iterations/neb0_image03_iter21.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_image03
@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 {} {0.352993833453 0.550227121815 0.422167377263} C1 1 1
14 {} {0.333924036384 0.51721537724 0.533258918726} Si1 2 1
14 {} {0.408155510076 0.592496164395 0.417927648399} Si2 3 1
8 {} {0.337194291385 0.577486890955 0.608511709652} O1 4 1
8 {} {0.281035421634 0.495344539905 0.525220522487} O2 5 1
6 {} {0.36556396262 0.441236073949 0.568671682832} C2 6 1
6 {} {0.457228950367 0.534927292055 0.411669153449} C3 7 1
8 {} {0.409841164461 0.636702295693 0.513174092641} O3 8 1
8 {} {0.408486783509 0.643505131695 0.330223222403} O4 9 1
14 {} {0.228671725826 0.500840983649 0.55587876902} Si3 10 1
7 {} {0.209054493686 0.422140358946 0.587311419666} N1 11 1
14 {} {0.172997796921 0.417859842635 0.679113614381} Si4 12 1
14 {} {0.224604364225 0.352151435781 0.523326793674} Si5 13 1
7 {} {0.225815433837 0.364680771411 0.409769704214} N2 14 1
7 {} {0.125489387407 0.466199506655 0.672026084103} N3 15 1
1 {} {0.352548748876 0.509784799862 0.372150927661} H1 16 1
1 {} {0.328003705732 0.587305489803 0.400182504873} H2 17 1
1 {} {0.360961660894 0.609656818103 0.5954116251} H3 18 1
1 {} {0.362227637964 0.400236988723 0.520167114919} H4 19 1
1 {} {0.352903159966 0.423157007568 0.633182865722} H5 20 1
1 {} {0.401275864781 0.45220877541 0.576911547366} H6 21 1
1 {} {0.489035702827 0.562476920051 0.410999712941} H7 22 1
1 {} {0.45579524841 0.504271659527 0.35076851901} H8 23 1
1 {} {0.458119912233 0.500806282938 0.469119545831} H9 24 1
1 {} {0.435031712707 0.666156969355 0.523376476668} H10 25 1
1 {} {0.436860379931 0.65209737854 0.301390331765} H11 26 1
1 {} {0.222921271309 0.546510159721 0.633889545606} H12 27 1
1 {} {0.20318771023 0.527423013099 0.478165016495} H13 28 1
1 {} {0.160135210031 0.346153148654 0.687336131127} H14 29 1
1 {} {0.196048583064 0.442175264406 0.760997945765} H15 30 1
1 {} {0.270522341903 0.330425663759 0.548200545939} H16 31 1
1 {} {0.191479913539 0.298710825425 0.543659714861} H17 32 1
1 {} {0.252299963831 0.388523692696 0.381767025954} H18 33 1
1 {} {0.197342304554 0.375230466064 0.375723052615} H19 34 1
1 {} {0.125311419495 0.513815379869 0.695741112093} H20 35 1
1 {} {0.102820126794 0.460195908309 0.622276245305} H21 36 1
6 {} {0.589013375194 0.332422923823 0.309712476764} C4 37 1
14 {} {0.584260944499 0.365862752163 0.426751680412} Si6 38 1
14 {} {0.573020238015 0.243338339524 0.291711900047} Si7 39 1
8 {} {0.612964395655 0.316882342922 0.494733773748} O5 40 1
8 {} {0.606850488114 0.441018379531 0.431678977739} O6 41 1
6 {} {0.525027834959 0.374505163876 0.463348884266} C5 42 1
6 {} {0.512146764658 0.232714262596 0.268173705336} C6 43 1
8 {} {0.588156939559 0.204714256819 0.386068279071} O7 44 1
8 {} {0.602700311057 0.206234736195 0.211865502394} O8 45 1
14 {} {0.650612065957 0.485731022147 0.460411807867} Si8 46 1
7 {} {0.635052244024 0.566834578451 0.487317708409} N4 47 1
14 {} {0.641554082435 0.594575186057 0.597819464936} Si9 48 1
14 {} {0.611145532324 0.620525189741 0.408466853569} Si10 49 1
7 {} {0.62230192716 0.601122974178 0.298892056881} N5 50 1
7 {} {0.694369854885 0.614436986328 0.634369163403} N6 51 1
1 {} {0.569597880901 0.364198856093 0.263772209167} H22 52 1
1 {} {0.624333459558 0.337569774995 0.290129840745} H23 53 1
1 {} {0.611323547823 0.26977773704 0.477214792049} H24 54 1
1 {} {0.505986708308 0.407461558849 0.418680456514} H25 55 1
1 {} {0.52374492269 0.396100770597 0.530816438122} H26 56 1
1 {} {0.50819401577 0.325626445988 0.465688662538} H27 57 1
1 {} {0.502876858498 0.179575427229 0.263575031001} H28 58 1
1 {} {0.502859451086 0.256852707079 0.204820485836} H29 59 1
1 {} {0.491751005537 0.255565894768 0.320987693536} H30 60 1
1 {} {0.591084965915 0.156414727747 0.383760902681} H31 61 1
1 {} {0.589559131825 0.202343718208 0.153079251892} H32 62 1
1 {} {0.672638069127 0.457087900675 0.541019819732} H33 63 1
1 {} {0.682306190415 0.485449172585 0.383658124908} H34 64 1
1 {} {0.614049223834 0.656583930026 0.604239730997} H35 65 1
1 {} {0.625196017272 0.541579179981 0.659226255281} H36 66 1
1 {} {0.561362661565 0.61987230356 0.416010725447} H37 67 1
1 {} {0.628170739507 0.689402140717 0.426292837806} H38 68 1
1 {} {0.60584131085 0.562956252689 0.2686736785} H39 69 1
1 {} {0.653845399533 0.604841638265 0.274510631961} H40 70 1
1 {} {0.715736877719 0.577154367376 0.651945506914} H41 71 1
1 {} {0.711306798183 0.653456359378 0.606992719798} 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