./neb0_image07_initial.sci output for 42: 3.3A-->1.3A 712(amd-3) Si-CH3H...HO-Si two dimer closed (TSS for CH3...OH)
Status:
running
#MD System 2.0
@Title neb0_image07
@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 {} {0.369422972885 0.575334135668 0.411706259616} C1 1 1
14 {} {0.346136607169 0.548682555249 0.522396816904} Si1 2 1
14 {} {0.431070260658 0.586147256006 0.407289549259} Si2 3 1
8 {} {0.359282861253 0.605429031415 0.598404187402} O1 4 1
8 {} {0.291138613778 0.546798188655 0.515457012857} O2 5 1
6 {} {0.365075932522 0.463469162127 0.557075409108} C2 6 1
6 {} {0.462316647425 0.505961190646 0.392614241057} C3 7 1
8 {} {0.444014290581 0.621155938819 0.506148697374} O3 8 1
8 {} {0.444106827509 0.637506306793 0.324177771829} O4 9 1
14 {} {0.24075474575 0.551414593012 0.556675705293} Si3 10 1
7 {} {0.221042402465 0.473319648365 0.590823328194} N1 11 1
14 {} {0.198589221717 0.465035549343 0.698277332466} Si4 12 1
14 {} {0.221606722712 0.405621513061 0.515791080397} Si5 13 1
7 {} {0.215547409563 0.427046960904 0.405447065817} N2 14 1
7 {} {0.148162773025 0.504084321655 0.718346781382} N3 15 1
1 {} {0.359408053528 0.53958580316 0.359384863462} H1 16 1
1 {} {0.353791286022 0.623688236184 0.394691790001} H2 17 1
1 {} {0.389151845186 0.623862125931 0.588780794975} H3 18 1
1 {} {0.356358194888 0.424898674675 0.50775274298} H4 19 1
1 {} {0.349370844194 0.449679733632 0.620795937182} H5 20 1
1 {} {0.401416990244 0.462264078212 0.567058505674} H6 21 1
1 {} {0.498405115362 0.515554210303 0.389451293966} H7 22 1
1 {} {0.452727884462 0.481671616808 0.329606585154} H8 23 1
1 {} {0.45619578695 0.470379220413 0.44710284241} H9 24 1
1 {} {0.474762099637 0.635765692645 0.512379454576} H10 25 1
1 {} {0.476079307678 0.640362534932 0.312825459958} H11 26 1
1 {} {0.239005967068 0.595629000749 0.636933318443} H12 27 1
1 {} {0.211873773202 0.579564989842 0.485020874573} H13 28 1
1 {} {0.191873501103 0.391956215029 0.712555389536} H14 29 1
1 {} {0.230129544764 0.494236992943 0.764303070283} H15 30 1
1 {} {0.264917615039 0.369133965882 0.521604174896} H16 31 1
1 {} {0.184033464497 0.360937866655 0.54235573148} H17 32 1
1 {} {0.24253996578 0.441476941463 0.369269373989} H18 33 1
1 {} {0.187508167119 0.450210296453 0.383131683677} H19 34 1
1 {} {0.14738264581 0.553671139607 0.733447436903} H20 35 1
1 {} {0.120113883391 0.490343230066 0.68486227576} H21 36 1
6 {} {0.62139484376 0.617348337739 0.351302179045} C4 37 1
14 {} {0.578308970203 0.554829105129 0.388697878984} Si6 38 1
14 {} {0.615752017778 0.705822704691 0.387775019152} Si7 39 1
8 {} {0.528028531222 0.590466504081 0.38328557306} O5 40 1
8 {} {0.579077360887 0.490343199477 0.321601372072} O6 41 1
6 {} {0.589357572026 0.522872298606 0.503591617707} C5 42 1
6 {} {0.633901044636 0.722886154032 0.504998238057} C6 43 1
8 {} {0.560898940552 0.720661574067 0.376234758966} O7 44 1
8 {} {0.643609147883 0.755131250435 0.317967439496} O8 45 1
14 {} {0.572676384292 0.429941451794 0.248693937658} Si8 46 1
7 {} {0.58517110822 0.351881221101 0.291681187015} N4 47 1
14 {} {0.541556685059 0.295542290836 0.315105925332} Si9 48 1
14 {} {0.639716296389 0.326531332523 0.31690972472} Si10 49 1
7 {} {0.680821865696 0.37262771676 0.265822834093} N5 50 1
7 {} {0.517534849883 0.252368981692 0.228296983242} N6 51 1
1 {} {0.654811559685 0.599004841192 0.370082178431} H22 52 1
1 {} {0.620660532611 0.618137313222 0.277626169337} H23 53 1
1 {} {0.530269600959 0.639517542424 0.378340640961} H24 54 1
1 {} {0.62147710103 0.496301850754 0.506266998535} H25 55 1
1 {} {0.563268531247 0.487320781156 0.523918186099} H26 56 1
1 {} {0.5902806515 0.563384292641 0.553195007868} H27 57 1
1 {} {0.628642258465 0.775658956716 0.523175509495} H28 58 1
1 {} {0.66949444665 0.711490049816 0.514376365693} H29 59 1
1 {} {0.614924703397 0.692331959519 0.55275738646} H30 60 1
1 {} {0.550471057547 0.766525389749 0.373387001807} H31 61 1
1 {} {0.661434969839 0.790898432454 0.343069056403} H32 62 1
1 {} {0.525022061038 0.428057665079 0.219957369875} H33 63 1
1 {} {0.601882459833 0.446028445255 0.171173508099} H34 64 1
1 {} {0.561515990342 0.244875553186 0.376375532091} H35 65 1
1 {} {0.504813131208 0.333546990544 0.358427316887} H36 66 1
1 {} {0.649013678873 0.332583014926 0.414419974356} H37 67 1
1 {} {0.643501475386 0.255103180565 0.288854788502} H38 68 1
1 {} {0.693996859183 0.413521605924 0.29610324003} H39 69 1
1 {} {0.683766898726 0.375696356935 0.198449689164} H40 70 1
1 {} {0.495480075663 0.275788884442 0.187298656973} H41 71 1
1 {} {0.53507443883 0.217030104453 0.194387537723} 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
20 5 0 0
19 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 20 {0 0 0} 0
28 5 19 {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