iterations/neb0_image03_iter28.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 {} {0.352986872262 0.550226406216 0.422168578991} C1 1 1
14 {} {0.33394533164 0.517215431726 0.533263668903} Si1 2 1
14 {} {0.408176069588 0.592516601867 0.417938940423} Si2 3 1
8 {} {0.337201150066 0.577486913711 0.608518897824} O1 4 1
8 {} {0.281005979072 0.49532839348 0.525225400939} O2 5 1
6 {} {0.365560529734 0.441226026387 0.568673444278} C2 6 1
6 {} {0.457222029256 0.534934680783 0.411659149466} C3 7 1
8 {} {0.409836300484 0.636712109626 0.51317672728} O3 8 1
8 {} {0.408492215779 0.643514616584 0.330264438174} O4 9 1
14 {} {0.22870650605 0.500855298695 0.555867802562} Si3 10 1
7 {} {0.209048427439 0.422145229639 0.587316534883} N1 11 1
14 {} {0.173003962502 0.417865790147 0.679122322103} Si4 12 1
14 {} {0.224602243849 0.352153497557 0.523324646166} Si5 13 1
7 {} {0.225814143599 0.36468405501 0.409771794778} N2 14 1
7 {} {0.125498477262 0.466200368422 0.672021026984} N3 15 1
1 {} {0.352560881834 0.509775496457 0.372155586312} H1 16 1
1 {} {0.327994514959 0.587296519894 0.400182909871} H2 17 1
1 {} {0.360967219494 0.609652222206 0.595413989791} H3 18 1
1 {} {0.362228184734 0.400230334563 0.520175390241} H4 19 1
1 {} {0.352908807337 0.423154586522 0.633183116311} H5 20 1
1 {} {0.401277560007 0.452198857579 0.576915869252} H6 21 1
1 {} {0.489040552862 0.562496177872 0.410994709382} H7 22 1
1 {} {0.455797305943 0.50427254969 0.350741781803} H8 23 1
1 {} {0.458105558586 0.500815591341 0.469140587784} H9 24 1
1 {} {0.43502689897 0.666159298661 0.523375670965} H10 25 1
1 {} {0.436846470284 0.652100708332 0.301395542348} H11 26 1
1 {} {0.222923453325 0.54650197815 0.633885769231} H12 27 1
1 {} {0.203184719898 0.527422997743 0.478152268218} H13 28 1
1 {} {0.160134388548 0.346149252157 0.687337522354} H14 29 1
1 {} {0.196060694515 0.442186860399 0.76100787216} H15 30 1
1 {} {0.270529658222 0.330414978393 0.548189644221} H16 31 1
1 {} {0.191480996462 0.298716158244 0.543645356978} H17 32 1
1 {} {0.252290230031 0.388520161667 0.381759397647} H18 33 1
1 {} {0.197348290656 0.375246012155 0.375708804783} H19 34 1
1 {} {0.125316620249 0.513809285668 0.695723697055} H20 35 1
1 {} {0.102820250874 0.460205683404 0.622289789127} H21 36 1
6 {} {0.589010537504 0.332403189767 0.309701913412} C4 37 1
14 {} {0.58426164416 0.365890226792 0.426739667933} Si6 38 1
14 {} {0.573021615804 0.24334039794 0.29170022174} Si7 39 1
8 {} {0.612976030919 0.31688235825 0.494718129928} O5 40 1
8 {} {0.606845071778 0.440982986495 0.431698117035} O6 41 1
6 {} {0.525017716546 0.374491688269 0.463357624232} C5 42 1
6 {} {0.512133646081 0.232710225039 0.268168416971} C6 43 1
8 {} {0.58815946062 0.204719951424 0.386087357259} O7 44 1
8 {} {0.602695790897 0.206233412418 0.211873411872} O8 45 1
14 {} {0.650610444383 0.485804705913 0.460358156274} Si8 46 1
7 {} {0.63506440393 0.566866736023 0.487363278846} N4 47 1
14 {} {0.641552104876 0.594569313109 0.597738018844} Si9 48 1
14 {} {0.611132501124 0.620538678978 0.408445191555} Si10 49 1
7 {} {0.622282593708 0.601147968498 0.298868960674} N5 50 1
7 {} {0.694386057053 0.614439375033 0.634363245717} N6 51 1
1 {} {0.569598029673 0.364212148541 0.2637858717} H22 52 1
1 {} {0.624339909497 0.337571981514 0.29012196743} H23 53 1
1 {} {0.611331696521 0.269755915286 0.477222905166} H24 54 1
1 {} {0.505991729383 0.407446011199 0.418661227352} H25 55 1
1 {} {0.523743238397 0.396079031941 0.530808132397} H26 56 1
1 {} {0.50820361409 0.32561756069 0.465699223371} H27 57 1
1 {} {0.502880872068 0.179572237368 0.263578790631} H28 58 1
1 {} {0.502840745458 0.256854046654 0.204818324663} H29 59 1
1 {} {0.491745487352 0.255565310256 0.320998443248} H30 60 1
1 {} {0.591092499505 0.15641459356 0.383747109348} H31 61 1
1 {} {0.58955724754 0.20235308871 0.153082603619} H32 62 1
1 {} {0.672642102569 0.457071618811 0.541032200787} H33 63 1
1 {} {0.682301178364 0.485434250669 0.383674154399} H34 64 1
1 {} {0.614038293193 0.656633633401 0.604227560979} H35 65 1
1 {} {0.625179031627 0.541505368324 0.659313984056} H36 66 1
1 {} {0.561395045464 0.619882113325 0.416034914105} H37 67 1
1 {} {0.628164768383 0.689368596343 0.426302705073} H38 68 1
1 {} {0.605778460238 0.56289418692 0.268615039564} H39 69 1
1 {} {0.653894271707 0.604850925689 0.274509601292} H40 70 1
1 {} {0.71572043667 0.577204654379 0.651928609969} H41 71 1
1 {} {0.711300199918 0.653426738957 0.607052519076} 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