iterations/neb0_image02_iter15.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_image02
@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 {} {0.351095007379 0.555072286875 0.421932814629} C1 1 1
14 {} {0.332000817654 0.52203260567 0.532964097642} Si1 2 1
14 {} {0.406321228868 0.597211769546 0.417711425586} Si2 3 1
8 {} {0.335342386224 0.582324878094 0.608230562346} O1 4 1
8 {} {0.279151408342 0.500046307799 0.524978819803} O2 5 1
6 {} {0.363699769259 0.446096689801 0.56835525529} C2 6 1
6 {} {0.455419199662 0.539616843299 0.411438645966} C3 7 1
8 {} {0.407947068382 0.641637255275 0.512795411728} O3 8 1
8 {} {0.406667578209 0.648137290426 0.329927020176} O4 9 1
14 {} {0.226761725299 0.505663013164 0.555623351284} Si3 10 1
7 {} {0.207171723213 0.426951096635 0.587046442261} N1 11 1
14 {} {0.171135857194 0.422672925802 0.678905466606} Si4 12 1
14 {} {0.222772162839 0.356961859078 0.523017997579} Si5 13 1
7 {} {0.223993593091 0.369276748206 0.409418657255} N2 14 1
7 {} {0.123607411558 0.470969188558 0.671784731914} N3 15 1
1 {} {0.350659148402 0.514657745912 0.371880932674} H1 16 1
1 {} {0.326163677559 0.592229353317 0.39988592125} H2 17 1
1 {} {0.359095874974 0.614476220981 0.595143105002} H3 18 1
1 {} {0.360375531162 0.40509736077 0.519859981074} H4 19 1
1 {} {0.35103189084 0.428032903928 0.632865825686} H5 20 1
1 {} {0.399412796235 0.457090436576 0.576632786299} H6 21 1
1 {} {0.487198241988 0.567260461643 0.41066907349} H7 22 1
1 {} {0.45399428557 0.509023152402 0.35046997574} H8 23 1
1 {} {0.456385455586 0.505443818629 0.468868634784} H9 24 1
1 {} {0.433182660512 0.670958624916 0.52307891374} H10 25 1
1 {} {0.434999745619 0.6568821166 0.301136398342} H11 26 1
1 {} {0.221042210902 0.551349865651 0.633589963532} H12 27 1
1 {} {0.201308743727 0.53226812419 0.477891646203} H13 28 1
1 {} {0.158267133988 0.350970738009 0.687061979526} H14 29 1
1 {} {0.194188494163 0.447018098348 0.7608033448} H15 30 1
1 {} {0.268694661275 0.335287940838 0.54798318534} H16 31 1
1 {} {0.189644756026 0.303572809203 0.543388837521} H17 32 1
1 {} {0.250418636216 0.393338911343 0.381536267672} H18 33 1
1 {} {0.195501796937 0.380027282091 0.375485055172} H19 34 1
1 {} {0.123442701451 0.51858016848 0.695485445955} H20 35 1
1 {} {0.100953111939 0.465025649868 0.621956226488} H21 36 1
6 {} {0.590861317115 0.327612706312 0.30997478108} C4 37 1
14 {} {0.586073629616 0.361070114153 0.426980229878} Si6 38 1
14 {} {0.5749140464 0.238528967903 0.292036641803} Si7 39 1
8 {} {0.614703654986 0.312054359284 0.495019246876} O5 40 1
8 {} {0.608748431863 0.436148712999 0.43198136101} O6 41 1
6 {} {0.526830257826 0.36986975375 0.463584621734} C5 42 1
6 {} {0.514022068817 0.227867693263 0.268431001781} C6 43 1
8 {} {0.590160983723 0.199860031726 0.386302072788} O7 44 1
8 {} {0.604652095701 0.201601751782 0.212163004037} O8 45 1
14 {} {0.652446603564 0.480968340867 0.460661572991} Si8 46 1
7 {} {0.636955741108 0.562071678747 0.487665078408} N4 47 1
14 {} {0.643388348275 0.589733876897 0.598087216921} Si9 48 1
14 {} {0.613013427182 0.615754142875 0.408639902386} Si10 49 1
7 {} {0.624182493195 0.596458396092 0.29876534103} N5 50 1
7 {} {0.696130233852 0.609535222164 0.634387088657} N6 51 1
1 {} {0.571440377542 0.359364291465 0.264023471671} H22 52 1
1 {} {0.626187312679 0.332726259936 0.290396641228} H23 53 1
1 {} {0.613164785027 0.264910440646 0.477475072679} H24 54 1
1 {} {0.50770887352 0.402838766217 0.419018670178} H25 55 1
1 {} {0.525600227069 0.391326934062 0.531113881183} H26 56 1
1 {} {0.510034217999 0.32096257645 0.465933183555} H27 57 1
1 {} {0.50469740565 0.174754297024 0.263800830063} H28 58 1
1 {} {0.504747764578 0.252037726995 0.205078975717} H29 59 1
1 {} {0.493598448706 0.250755350366 0.321182632461} H30 60 1
1 {} {0.592899938936 0.151526490194 0.384053976428} H31 61 1
1 {} {0.591419130338 0.197503297078 0.153444400617} H32 62 1
1 {} {0.674474175583 0.452236001322 0.541292245821} H33 63 1
1 {} {0.684155569271 0.480613456307 0.383978485606} H34 64 1
1 {} {0.615924325313 0.651841408721 0.604706055538} H35 65 1
1 {} {0.627074014704 0.536765064434 0.659792699394} H36 66 1
1 {} {0.563265141971 0.614940995693 0.41633387302} H37 67 1
1 {} {0.630026858597 0.684573123005 0.426736969549} H38 68 1
1 {} {0.607771119607 0.558068253317 0.269064478379} H39 69 1
1 {} {0.655691538976 0.600006261175 0.274821495716} H40 70 1
1 {} {0.717611352803 0.57229538657 0.6522350431} H41 71 1
1 {} {0.713207563667 0.648681657782 0.60711986351} 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