iterations/neb0_image05_iter5.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_image05
@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 {} {0.356643835121 0.540626174393 0.422703535238} C1 1 1
14 {} {0.337570981251 0.507599725853 0.533747978342} Si1 2 1
14 {} {0.411836450434 0.582818110022 0.418478021324} Si2 3 1
8 {} {0.340843926568 0.567886623107 0.60901031678} O1 4 1
8 {} {0.284689650806 0.485644940777 0.52580762426} O2 5 1
6 {} {0.36924071262 0.431651952214 0.569149945422} C2 6 1
6 {} {0.460846858622 0.525341583614 0.412253082094} C3 7 1
8 {} {0.413481931152 0.627136838181 0.51360451943} O3 8 1
8 {} {0.412189469717 0.633642456917 0.330706338242} O4 9 1
14 {} {0.232318393956 0.491224233103 0.556430315289} Si3 10 1
7 {} {0.21270412733 0.412517642027 0.587857788961} N1 11 1
14 {} {0.176666652913 0.40818452666 0.67969684937} Si4 12 1
14 {} {0.228300649764 0.342520554602 0.523897537021} Si5 13 1
7 {} {0.229519113726 0.354889188464 0.410303760115} N2 14 1
7 {} {0.129152442132 0.456510303559 0.672532535166} N3 15 1
1 {} {0.3561872634 0.500184976639 0.372662903916} H1 16 1
1 {} {0.331704187333 0.577780782983 0.400699031769} H2 17 1
1 {} {0.364626394409 0.600026823562 0.595959307343} H3 18 1
1 {} {0.365910938515 0.390650020194 0.520650151146} H4 19 1
1 {} {0.356559260309 0.413591130798 0.63364973983} H5 20 1
1 {} {0.404946956884 0.442624021687 0.577437999337} H6 21 1
1 {} {0.492718482769 0.552790296594 0.411482731816} H7 22 1
1 {} {0.459489543008 0.494591372918 0.351271054836} H8 23 1
1 {} {0.461845758078 0.491148888553 0.469598131658} H9 24 1
1 {} {0.43872846523 0.656468134174 0.52388725715} H10 25 1
1 {} {0.440540663523 0.642444424256 0.301958666823} H11 26 1
1 {} {0.226563273138 0.536889652536 0.634431836801} H12 27 1
1 {} {0.206825971445 0.517792035817 0.478715601482} H13 28 1
1 {} {0.163773922106 0.33646633779 0.687841201205} H14 29 1
1 {} {0.199701070127 0.432510337553 0.761606768698} H15 30 1
1 {} {0.274228826037 0.320817735257 0.548823055477} H16 31 1
1 {} {0.195169934525 0.289091981199 0.544198985798} H17 32 1
1 {} {0.25595394193 0.378878307476 0.382365806494} H18 33 1
1 {} {0.201045573098 0.365545145213 0.376302293014} H19 34 1
1 {} {0.128962152179 0.504094328648 0.696300820598} H20 35 1
1 {} {0.106483968109 0.450561707702 0.622757027339} H21 36 1
6 {} {0.58532843498 0.342054876619 0.309185062543} C4 37 1
14 {} {0.580529109707 0.375534079885 0.426201260088} Si6 38 1
14 {} {0.569370143051 0.252959900117 0.291258218011} Si7 39 1
8 {} {0.60919186966 0.326537315782 0.494170958723} O5 40 1
8 {} {0.603203438382 0.450688237986 0.431156365959} O6 41 1
6 {} {0.521357898514 0.384165144571 0.462721700457} C5 42 1
6 {} {0.508476622423 0.242355784337 0.267625155923} C6 43 1
8 {} {0.58466042181 0.214326371456 0.385527886762} O7 44 1
8 {} {0.599097606416 0.215957140736 0.211380280974} O8 45 1
14 {} {0.646941158128 0.495462126412 0.459867675631} Si8 46 1
7 {} {0.631371626619 0.576560172008 0.486617536039} N4 47 1
14 {} {0.637884745925 0.604219540629 0.597387734042} Si9 48 1
14 {} {0.60752637546 0.630217472794 0.407875990842} Si10 49 1
7 {} {0.618566705276 0.61112217529 0.297784622182} N5 50 1
7 {} {0.690646528331 0.623914951016 0.633379170812} N6 51 1
1 {} {0.565909316385 0.373806267056 0.263218511059} H22 52 1
1 {} {0.620653208249 0.347182097259 0.289580682873} H23 53 1
1 {} {0.607625376416 0.279401498526 0.476694076571} H24 54 1
1 {} {0.50231536107 0.417028934169 0.418313854375} H25 55 1
1 {} {0.520082713106 0.405775447785 0.530286233974} H26 56 1
1 {} {0.504520892654 0.335356858901 0.465180899188} H27 57 1
1 {} {0.499140896117 0.18924145745 0.262973849713} H28 58 1
1 {} {0.499239588117 0.266520324844 0.204255695045} H29 59 1
1 {} {0.488052815898 0.265264093922 0.320358273201} H30 60 1
1 {} {0.587322003036 0.165975831022 0.383284363996} H31 61 1
1 {} {0.58588480922 0.211944208689 0.152647580152} H32 62 1
1 {} {0.668932087668 0.466684411369 0.540459924167} H33 63 1
1 {} {0.678651720914 0.495072772154 0.38317448865} H34 64 1
1 {} {0.610386297655 0.666366839866 0.603977511628} H35 65 1
1 {} {0.621535991066 0.551192994126 0.659181170872} H36 66 1
1 {} {0.557805443902 0.629323125698 0.41555799801} H37 67 1
1 {} {0.624474316122 0.69900202196 0.426055432288} H38 68 1
1 {} {0.602257538203 0.572412403552 0.268258730308} H39 69 1
1 {} {0.6502461967 0.614496664053 0.273982765122} H40 70 1
1 {} {0.712044529216 0.586818244265 0.651390729977} H41 71 1
1 {} {0.707626436108 0.663041241976 0.606333401977} 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