iterations/neb0_image03_iter65.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_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 {} {0.208307285477 0.528120317109 0.313658077105} C1 1 1
14 {} {0.261762546044 0.490278303417 0.271889421168} Si1 2 1
14 {} {0.161451742068 0.536608630068 0.233150772135} Si2 3 1
8 {} {0.273898843956 0.520868740455 0.172435494627} O1 4 1
8 {} {0.302047135054 0.511895152622 0.342157723729} O2 5 1
6 {} {0.259514550365 0.397198032374 0.266499858378} C2 6 1
6 {} {0.129539862792 0.457253358929 0.215269437579} C3 7 1
8 {} {0.185695100867 0.562918009905 0.138823581361} O3 8 1
8 {} {0.126328825396 0.597513750473 0.261989695977} O4 9 1
14 {} {0.353191346799 0.540806973235 0.348908691551} Si3 10 1
7 {} {0.38774361529 0.477501222306 0.390291801303} N1 11 1
14 {} {0.441448229141 0.474946893318 0.346227115457} Si4 12 1
14 {} {0.367601075743 0.422966905333 0.472997143201} Si5 13 1
7 {} {0.338183902707 0.460517910441 0.558355850476} N2 14 1
7 {} {0.461686755526 0.555833161821 0.348806805161} N3 15 1
1 {} {0.196586136069 0.50006381982 0.37255072547} H1 16 1
1 {} {0.216197686559 0.579065129782 0.337225964293} H2 17 1
1 {} {0.248965874238 0.5436896082 0.143285424813} H3 18 1
1 {} {0.254027989354 0.373949193978 0.332008669744} H4 19 1
1 {} {0.291085769599 0.377800488126 0.239619593764} H5 20 1
1 {} {0.23268340004 0.38080049913 0.221345061264} H6 21 1
1 {} {0.103146408183 0.464026009696 0.165023846729} H7 22 1
1 {} {0.113685634495 0.440039830241 0.27741253254} H8 23 1
1 {} {0.151482652188 0.416820674118 0.191877389135} H9 24 1
1 {} {0.166934160338 0.586082879478 0.096125871292} H10 25 1
1 {} {0.0977881847059 0.584522457074 0.286719617014} H11 26 1
1 {} {0.370062782794 0.561587726453 0.259769793541} H12 27 1
1 {} {0.351850463588 0.599071273059 0.410914330558} H13 28 1
1 {} {0.466475056385 0.423955566809 0.39937052495} H14 29 1
1 {} {0.443190594421 0.455265161353 0.250304666124} H15 30 1
1 {} {0.336292426362 0.373880462492 0.432522780122} H16 31 1
1 {} {0.407121084561 0.388832876784 0.511896598927} H17 32 1
1 {} {0.306619161983 0.476788873078 0.546530921872} H18 33 1
1 {} {0.353804736608 0.491784912402 0.601738747645} H19 34 1
1 {} {0.487200031388 0.56874688592 0.307457827863} H20 35 1
1 {} {0.465229204343 0.578997539223 0.40887393375} H21 36 1
6 {} {0.65377772688 0.638754222032 0.498333711529} C4 37 1
14 {} {0.614097800201 0.574430640986 0.452712359434} Si6 38 1
14 {} {0.650688921745 0.725151436003 0.45313196149} Si7 39 1
8 {} {0.608584037537 0.583119811695 0.343264317344} O5 40 1
8 {} {0.634208914254 0.499937927299 0.475153045961} O6 41 1
6 {} {0.557729051083 0.579849889676 0.504925928232} C5 42 1
6 {} {0.602614320928 0.775127431087 0.497430818029} C6 43 1
8 {} {0.647348291675 0.713299712981 0.342709618857} O7 44 1
8 {} {0.697866774617 0.767441745344 0.469419386349} O8 45 1
14 {} {0.643592947302 0.421663382392 0.448083425282} Si8 46 1
7 {} {0.597835522626 0.369260320529 0.464362901059} N4 47 1
14 {} {0.578026544216 0.320665705862 0.377062002999} Si9 48 1
14 {} {0.573349361796 0.365452772028 0.572749954041} Si10 49 1
7 {} {0.608148544682 0.384659160596 0.656834809286} N5 50 1
7 {} {0.612380295054 0.25691050839 0.337640830007} N6 51 1
1 {} {0.649375587877 0.639983559338 0.57134893733} H22 52 1
1 {} {0.688074140461 0.620808881205 0.485909669901} H23 53 1
1 {} {0.622238803978 0.623936728086 0.319259144} H24 54 1
1 {} {0.558208680761 0.572227077628 0.577633123225} H25 55 1
1 {} {0.537069492299 0.540269965589 0.47512039592} H26 56 1
1 {} {0.541931211668 0.628213838676 0.490940917915} H27 57 1
1 {} {0.601589234786 0.825627568898 0.468310233959} H28 58 1
1 {} {0.604860184055 0.780748923299 0.570346393303} H29 59 1
1 {} {0.57049661135 0.750920633854 0.482942216158} H30 60 1
1 {} {0.654107465705 0.751005521009 0.304255787344} H31 61 1
1 {} {0.697910402236 0.802107915161 0.514540291433} H32 62 1
1 {} {0.654621520058 0.416255043689 0.350714301964} H33 63 1
1 {} {0.68257822322 0.400930470405 0.502467562208} H34 64 1
1 {} {0.536303349893 0.289100974304 0.410467259114} H35 65 1
1 {} {0.56987759419 0.363703106628 0.297535942624} H36 66 1
1 {} {0.535054640763 0.413549604372 0.579475600518} H37 67 1
1 {} {0.556417309492 0.295201898339 0.583818728172} H38 68 1
1 {} {0.614202091036 0.433573470445 0.673664215941} H39 69 1
1 {} {0.635414303718 0.355637766795 0.672076219612} H40 70 1
1 {} {0.636749719635 0.268268931079 0.293422715787} H41 71 1
1 {} {0.621518166524 0.218506871365 0.377707060014} 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