iterations/neb0_image06_iter50.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_image06
@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 {} {0.216612819821 0.526577808025 0.328107883503} C1 1 1
14 {} {0.270447726751 0.489411481556 0.286557913126} Si1 2 1
14 {} {0.169995732006 0.535014636836 0.24752029901} Si2 3 1
8 {} {0.282958151829 0.520847654345 0.187533576868} O1 4 1
8 {} {0.309515846965 0.511448627587 0.357989522387} O2 5 1
6 {} {0.268803113771 0.39603759577 0.28048314845} C2 6 1
6 {} {0.138554231371 0.455309631036 0.229650480784} C3 7 1
8 {} {0.194537690635 0.561826247235 0.153912041814} O3 8 1
8 {} {0.134532268772 0.595464969588 0.275669297319} O4 9 1
14 {} {0.36140362543 0.539146398903 0.3623331211} Si3 10 1
7 {} {0.394558891523 0.474045795474 0.402344361145} N1 11 1
14 {} {0.446832827011 0.472277033303 0.351646762942} Si4 12 1
14 {} {0.376027929934 0.42112182982 0.487611480698} Si5 13 1
7 {} {0.347004886035 0.459112333933 0.573674551664} N2 14 1
7 {} {0.459123208352 0.558044715588 0.342079757409} N3 15 1
1 {} {0.205226561788 0.49809818666 0.386916956279} H1 16 1
1 {} {0.224827168777 0.577382171817 0.352061134666} H2 17 1
1 {} {0.257835450117 0.542735062578 0.15772504674} H3 18 1
1 {} {0.263533330338 0.372943935154 0.346155418846} H4 19 1
1 {} {0.30048413215 0.376969106865 0.253658393953} H5 20 1
1 {} {0.242015310832 0.379368180405 0.235589622229} H6 21 1
1 {} {0.111990934993 0.461734877709 0.17980635301} H7 22 1
1 {} {0.122929571949 0.437977603388 0.291934588327} H8 23 1
1 {} {0.160627688965 0.415065651005 0.206236730966} H9 24 1
1 {} {0.175809428528 0.584279014398 0.1103827386} H10 25 1
1 {} {0.106133744433 0.582589578902 0.301609026505} H11 26 1
1 {} {0.377606437208 0.558771953096 0.272799246719} H12 27 1
1 {} {0.361262156288 0.597582297108 0.424489567485} H13 28 1
1 {} {0.47520616882 0.429091085683 0.41015614528} H14 29 1
1 {} {0.450382983897 0.445982688661 0.259202182275} H15 30 1
1 {} {0.344336322655 0.370916395158 0.448629627593} H16 31 1
1 {} {0.415915811998 0.387517429691 0.526646480913} H17 32 1
1 {} {0.315535816508 0.476110792793 0.562166847255} H18 33 1
1 {} {0.362852563516 0.490327612081 0.617125604675} H19 34 1
1 {} {0.489618670006 0.564846354211 0.317157496022} H20 35 1
1 {} {0.456051242096 0.581521896831 0.404587863692} H21 36 1
6 {} {0.648795770839 0.640755900028 0.484231825947} C4 37 1
14 {} {0.608647543032 0.577126657187 0.441483003543} Si6 38 1
14 {} {0.642138679522 0.726618340222 0.438258271897} Si7 39 1
8 {} {0.598944022248 0.585514929692 0.334644438574} O5 40 1
8 {} {0.627009582066 0.500803560116 0.460268772607} O6 41 1
6 {} {0.555505674211 0.582521694815 0.503188299583} C5 42 1
6 {} {0.59360903775 0.776077926936 0.483238552267} C6 43 1
8 {} {0.637998434295 0.714976510635 0.328130161494} O7 44 1
8 {} {0.689193697819 0.770145468779 0.45372850743} O8 45 1
14 {} {0.635029748371 0.42247420305 0.433258649245} Si8 46 1
7 {} {0.588820349062 0.370424666847 0.44954518526} N4 47 1
14 {} {0.569459484018 0.321837112674 0.362599893788} Si9 48 1
14 {} {0.564527223427 0.367139526823 0.558678172152} Si10 49 1
7 {} {0.600374852748 0.386247603455 0.644219869637} N5 50 1
7 {} {0.603880237522 0.258770976376 0.32406313771} N6 51 1
1 {} {0.641592576379 0.641440779434 0.556381318032} H22 52 1
1 {} {0.683623973391 0.624931695676 0.473538823074} H23 53 1
1 {} {0.6122805008 0.624513198095 0.306122297404} H24 54 1
1 {} {0.557133417354 0.580007972639 0.577063691982} H25 55 1
1 {} {0.540586477304 0.536632187629 0.476997211721} H26 56 1
1 {} {0.536667611036 0.625956065858 0.483336614241} H27 57 1
1 {} {0.59275627401 0.826754560051 0.453982526876} H28 58 1
1 {} {0.595745103368 0.781948878667 0.556261530057} H29 59 1
1 {} {0.561272626667 0.752410647612 0.468526515829} H30 60 1
1 {} {0.644867996854 0.75242856759 0.289541320376} H31 61 1
1 {} {0.689060464912 0.803747363714 0.50009545618} H32 62 1
1 {} {0.645743686487 0.417391512876 0.335368539835} H33 63 1
1 {} {0.673997587981 0.401710550745 0.487425497128} H34 64 1
1 {} {0.527579257768 0.28932556666 0.395259674681} H35 65 1
1 {} {0.561263882322 0.364438624419 0.282752983289} H36 66 1
1 {} {0.527050078422 0.416378702218 0.565648644885} H37 67 1
1 {} {0.547055714727 0.297468954813 0.56889965796} H38 68 1
1 {} {0.605642023025 0.433774268313 0.659196115422} H39 69 1
1 {} {0.626290432145 0.357463565912 0.657391190683} H40 70 1
1 {} {0.628810703854 0.269619311675 0.2796077015} H41 71 1
1 {} {0.613632733631 0.220026332706 0.364722571148} 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