iterations/neb0_image08_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_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 {} {0.36205851829 0.525622966654 0.423518932053} C1 1 1
14 {} {0.343490114453 0.491996434955 0.534775528895} Si1 2 1
14 {} {0.415662894204 0.572424043096 0.417443347278} Si2 3 1
8 {} {0.346829559875 0.552207336363 0.609937299106} O1 4 1
8 {} {0.290632415402 0.469768439049 0.526691401821} O2 5 1
6 {} {0.375210930034 0.416046197581 0.56997661557} C2 6 1
6 {} {0.46458902353 0.516660783539 0.410804180168} C3 7 1
8 {} {0.41853178285 0.613231462629 0.515770719042} O3 8 1
8 {} {0.416259374399 0.622548790951 0.328293410677} O4 9 1
14 {} {0.238285463459 0.475514296635 0.557232892422} Si3 10 1
7 {} {0.218660775167 0.396833431388 0.588718791727} N1 11 1
14 {} {0.182655672903 0.392573330862 0.680633174209} Si4 12 1
14 {} {0.234261576394 0.326828123105 0.524684969499} Si5 13 1
7 {} {0.235492538557 0.33910363363 0.411045927319} N2 14 1
7 {} {0.135095822468 0.440848239925 0.673491858938} N3 15 1
1 {} {0.362361620718 0.485034101237 0.373547472506} H1 16 1
1 {} {0.33671159459 0.561963551265 0.401376025676} H2 17 1
1 {} {0.370587491502 0.584427157883 0.596873401898} H3 18 1
1 {} {0.371863413509 0.375002104166 0.521574166367} H4 19 1
1 {} {0.362545971349 0.397976982778 0.634497561377} H5 20 1
1 {} {0.410918102771 0.426982960969 0.578303818427} H6 21 1
1 {} {0.497697579859 0.540175101453 0.412600308537} H7 22 1
1 {} {0.462415943 0.483793864265 0.35228841514} H8 23 1
1 {} {0.461656029524 0.485939025612 0.471073036436} H9 24 1
1 {} {0.444662232094 0.641163149833 0.524773307545} H10 25 1
1 {} {0.446110462395 0.627183838995 0.303417439167} H11 26 1
1 {} {0.232563314661 0.521262021202 0.635204975873} H12 27 1
1 {} {0.212826063255 0.502193805056 0.479514681378} H13 28 1
1 {} {0.169793516348 0.320893262304 0.688800013905} H14 29 1
1 {} {0.205711548783 0.417000583328 0.762470905936} H15 30 1
1 {} {0.280199471322 0.305202075381 0.549628398928} H16 31 1
1 {} {0.201116420806 0.2734689953 0.545081041502} H17 32 1
1 {} {0.261898852312 0.363273970662 0.383232818379} H18 33 1
1 {} {0.206999462269 0.34996081933 0.377185545259} H19 34 1
1 {} {0.134941934118 0.488490357316 0.697127416827} H20 35 1
1 {} {0.112453802307 0.434938917663 0.623642997041} H21 36 1
6 {} {0.579727110557 0.35747711147 0.308012976537} C4 37 1
14 {} {0.57724635615 0.388413926901 0.426606943626} Si6 38 1
14 {} {0.563443787928 0.268543610214 0.290267922361} Si7 39 1
8 {} {0.607019571766 0.340509232575 0.493967376051} O5 40 1
8 {} {0.596950135466 0.465733923775 0.430364858962} O6 41 1
6 {} {0.518516349717 0.391090099353 0.465598696214} C5 42 1
6 {} {0.502526988979 0.258002828106 0.266788549731} C6 43 1
8 {} {0.578730161788 0.229946796668 0.384563750331} O7 44 1
8 {} {0.593144013901 0.23175269879 0.210360369228} O8 45 1
14 {} {0.640775909811 0.510865437686 0.459013189511} Si8 46 1
7 {} {0.625332947094 0.59193833056 0.486055133667} N4 47 1
14 {} {0.631931816455 0.619837217567 0.596417716321} Si9 48 1
14 {} {0.601492207313 0.645759792863 0.407042896289} Si10 49 1
7 {} {0.612698432951 0.626214650271 0.297660058655} N5 50 1
7 {} {0.684761724584 0.639815727629 0.633127601868} N6 51 1
1 {} {0.560011670743 0.389534640304 0.262762253321} H22 52 1
1 {} {0.614876898912 0.362755384256 0.287935511778} H23 53 1
1 {} {0.602178558538 0.293801919121 0.476468387103} H24 54 1
1 {} {0.502653102256 0.420812978262 0.413183834762} H25 55 1
1 {} {0.515276420485 0.418698270982 0.529127056472} H26 56 1
1 {} {0.50000046944 0.343335419823 0.468025604235} H27 57 1
1 {} {0.493230638671 0.204877177653 0.262183575343} H28 58 1
1 {} {0.493215645633 0.282093426845 0.203404687262} H29 59 1
1 {} {0.482121262127 0.280780334253 0.319635723075} H30 60 1
1 {} {0.581460413592 0.181596515369 0.382391842038} H31 61 1
1 {} {0.579906047965 0.227584698169 0.151697551661} H32 62 1
1 {} {0.662919953683 0.482274831847 0.539581635479} H33 63 1
1 {} {0.672541608145 0.510639463237 0.382344045111} H34 64 1
1 {} {0.604401585342 0.681821476316 0.602732154247} H35 65 1
1 {} {0.61556279401 0.566854670778 0.657743097175} H36 66 1
1 {} {0.551683815374 0.644984077987 0.414498284245} H37 67 1
1 {} {0.618453128679 0.714681235395 0.42488816767} H38 68 1
1 {} {0.596233075579 0.588179650152 0.267152298931} H39 69 1
1 {} {0.64418583185 0.630147671496 0.273124182145} H40 70 1
1 {} {0.70612149393 0.602424453066 0.650543890832} H41 71 1
1 {} {0.701748749649 0.678812455841 0.605581666443} 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