iterations/neb0_image07_iter35.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_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 {} {0.22107692526 0.526100481181 0.335500673771} C1 1 1
14 {} {0.274544768685 0.488732529882 0.293768474327} Si1 2 1
14 {} {0.174572843601 0.534482338533 0.254836115438} Si2 3 1
8 {} {0.287254216063 0.519231488369 0.194582576168} O1 4 1
8 {} {0.31329907279 0.511781222846 0.365520186771} O2 5 1
6 {} {0.27333757963 0.395431107122 0.287934906806} C2 6 1
6 {} {0.143198448014 0.454693292224 0.237312451666} C3 7 1
8 {} {0.198987775655 0.561776136668 0.161534628968} O3 8 1
8 {} {0.13914507304 0.59437524609 0.283884456902} O4 9 1
14 {} {0.365257167923 0.538361673703 0.368585979799} Si3 10 1
7 {} {0.395745089697 0.470332049066 0.409091796081} N1 11 1
14 {} {0.443510834717 0.465908794458 0.343754906975} Si4 12 1
14 {} {0.379528488005 0.418982715941 0.496867387708} Si5 13 1
7 {} {0.350982285607 0.45781870506 0.582613842949} N2 14 1
7 {} {0.43718284712 0.564719976048 0.308650302428} N3 15 1
1 {} {0.209778543394 0.497329427993 0.394020028047} H1 16 1
1 {} {0.229654142351 0.57669403575 0.359513110438} H2 17 1
1 {} {0.262433692933 0.542027686518 0.164552090456} H3 18 1
1 {} {0.26804574655 0.37186558495 0.353241963919} H4 19 1
1 {} {0.304996514741 0.376042349098 0.261300071941} H5 20 1
1 {} {0.246569723649 0.378663308615 0.243018271381} H6 21 1
1 {} {0.116658694093 0.461099276742 0.187282355336} H7 22 1
1 {} {0.127540787514 0.437376795507 0.299726622381} H8 23 1
1 {} {0.165386609948 0.414467428809 0.214066595994} H9 24 1
1 {} {0.180006256335 0.583770656995 0.117511660845} H10 25 1
1 {} {0.110613240504 0.581523100748 0.309377251904} H11 26 1
1 {} {0.381336884145 0.557387342968 0.279671688625} H12 27 1
1 {} {0.366262052183 0.596404378549 0.431661601687} H13 28 1
1 {} {0.479553927376 0.435578121091 0.412242751182} H14 29 1
1 {} {0.453423542195 0.434858067741 0.256328714396} H15 30 1
1 {} {0.348438187678 0.368760637186 0.456551622887} H16 31 1
1 {} {0.420636818073 0.386466493734 0.533435518446} H17 32 1
1 {} {0.319959480366 0.475417145706 0.569664635137} H18 33 1
1 {} {0.367142178275 0.489470655025 0.624585093227} H19 34 1
1 {} {0.485893795751 0.559647703533 0.317011257734} H20 35 1
1 {} {0.425630948196 0.585752257337 0.373239841497} H21 36 1
6 {} {0.650136092169 0.643952378923 0.476576760724} C4 37 1
14 {} {0.612435506532 0.581333976246 0.442045996418} Si6 38 1
14 {} {0.638426255644 0.728682886245 0.430396737111} Si7 39 1
8 {} {0.591190756219 0.587918403413 0.334975797992} O5 40 1
8 {} {0.62459085152 0.501323252584 0.452622760703} O6 41 1
6 {} {0.56707889141 0.58928060318 0.524547500623} C5 42 1
6 {} {0.589252101867 0.776746915692 0.476484003751} C6 43 1
8 {} {0.632420626216 0.715961634936 0.320500635585} O7 44 1
8 {} {0.684956962195 0.772488815278 0.445096815468} O8 45 1
14 {} {0.630764827422 0.422492936307 0.426531959019} Si8 46 1
7 {} {0.584366729586 0.370934361991 0.44185992673} N4 47 1
14 {} {0.56525634416 0.32204863774 0.355351099257} Si9 48 1
14 {} {0.5603044092 0.367778925418 0.551866012323} Si10 49 1
7 {} {0.596126521701 0.386507137345 0.634137846436} N5 50 1
7 {} {0.599174345838 0.258076096496 0.315039360508} N6 51 1
1 {} {0.638144375188 0.641987472987 0.547370611542} H22 52 1
1 {} {0.684776506543 0.628902904381 0.467282433924} H23 53 1
1 {} {0.606124330972 0.624256141528 0.299676341218} H24 54 1
1 {} {0.56322091233 0.589272295062 0.598899741539} H25 55 1
1 {} {0.568239937349 0.525640460805 0.500782112631} H26 56 1
1 {} {0.538048390864 0.621467434724 0.484932345407} H27 57 1
1 {} {0.588370078758 0.827271148642 0.446690001061} H28 58 1
1 {} {0.591080708935 0.782956125048 0.549459055872} H29 59 1
1 {} {0.556848594295 0.753447983959 0.461370640467} H30 60 1
1 {} {0.639979791197 0.75293512517 0.281742480264} H31 61 1
1 {} {0.684725235203 0.805150248279 0.492291001214} H32 62 1
1 {} {0.641186972424 0.418404914542 0.327889635294} H33 63 1
1 {} {0.669830020279 0.402709089625 0.480693255028} H34 64 1
1 {} {0.5233922203 0.290233207491 0.388013699883} H35 65 1
1 {} {0.556769464161 0.36526587938 0.275849473704} H36 66 1
1 {} {0.523229361281 0.41733562662 0.562264146513} H37 67 1
1 {} {0.542640372896 0.297701531738 0.56198082689} H38 68 1
1 {} {0.601160308532 0.434811023317 0.652472986052} H39 69 1
1 {} {0.622959982568 0.357607271172 0.651124620151} H40 70 1
1 {} {0.6240539383 0.270333911134 0.272203126398} H41 71 1
1 {} {0.608829918823 0.220755926764 0.356344824449} 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