iterations/neb0_image06_iter27.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_image06
@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 {} {0.358441279729 0.535723787512 0.422988022961} C1 1 1
14 {} {0.339534055822 0.502468814064 0.534101025418} Si1 2 1
14 {} {0.413211126466 0.579233277629 0.41822654337} Si2 3 1
8 {} {0.34284695451 0.562680833126 0.609350372696} O1 4 1
8 {} {0.286617696397 0.480316632302 0.526102736564} O2 5 1
6 {} {0.371192862361 0.426492122029 0.569427301582} C2 6 1
6 {} {0.462129161605 0.522356188882 0.411919371315} C3 7 1
8 {} {0.415159844266 0.622584251681 0.514191170255} O3 8 1
8 {} {0.413560594198 0.629990647627 0.33022537555} O4 9 1
14 {} {0.234338766603 0.48603966873 0.556644996992} Si3 10 1
7 {} {0.21465355733 0.407370645715 0.588133784015} N1 11 1
14 {} {0.178654767808 0.403070586373 0.680059498935} Si4 12 1
14 {} {0.230239770356 0.337355259712 0.524152275327} Si5 13 1
7 {} {0.231470644687 0.349600436631 0.410499223114} N2 14 1
7 {} {0.131114124481 0.451339823737 0.672906679793} N3 15 1
1 {} {0.358224951197 0.495219472786 0.372982722093} H1 16 1
1 {} {0.333313724085 0.572560057971 0.400913007447} H2 17 1
1 {} {0.366590481134 0.594881534581 0.596224143697} H3 18 1
1 {} {0.367857312954 0.385480866402 0.520959277737} H4 19 1
1 {} {0.358531075161 0.408436264972 0.633939550622} H5 20 1
1 {} {0.406906021907 0.437478731081 0.577699881602} H6 21 1
1 {} {0.494420173276 0.548770121911 0.411808818248} H7 22 1
1 {} {0.460551077735 0.49093453178 0.351574553664} H8 23 1
1 {} {0.46209198478 0.488980800744 0.470158815214} H9 24 1
1 {} {0.440659766946 0.651497362118 0.524182189427} H10 25 1
1 {} {0.442348226103 0.637542735635 0.302474325642} H11 26 1
1 {} {0.228562491055 0.531757741961 0.634628712464} H12 27 1
1 {} {0.208829106194 0.512669971811 0.478928482547} H13 28 1
1 {} {0.16579629728 0.331353761062 0.688219701529} H14 29 1
1 {} {0.201713987664 0.427469191154 0.761898228184} H15 30 1
1 {} {0.276176322564 0.315697844593 0.549046584675} H16 31 1
1 {} {0.197108813197 0.283967225096 0.544511403874} H17 32 1
1 {} {0.257882252584 0.373729004144 0.38266431534} H18 33 1
1 {} {0.202989905734 0.360440064133 0.376601824168} H19 34 1
1 {} {0.130949078613 0.498963166831 0.696547711512} H20 35 1
1 {} {0.10847355985 0.445405019606 0.623080828607} H21 36 1
6 {} {0.583501673018 0.347096902733 0.308832849034} C4 37 1
14 {} {0.579275060401 0.379840340901 0.426384375947} Si6 38 1
14 {} {0.567420558771 0.258102688574 0.290851709965} Si7 39 1
8 {} {0.608382661969 0.3311530085 0.494038907717} O5 40 1
8 {} {0.601157673036 0.455527364801 0.430902342539} O6 41 1
6 {} {0.520268847392 0.386764753549 0.463408495571} C5 42 1
6 {} {0.506519819105 0.247480747541 0.267293540561} C6 43 1
8 {} {0.582527608822 0.219431746208 0.385230256467} O7 44 1
8 {} {0.597163176301 0.221267882586 0.210950119205} O8 45 1
14 {} {0.644941123166 0.500532865997 0.459601861166} Si8 46 1
7 {} {0.629358951029 0.58159531628 0.486564973014} N4 47 1
14 {} {0.63597294983 0.609379168981 0.596961474838} Si9 48 1
14 {} {0.605494470052 0.635317066866 0.407649579914} Si10 49 1
7 {} {0.616653661068 0.615835346752 0.298157138312} N5 50 1
7 {} {0.688805140894 0.629292922934 0.633604255781} N6 51 1
1 {} {0.563984294633 0.378997301559 0.26313019186} H22 52 1
1 {} {0.618784127449 0.352297050917 0.289017415585} H23 53 1
1 {} {0.605882154511 0.284083347992 0.476595477457} H24 54 1
1 {} {0.502026193764 0.418808616332 0.416706594157} H25 55 1
1 {} {0.518446172195 0.409978930637 0.529846186358} H26 56 1
1 {} {0.503182263576 0.338148800531 0.466037163259} H27 57 1
1 {} {0.497249030127 0.19434916234 0.262733613209} H28 58 1
1 {} {0.497201355163 0.271605834145 0.203947238984} H29 59 1
1 {} {0.486137691649 0.270305452095 0.320157952127} H30 60 1
1 {} {0.585457345203 0.171121524346 0.382912515114} H31 61 1
1 {} {0.58391802967 0.21708349456 0.152289075871} H32 62 1
1 {} {0.666973244366 0.471815885652 0.54023257965} H33 63 1
1 {} {0.676619015888 0.500187293334 0.382929621537} H34 64 1
1 {} {0.608409619497 0.671387677505 0.603382897408} H35 65 1
1 {} {0.619568802794 0.556288769544 0.658460628409} H36 66 1
1 {} {0.555717298557 0.634594947177 0.41513645557} H37 67 1
1 {} {0.622481563423 0.704163112959 0.42546092177} H38 68 1
1 {} {0.600168314466 0.577576136565 0.267739557129} H39 69 1
1 {} {0.648252074352 0.61963118736 0.273681048405} H40 70 1
1 {} {0.710078408904 0.592013222556 0.651077538365} H41 71 1
1 {} {0.705709787244 0.668211979177 0.606206296733} 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