./neb0_image04.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_image04
@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 {} {0.274217005462 0.471089637719 0.521443546913} N1 1 1
14 {} {0.343124078761 0.585826738448 0.541701869552} Si1 2 1
14 {} {0.159086056954 0.481596344484 0.497212865668} Si2 3 1
14 {} {0.319217841691 0.335934424541 0.526303544832} Si3 4 1
8 {} {0.416438175166 0.6046759518 0.438705356968} O 5 1
1 {} {0.28443292115 0.685191596135 0.555085626262} H1 6 1
1 {} {0.401994263569 0.566642595793 0.639320912578} H2 7 1
1 {} {0.134747232583 0.60208458313 0.49441804432} H3 8 1
1 {} {0.107865760722 0.424323552555 0.587236999041} H4 9 1
1 {} {0.134651416792 0.428807593182 0.388623618103} H5 10 1
1 {} {0.381409666006 0.315117701441 0.431292490228} H6 11 1
1 {} {0.243304799118 0.255753036055 0.518618236881} H7 12 1
1 {} {0.368761103989 0.318035233596 0.632625147262} H8 13 1
1 {} {0.393009189337 0.626848006027 0.366557163039} H10 14 1
7 {} {0.759043152641 0.482406526775 0.549238410724} N3 15 1
14 {} {0.719485635541 0.464977169804 0.413005723732} Si4 16 1
14 {} {0.862216591058 0.543564863425 0.576413486151} Si5 17 1
14 {} {0.694635528758 0.43178644427 0.659765308223} Si6 18 1
7 {} {0.606924493825 0.440006113621 0.416165382809} N4 19 1
1 {} {0.744566760045 0.567782373993 0.349863174865} H11 20 1
1 {} {0.760481459373 0.365393666474 0.358462562823} H12 21 1
1 {} {0.907048095895 0.5662752817 0.467405654458} H13 22 1
1 {} {0.92058357912 0.46795892352 0.643388608469} H14 23 1
1 {} {0.853482922503 0.650994442485 0.638714412342} H15 24 1
1 {} {0.61128561285 0.49730907592 0.677984843119} H16 25 1
1 {} {0.751245943753 0.442633924609 0.762048706396} H17 26 1
1 {} {0.670458623325 0.311933504524 0.64481187833} H18 27 1
1 {} {0.581621736137 0.368474767904 0.383961301726} H19 28 1
1 {} {0.559094317075 0.499544279567 0.426045686686} 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