iterations/neb0_image01_iter26.sci output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
#MD System 2.0
@Title neb0_image01
@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 {} {0.202534576341 0.529207466025 0.305630682487} C1 1 1
14 {} {0.256431544006 0.492149228163 0.263785766678} Si1 2 1
14 {} {0.155826423481 0.5376537932 0.224656908436} Si2 3 1
8 {} {0.269008879006 0.525232368141 0.165960650235} O1 4 1
8 {} {0.296463785989 0.512343253296 0.334670444522} O2 5 1
6 {} {0.254462695149 0.398978094702 0.25685338511} C2 6 1
6 {} {0.124258377013 0.457975976406 0.206919723294} C3 7 1
8 {} {0.180303090833 0.563398672768 0.130312768044} O3 8 1
8 {} {0.120511658973 0.598788981383 0.251739952122} O4 9 1
14 {} {0.347917676768 0.541361509646 0.339876784825} Si3 10 1
7 {} {0.382684428094 0.478525644694 0.38160958546} N1 11 1
14 {} {0.437108324545 0.476927202268 0.340730065578} Si4 12 1
14 {} {0.362289396701 0.424286957308 0.464317258315} Si5 13 1
7 {} {0.333110173579 0.462043922792 0.549703975707} N2 14 1
7 {} {0.459119370217 0.556640214761 0.34697141947} N3 15 1
1 {} {0.190884899503 0.500599030834 0.364072134413} H1 16 1
1 {} {0.210372040636 0.580058042768 0.329740965362} H2 17 1
1 {} {0.243509452929 0.545445222359 0.135208815068} H3 18 1
1 {} {0.249305929846 0.375960774398 0.322680042777} H4 19 1
1 {} {0.286186254393 0.379938403686 0.230095611762} H5 20 1
1 {} {0.227681740623 0.381925111877 0.212147672781} H6 21 1
1 {} {0.0977443066572 0.464202682566 0.156862477186} H7 22 1
1 {} {0.108715072598 0.440270685078 0.269116920444} H8 23 1
1 {} {0.146648287957 0.418138720875 0.18331257473} H9 24 1
1 {} {0.161808954434 0.586621959079 0.0872033161465} H10 25 1
1 {} {0.0920947505706 0.586391458725 0.277709757132} H11 26 1
1 {} {0.364323125696 0.56143052246 0.250011067992} H12 27 1
1 {} {0.346758759016 0.600242551144 0.400952433694} H13 28 1
1 {} {0.46108161935 0.424416692597 0.393241991544} H14 29 1
1 {} {0.439186201807 0.459589419893 0.243924933697} H15 30 1
1 {} {0.330817680058 0.375147147391 0.424006446387} H16 31 1
1 {} {0.401753619105 0.390018775136 0.503569360623} H17 32 1
1 {} {0.301498896105 0.478516688923 0.538731160805} H18 33 1
1 {} {0.349092982674 0.492502369521 0.5936863147} H19 34 1
1 {} {0.481957785853 0.571579593486 0.300862095697} H20 35 1
1 {} {0.464967304141 0.578831798061 0.406842369503} H21 36 1
6 {} {0.657680693087 0.636700312873 0.507011109975} C4 37 1
14 {} {0.618205288723 0.572820109665 0.459173700739} Si6 38 1
14 {} {0.655319528629 0.723337709536 0.462102831307} Si7 39 1
8 {} {0.615971502417 0.581059071681 0.349504726983} O5 40 1
8 {} {0.637993871028 0.49809408319 0.483509795993} O6 41 1
6 {} {0.561066822674 0.578913839873 0.508253767997} C5 42 1
6 {} {0.60772912211 0.773788791047 0.506867609841} C6 43 1
8 {} {0.651238523716 0.712465197966 0.351611042227} O7 44 1
8 {} {0.702887267151 0.764815030898 0.477759971447} O8 45 1
14 {} {0.648547746496 0.420227241499 0.455578842256} Si8 46 1
7 {} {0.603173924469 0.368049161288 0.473632992817} N4 47 1
14 {} {0.583597605883 0.318846001546 0.385116503816} Si9 48 1
14 {} {0.578501551965 0.364625851459 0.580117909224} Si10 49 1
7 {} {0.6136690521 0.383412867632 0.66709383752} N5 50 1
7 {} {0.618614645739 0.256132534303 0.347781610521} N6 51 1
1 {} {0.653586758395 0.638219890146 0.580107191517} H22 52 1
1 {} {0.69175732477 0.61798335358 0.494519134327} H23 53 1
1 {} {0.628220856605 0.62342587953 0.327608600099} H24 54 1
1 {} {0.561160702161 0.569021084162 0.580413631775} H25 55 1
1 {} {0.538984632041 0.541963303477 0.476478990756} H26 56 1
1 {} {0.546605616264 0.628856603019 0.497348594982} H27 57 1
1 {} {0.606977582883 0.82420566167 0.477489793597} H28 58 1
1 {} {0.60980780139 0.77929429093 0.579811134604} H29 59 1
1 {} {0.575655861952 0.749628960065 0.491736076064} H30 60 1
1 {} {0.659112938242 0.749947898434 0.313683717771} H31 61 1
1 {} {0.70327027018 0.799749607724 0.522501240905} H32 62 1
1 {} {0.660048225438 0.415135718898 0.358824327204} H33 63 1
1 {} {0.687713470696 0.399773949783 0.510377955541} H34 64 1
1 {} {0.541815600999 0.286853618777 0.417960732444} H35 65 1
1 {} {0.575441284389 0.361655680775 0.305506739529} H36 66 1
1 {} {0.541255479214 0.413947553136 0.586333897759} H37 67 1
1 {} {0.561346835635 0.295168060223 0.591762736429} H38 68 1
1 {} {0.620256626721 0.43203674129 0.681910894184} H39 69 1
1 {} {0.640714265524 0.354382337624 0.680199186912} H40 70 1
1 {} {0.643195427011 0.26716118865 0.303462394285} H41 71 1
1 {} {0.628133087713 0.218262852568 0.388937074775} 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