iterations/neb0_image06_iter29.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 {} {0.215746214328 0.526748440195 0.326969828035} C1 1 1
14 {} {0.269622668534 0.489714263319 0.285116453979} Si1 2 1
14 {} {0.169052175495 0.535219466617 0.246069880494} Si2 3 1
8 {} {0.282205713146 0.522555495054 0.187153934931} O1 4 1
8 {} {0.309444051453 0.510322609588 0.356134507358} O2 5 1
6 {} {0.267715609862 0.396533713765 0.278347402639} C2 6 1
6 {} {0.137483735639 0.455515121583 0.228241667119} C3 7 1
8 {} {0.193536070069 0.561292799199 0.15187949616} O3 8 1
8 {} {0.133634470424 0.596209140832 0.273181779899} O4 9 1
14 {} {0.360947543531 0.53913280693 0.361165260591} Si3 10 1
7 {} {0.395313886463 0.475637172142 0.402775826315} N1 11 1
14 {} {0.449208264172 0.474111195099 0.359457168923} Si4 12 1
14 {} {0.375285348047 0.421610501078 0.486085046019} Si5 13 1
7 {} {0.34622804338 0.459629346057 0.571506653082} N2 14 1
7 {} {0.468116724216 0.5558180967 0.361388881433} N3 15 1
1 {} {0.204116740591 0.498176637014 0.385465021803} H1 16 1
1 {} {0.223591539379 0.577600809547 0.351069844858} H2 17 1
1 {} {0.256735515946 0.542980615494 0.156595912291} H3 18 1
1 {} {0.262529040307 0.373507786109 0.344163806432} H4 19 1
1 {} {0.299426040886 0.377496238216 0.251544270064} H5 20 1
1 {} {0.240926820716 0.379548242058 0.23360128733} H6 21 1
1 {} {0.11094757765 0.461762561854 0.17822922785} H7 22 1
1 {} {0.121932511069 0.437854862053 0.290469164231} H8 23 1
1 {} {0.159840970936 0.415628569591 0.204670473729} H9 24 1
1 {} {0.174990107192 0.584222658299 0.108607801941} H10 25 1
1 {} {0.105260913594 0.583810999484 0.299217926825} H11 26 1
1 {} {0.377430664367 0.558978662987 0.271326993343} H12 27 1
1 {} {0.360033561455 0.597921698207 0.422558074697} H13 28 1
1 {} {0.474307322832 0.423324439318 0.413743129958} H14 29 1
1 {} {0.451954088785 0.454948536385 0.263007891617} H15 30 1
1 {} {0.343910951476 0.37248990047 0.445619118817} H16 31 1
1 {} {0.415001678657 0.387615011801 0.524989968585} H17 32 1
1 {} {0.314645285708 0.476191947425 0.560176428492} H18 33 1
1 {} {0.362276996162 0.49019691795 0.615265116177} H19 34 1
1 {} {0.494038857664 0.567899552724 0.320291491024} H20 35 1
1 {} {0.472364572113 0.5772281535 0.422466366615} H21 36 1
6 {} {0.64560866189 0.639619272746 0.485621850437} C4 37 1
14 {} {0.606348571731 0.575809074785 0.439221290115} Si6 38 1
14 {} {0.642255481916 0.725988431342 0.440563835544} Si7 39 1
8 {} {0.602033748134 0.583841977205 0.329507506615} O5 40 1
8 {} {0.625221057186 0.500401444263 0.461883212749} O6 41 1
6 {} {0.550279063068 0.581935419642 0.491692150421} C5 42 1
6 {} {0.59452316397 0.776140607637 0.485391105924} C6 43 1
8 {} {0.638065469053 0.714807467136 0.330160266588} O7 44 1
8 {} {0.689755765763 0.767393965203 0.456344898887} O8 45 1
14 {} {0.635377224615 0.422368715074 0.43407520473} Si8 46 1
7 {} {0.58995402214 0.370469962888 0.452467806478} N4 47 1
14 {} {0.570407444152 0.321125045829 0.363675309306} Si9 48 1
14 {} {0.565217769959 0.367050712035 0.558706020259} Si10 49 1
7 {} {0.600613565706 0.385871674925 0.6454152905} N5 50 1
7 {} {0.605360731802 0.258391165393 0.326174523946} N6 51 1
1 {} {0.640515117388 0.640578018861 0.558455229169} H22 52 1
1 {} {0.679650608389 0.620940395963 0.47334659889} H23 53 1
1 {} {0.614741260127 0.62558828041 0.3064142633} H24 54 1
1 {} {0.550143665905 0.573156294751 0.564137876347} H25 55 1
1 {} {0.530595301363 0.542147468357 0.459920089251} H26 56 1
1 {} {0.534481001566 0.630671654335 0.477726968096} H27 57 1
1 {} {0.593779167725 0.826575875792 0.456037118886} H28 58 1
1 {} {0.596610032002 0.781710304343 0.558320609218} H29 59 1
1 {} {0.562411583987 0.752086439515 0.470315693086} H30 60 1
1 {} {0.645854231481 0.752308236456 0.29219724839} H31 61 1
1 {} {0.690052043323 0.802287826798 0.501134283578} H32 62 1
1 {} {0.646815042321 0.417584756076 0.337346461396} H33 63 1
1 {} {0.674591020796 0.402250252461 0.48901336084} H34 64 1
1 {} {0.528663263396 0.289230855614 0.39667609294} H35 65 1
1 {} {0.562258002587 0.364120843998 0.284205962401} H36 66 1
1 {} {0.528118570151 0.416447166056 0.565564881837} H37 67 1
1 {} {0.548086972515 0.297640421289 0.570514594892} H38 68 1
1 {} {0.606977263664 0.434536381529 0.660746188511} H39 69 1
1 {} {0.627582533862 0.356656449766 0.658901096026} H40 70 1
1 {} {0.630003562626 0.269536923973 0.28203481399} H41 71 1
1 {} {0.614923607496 0.220598215286 0.367345269715} 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