1
14 {} {0.406334909472 0.597211906849 0.417703128714} Si2 3 1
8 {} {0.33531843228 0.58232146764 0.608215090415} O1 4 1
8 {} {0.279077010027 0.500059248569 0.525012537279} O2 5 1
6 {} {0.363701588873 0.446104703645 0.568350419406} C2 6 1
6 {} {0.455413531967 0.539609911804 0.411437055441} C3 7 1
8 {} {0.407942250808 0.641620660968 0.51278896518} O3 8 1
8 {} {0.406658188011 0.648108725936 0.329932874272} O4 9 1
14 {} {0.22682705781 0.505680286068 0.555602723925} Si3 10 1
7 {} {0.207174217422 0.426974903377 0.587050705786} N1 11 1
14 {} {0.171131727807 0.42266216046 0.678920682087} Si4 12 1
14 {} {0.222782564814 0.356951524403 0.523041105354} Si5 13 1
7 {} {0.223987289168 0.36931731408 0.409454166453} N2 14 1
7 {} {0.12360930027 0.470969172785 0.67173570818} N3 15 1
1 {} {0.350659121903 0.514657098308 0.371867595382} H1 16 1
1 {} {0.326174515249 0.592236948712 0.399890850551} H2 17 1
1 {} {0.35910616792 0.614497177485 0.595147403484} H3 18 1
1 {} {0.360379494069 0.405108089814 0.519848551384} H4 19 1
1 {} {0.351030272794 0.428047686689 0.632852892697} H5 20 1
1 {} {0.399420653167 0.457092301824 0.576634488124} H6 21 1
1 {} {0.487205105649 0.567258186176 0.410660215047} H7 22 1
1 {} {0.453993688036 0.509013942317 0.35045787107} H8 23 1
1 {} {0.456385440192 0.505437128842 0.468868680508} H9 24 1
1 {} {0.433198771424 0.670947310838 0.523086257963} H10 25 1
1 {} {0.435016472925 0.656894624673 0.301131524691} H11 26 1
1 {} {0.221037221549 0.551351647311 0.633613045963} H12 27 1
1 {} {0.201303358602 0.532259167239 0.477907014428} H13 28 1
1 {} {0.158253987255 0.350950700922 0.687040788248} H14 29 1
1 {} {0.19417723517 0.44698907884 0.760795793453} H15 30 1
1 {} {0.26869218172 0.335289816152 0.548007356066} H16 31 1
1 {} {0.189644118431 0.303570374961 0.543391389164} H17 32 1
1 {} {0.250419703642 0.393336747553 0.381556395606} H18 33 1
1 {} {0.195517886903 0.380012145889 0.375501910121} H19 34 1
1 {} {0.123437130001 0.51856422216 0.69549487183} H20 35 1
1 {} {0.100956470143 0.465026790184 0.621959638437} H21 36 1
6 {} {0.59085337115 0.32758456917 0.309980574358} C4 37 1
14 {} {0.586089055624 0.361135583713 0.426947955599} Si6 38 1
14 {} {0.574912354613 0.238542692864 0.292046670633} Si7 39 1
8 {} {0.614707731314 0.312044475772 0.495009268125} O5 40 1
8 {} {0.608715284698 0.436113393968 0.431975503087} O6 41 1
6 {} {0.526824409518 0.369853390585 0.46359125581} C5 42 1
6 {} {0.51401097372 0.227872341394 0.268425909862} C6 43 1
8 {} {0.590172987751 0.199855456186 0.386325410804} O7 44 1
8 {} {0.604631605531 0.201537158991 0.212152069848} O8 45 1
14 {} {0.652450757289 0.481038282321 0.460605673607} Si8 46 1
7 {} {0.636983867631 0.562074203556 0.487814552573} N4 47 1
14 {} {0.643241239033 0.589652007501 0.597913979191} Si9 48 1
14 {} {0.613038806789 0.615743000107 0.408338430722} Si10 49 1
7 {} {0.624030419696 0.596697401927 0.298969468356} N5 50 1
7 {} {0.696355684304 0.609541167774 0.634276924547} N6 51 1
1 {} {0.571438972299 0.359351959579 0.26402533069} H22 52 1
1 {} {0.626186773051 0.332722174661 0.290390691947} H23 53 1
1 {} {0.613159009109 0.264937073929 0.477491063665} H24 54 1
1 {} {0.507705863455 0.402829153674 0.41902363892} H25 55 1
1 {} {0.52560397973 0.391325600539 0.531114680259} H26 56 1
1 {} {0.510037132347 0.320951858054 0.465953000807} H27 57 1
1 {} {0.504677898772 0.17477056549 0.263785084135} H28 58 1
1 {} {0.504761705738 0.252051997984 0.205068341914} H29 59 1
1 {} {0.493588850093 0.250784533673 0.32116452227} H30 60 1
1 {} {0.592870095938 0.151509257846 0.384078981191} H31 61 1
1 {} {0.591419808972 0.197492106612 0.153469853131} H32 62 1
1 {} {0.674473091465 0.452219679545 0.541307975631} H33 63 1
1 {} {0.684170501121 0.4806043024 0.383998299683} H34 64 1
1 {} {0.615929801965 0.651879446986 0.604772624121} H35 65 1
1 {} {0.627078967325 0.536761388579 0.659915937222} H36 66 1
1 {} {0.563300394241 0.614895456122 0.416361862434} H37 67 1
1 {} {0.630020767243 0.684574263814 0.426835042807} H38 68 1
1 {} {0.607767348092 0.557933103115 0.269023534861} H39 69 1
1 {} {0.655832248721 0.600020166725 0.274719594442} H40 70 1
1 {} {0.717541349671 0.57239471182 0.652185791379} H41 71 1
1 {} {0.713131775626 0.648538465385 0.607186473839} 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