./iterations/neb0_image09_iter13.sci output for 41: 3.3A-->1.3A (Job 121) O-H...N hydrogen bond by TSA-OH, TSA-NH2 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image09
@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
7 {} {0.30446238339 0.447288269801 0.518518027096} N1 1 1
14 {} {0.370284661157 0.563477116752 0.542202220004} Si1 2 1
14 {} {0.189587569192 0.458692404473 0.49442898823} Si2 3 1
14 {} {0.350002345036 0.312734797255 0.523803342923} Si3 4 1
8 {} {0.438669327467 0.592649191462 0.436659136503} O 5 1
1 {} {0.31415676971 0.663354848793 0.553117128224} H1 6 1
1 {} {0.432877408546 0.543970025051 0.636362533237} H2 7 1
1 {} {0.1656042306 0.579279824541 0.491759937966} H3 8 1
1 {} {0.13867409959 0.401435661703 0.584620140595} H4 9 1
1 {} {0.165498720592 0.405983817192 0.385814267131} H5 10 1
1 {} {0.411995005206 0.292276318337 0.428495986761} H6 11 1
1 {} {0.273980633515 0.232918371442 0.515746413894} H7 12 1
1 {} {0.39961073236 0.295193220577 0.630045890312} H8 13 1
1 {} {0.421558511567 0.605771230149 0.360930959604} H10 14 1
7 {} {0.730751951419 0.503825832851 0.551731081314} N3 15 1
14 {} {0.69348663536 0.485021848051 0.415161328789} Si4 16 1
14 {} {0.833699010844 0.564951166863 0.579068047286} Si5 17 1
14 {} {0.666201929041 0.453031890208 0.661970808407} Si6 18 1
7 {} {0.581846111637 0.456767705571 0.418803418389} N4 19 1
1 {} {0.715905026836 0.588937258477 0.352652260036} H11 20 1
1 {} {0.733778224509 0.386166377547 0.360395327904} H12 21 1
1 {} {0.878313145062 0.58761732647 0.469997966253} H13 22 1
1 {} {0.892053223178 0.489423805277 0.64596377536} H14 23 1
1 {} {0.824895606686 0.672280956519 0.641277860314} H15 24 1
1 {} {0.582946245982 0.518430997403 0.680817875429} H16 25 1
1 {} {0.722403886932 0.46390397127 0.764577373396} H17 26 1
1 {} {0.641590894607 0.333334739115 0.647527398679} H18 27 1
1 {} {0.554629460492 0.387196695037 0.385699150915} H19 28 1
1 {} {0.53497019793 0.517052681277 0.428271909663} H20 29 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} {15 12 12 90 90 90} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{15 0 0} {0 12 0} {0 0 12}} {{0.0666666666667 0 0} {0 0.0833333333333 0} {0 0 0.0833333333333}}
@end
@Columns AsymmetricBond
Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key int 0
Order int 0
@end
@data
27 18 0 0
2 0 0 0
15 14 0 0
10 3 0 0
6 1 0 0
26 17 0 0
7 2 0 0
8 2 0 0
21 16 0 0
28 18 0 0
9 2 0 0
20 15 0 0
19 15 0 0
1 0 0 0
4 1 0 0
5 1 0 0
25 17 0 0
18 15 0 0
13 4 0 0
3 0 0 0
16 14 0 0
17 14 0 0
12 3 0 0
24 17 0 0
23 16 0 0
11 3 0 0
22 16 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 27 18 {0 0 0} 0
1 0 2 {0 0 0} 0
2 14 15 {0 0 0} 0
3 3 10 {0 0 0} 0
4 1 6 {0 0 0} 0
5 26 17 {0 0 0} 0
6 7 2 {0 0 0} 0
7 8 2 {0 0 0} 0
8 16 21 {0 0 0} 0
9 28 18 {0 0 0} 0
10 9 2 {0 0 0} 0
11 15 20 {0 0 0} 0
12 15 19 {0 0 0} 0
13 0 1 {0 0 0} 0
14 4 1 {0 0 0} 0
15 1 5 {0 0 0} 0
16 17 25 {0 0 0} 0
17 15 18 {0 0 0} 0
18 4 13 {0 0 0} 0
19 3 0 {0 0 0} 0
20 16 14 {0 0 0} 0
21 14 17 {0 0 0} 0
22 3 12 {0 0 0} 0
23 17 24 {0 0 0} 0
24 16 23 {0 0 0} 0
25 11 3 {0 0 0} 0
26 22 16 {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