iterations/neb0_image07_iter10.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_image07
@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 {} {0.36043300718 0.53073872465 0.423280300745} C1 1 1
14 {} {0.341343813515 0.497737259509 0.53435308065} Si1 2 1
14 {} {0.415035448499 0.574166419874 0.41873172693} Si2 3 1
8 {} {0.344635338955 0.558004127776 0.609553998804} O1 4 1
8 {} {0.288417622739 0.475766750298 0.526381465622} O2 5 1
6 {} {0.373019212224 0.421741911108 0.569724095081} C2 6 1
6 {} {0.463450090611 0.51812506653 0.412104045272} C3 7 1
8 {} {0.417234519675 0.617301015509 0.514367767877} O3 8 1
8 {} {0.415760381436 0.624143274424 0.330737095881} O4 9 1
14 {} {0.236111127893 0.481282010483 0.556983626339} Si3 10 1
7 {} {0.216487784344 0.402592877965 0.588399825057} N1 11 1
14 {} {0.180459224225 0.398329968365 0.680224443958} Si4 12 1
14 {} {0.232077307791 0.332608296422 0.524371572127} Si5 13 1
7 {} {0.233296560438 0.345024046752 0.41082538552} N2 14 1
7 {} {0.132929043329 0.446640960657 0.673101116877} N3 15 1
1 {} {0.359972164445 0.490298882797 0.373209322351} H1 16 1
1 {} {0.335482637643 0.567831750273 0.401261663972} H2 17 1
1 {} {0.36841994291 0.590156269589 0.596495438209} H3 18 1
1 {} {0.369684235884 0.380743136876 0.521218708025} H4 19 1
1 {} {0.360347136703 0.403672771428 0.634217651571} H5 20 1
1 {} {0.408740579044 0.43271500396 0.578003563185} H6 21 1
1 {} {0.496206282739 0.542994406729 0.41226243124} H7 22 1
1 {} {0.46267115589 0.485979361092 0.352448237834} H8 23 1
1 {} {0.464135918021 0.484492948747 0.469604114716} H9 24 1
1 {} {0.442492895768 0.646606177095 0.524382623008} H10 25 1
1 {} {0.444298323903 0.632630733959 0.302638819477} H11 26 1
1 {} {0.230354331463 0.526994876255 0.634953398981} H12 27 1
1 {} {0.210621793846 0.507906776905 0.479253634533} H13 28 1
1 {} {0.167570981029 0.326596914472 0.688409361126} H14 29 1
1 {} {0.203491799281 0.42264303441 0.762151588646} H15 30 1
1 {} {0.277996114576 0.310927617771 0.549343235549} H16 31 1
1 {} {0.198955087683 0.279212125716 0.544756614083} H17 32 1
1 {} {0.259739934038 0.368996757106 0.382905254766} H18 33 1
1 {} {0.204819991157 0.35566940572 0.376857383196} H19 34 1
1 {} {0.132757234834 0.494244147261 0.696853605717} H20 35 1
1 {} {0.110269494838 0.440667076224 0.623317721967} H21 36 1
6 {} {0.581560529972 0.351966781072 0.308654234798} C4 37 1
14 {} {0.577110823477 0.384913486945 0.42591911324} Si6 38 1
14 {} {0.565600221722 0.262885670108 0.290666178772} Si7 39 1
8 {} {0.605823833036 0.336299439653 0.493716971768} O5 40 1
8 {} {0.59927970745 0.460463734177 0.430493328356} O6 41 1
6 {} {0.518949443797 0.391428246961 0.46331213637} C5 42 1
6 {} {0.504704683877 0.252252237054 0.267077686737} C6 43 1
8 {} {0.580792395055 0.224210854699 0.384955081312} O7 44 1
8 {} {0.595272789201 0.225845407552 0.210810733795} O8 45 1
14 {} {0.643165229958 0.505267569287 0.459243872387} Si8 46 1
7 {} {0.627521126624 0.586331725748 0.486160990456} N4 47 1
14 {} {0.634288696318 0.614218115747 0.596845981133} Si9 48 1
14 {} {0.603716048529 0.640093135295 0.407719614833} Si10 49 1
7 {} {0.614794843567 0.62090840326 0.297611401191} N5 50 1
7 {} {0.686969696917 0.633889156938 0.633038670939} N6 51 1
1 {} {0.562139803122 0.383699647522 0.262616797723} H22 52 1
1 {} {0.616881627622 0.357084279006 0.289014198258} H23 53 1
1 {} {0.603873157411 0.289264270712 0.476181964362} H24 54 1
1 {} {0.500596367759 0.423020747464 0.417633695034} H25 55 1
1 {} {0.516500270832 0.415180652938 0.529013010759} H26 56 1
1 {} {0.500880913385 0.344077584377 0.464972722676} H27 57 1
1 {} {0.495383286481 0.199140240966 0.262451370541} H28 58 1
1 {} {0.495446277928 0.276383330746 0.203701010402} H29 59 1
1 {} {0.484285488611 0.275106161702 0.319859543138} H30 60 1
1 {} {0.58357279043 0.175885033748 0.382726357239} H31 61 1
1 {} {0.582104683006 0.221832711101 0.152066345429} H32 62 1
1 {} {0.665165961884 0.47659643506 0.539946607862} H33 63 1
1 {} {0.674861294321 0.504982271318 0.38260195331} H34 64 1
1 {} {0.606571854114 0.676175315434 0.603302246286} H35 65 1
1 {} {0.617727522606 0.561093158217 0.65835833971} H36 66 1
1 {} {0.553936058373 0.639234346097 0.414884512559} H37 67 1
1 {} {0.620681131083 0.708957806925 0.425332262652} H38 68 1
1 {} {0.598453352286 0.582277549941 0.267518037119} H39 69 1
1 {} {0.646502801708 0.62436703005 0.273316063196} H40 70 1
1 {} {0.708209423821 0.596762370873 0.650799380047} H41 71 1
1 {} {0.703789326733 0.672848513397 0.6058799808} 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