iterations/neb0_image04_iter71.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_image04
@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 {} {0.205854907479 0.528425609101 0.317286408734} C1 1 1
14 {} {0.260156080467 0.493521904016 0.271686653147} Si1 2 1
14 {} {0.160153924468 0.537357944418 0.233013612009} Si2 3 1
8 {} {0.277208433981 0.542155216865 0.184427152097} O1 4 1
8 {} {0.302137216831 0.505209778805 0.345826569612} O2 5 1
6 {} {0.259563068302 0.400735261729 0.259770547129} C2 6 1
6 {} {0.128368839225 0.457097416608 0.213574458369} C3 7 1
8 {} {0.185587379669 0.560821840525 0.137631791501} O3 8 1
8 {} {0.123698238076 0.600195689816 0.249454873925} O4 9 1
14 {} {0.353588273849 0.538412212048 0.346961622001} Si3 10 1
7 {} {0.391694700499 0.479835199246 0.393490883276} N1 11 1
14 {} {0.452163062788 0.480547782079 0.374182619563} Si4 12 1
14 {} {0.367402703916 0.423656006706 0.476234705792} Si5 13 1
7 {} {0.339145910272 0.465543565281 0.55578990098} N2 14 1
7 {} {0.49818924495 0.54930951051 0.423101125192} N3 15 1
1 {} {0.194218412361 0.497118675738 0.37406294162} H1 16 1
1 {} {0.212267297553 0.580129562017 0.342568418523} H2 17 1
1 {} {0.247643949513 0.547260323036 0.145409226615} H3 18 1
1 {} {0.25603413319 0.380972648401 0.328018261522} H4 19 1
1 {} {0.29202834919 0.384041485302 0.233818074018} H5 20 1
1 {} {0.232747077242 0.382185372472 0.217934045852} H6 21 1
1 {} {0.101270995953 0.460479623018 0.162547192904} H7 22 1
1 {} {0.113668336736 0.436044164317 0.275439076616} H8 23 1
1 {} {0.153435889377 0.420318717625 0.188434491916} H9 24 1
1 {} {0.169084023418 0.582520558457 0.0942130620033} H10 25 1
1 {} {0.0966795842027 0.594658139243 0.279365871722} H11 26 1
1 {} {0.370044550069 0.558006632092 0.251108932484} H12 27 1
1 {} {0.352637167208 0.59940354671 0.403986780617} H13 28 1
1 {} {0.467877012255 0.404632648707 0.421998976116} H14 29 1
1 {} {0.454096956688 0.491084891803 0.271422161978} H15 30 1
1 {} {0.335919072476 0.378286608002 0.428479727527} H16 31 1
1 {} {0.405920018457 0.390095972759 0.511332704778} H17 32 1
1 {} {0.306909913732 0.479866297839 0.546453498228} H18 33 1
1 {} {0.358125407015 0.489585277778 0.600354976928} H19 34 1
1 {} {0.49642073248 0.589709195895 0.318604697842} H20 35 1
1 {} {0.522079947923 0.565262833972 0.480277575882} H21 36 1
6 {} {0.638768351793 0.632734328737 0.500279007964} C4 37 1
14 {} {0.601437157611 0.567697923673 0.432472536609} Si6 38 1
14 {} {0.647158576748 0.719963697844 0.457354763501} Si7 39 1
8 {} {0.625787148543 0.57464986603 0.316288956584} O5 40 1
8 {} {0.621053542896 0.496073190448 0.472374166673} O6 41 1
6 {} {0.535407518561 0.579079127439 0.452027746151} C5 42 1
6 {} {0.603359422264 0.773257551643 0.504844211691} C6 43 1
8 {} {0.639411141289 0.71380652284 0.348026456941} O7 44 1
8 {} {0.697329556786 0.751810727494 0.474063286035} O8 45 1
14 {} {0.641598307353 0.41835080924 0.443329207862} Si8 46 1
7 {} {0.598485336707 0.365023532673 0.467319841456} N4 47 1
14 {} {0.578789324865 0.316326811345 0.379119484172} Si9 48 1
14 {} {0.574509666453 0.368756292827 0.571101125843} Si10 49 1
7 {} {0.607670977039 0.383463906652 0.656121713667} N5 50 1
7 {} {0.616226981427 0.253626503459 0.344424128995} N6 51 1
1 {} {0.641426535381 0.635444083652 0.575456891966} H22 52 1
1 {} {0.669423594092 0.601912371516 0.483737330767} H23 53 1
1 {} {0.630147515419 0.631361948736 0.316204026484} H24 54 1
1 {} {0.532424533957 0.547285417871 0.51903353154} H25 55 1
1 {} {0.49824893094 0.565642626977 0.407164581857} H26 56 1
1 {} {0.532189117845 0.645294548842 0.466933567007} H27 57 1
1 {} {0.602895010032 0.822432925813 0.472785671139} H28 58 1
1 {} {0.60402064341 0.77744250171 0.579009951195} H29 59 1
1 {} {0.572723068358 0.745847924473 0.485386664014} H30 60 1
1 {} {0.653532310379 0.751096338236 0.312787760544} H31 61 1
1 {} {0.699157318693 0.795980118033 0.513812805755} H32 62 1
1 {} {0.654733975251 0.415031056454 0.349402424525} H33 63 1
1 {} {0.68132528012 0.402306828181 0.497743586773} H34 64 1
1 {} {0.538334368868 0.284844851912 0.411652820783} H35 65 1
1 {} {0.571533193167 0.359279170071 0.300998617158} H36 66 1
1 {} {0.537826061619 0.422225525869 0.571619597017} H37 67 1
1 {} {0.553938548988 0.29909285797 0.585525230426} H38 68 1
1 {} {0.617126364891 0.431000498703 0.6781006173} H39 69 1
1 {} {0.636168994193 0.353776817521 0.671096001936} H40 70 1
1 {} {0.641717317761 0.268820573402 0.302377166778} H41 71 1
1 {} {0.627771710115 0.22207542798 0.391569007992} 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