./neb0_image03_initial.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_image03
@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 {} {0.268343384298 0.475248997516 0.521828013179} N1 1 1
14 {} {0.337000954078 0.590126882105 0.542441037219} Si1 2 1
14 {} {0.153158849146 0.48579465701 0.49779459703} Si2 3 1
14 {} {0.313344043457 0.340059995632 0.526895188808} Si3 4 1
8 {} {0.409999366633 0.609782518445 0.439243698045} O 5 1
1 {} {0.278524766728 0.689718737462 0.555439963762} H1 6 1
1 {} {0.396271290928 0.570992916546 0.639904697726} H2 7 1
1 {} {0.128914137552 0.606359885134 0.495117697651} H3 8 1
1 {} {0.102004372439 0.4285204452 0.587962369011} H4 9 1
1 {} {0.128821257836 0.433173080207 0.389065590509} H5 10 1
1 {} {0.37557953456 0.319546846501 0.431849106401} H6 11 1
1 {} {0.237335625146 0.259961100696 0.518907318449} H7 12 1
1 {} {0.362955276895 0.322344876139 0.633289877338} H8 13 1
1 {} {0.386941675948 0.631338863092 0.366748081453} H10 14 1
7 {} {0.764604119156 0.478297258011 0.54877573507} N3 15 1
14 {} {0.725077235676 0.46088365355 0.41245648652} Si4 16 1
14 {} {0.867754781493 0.539532406996 0.575959591656} Si5 17 1
14 {} {0.700096956451 0.427758862264 0.659265841272} Si6 18 1
7 {} {0.612602765117 0.435788405198 0.415735028271} N4 19 1
1 {} {0.749980908556 0.563842975495 0.349358649753} H11 20 1
1 {} {0.766237302347 0.361273020196 0.357982297759} H12 21 1
1 {} {0.912487716351 0.562227837863 0.466866355774} H13 22 1
1 {} {0.926189936367 0.463977314989 0.642988621237} H14 23 1
1 {} {0.858967245384 0.647031951649 0.638210594717} H15 24 1
1 {} {0.616743755265 0.493314063778 0.677614891441} H16 25 1
1 {} {0.756707176347 0.438642683225 0.761603339414} H17 26 1
1 {} {0.675800926129 0.307921527462 0.64424887906} H18 27 1
1 {} {0.587434081713 0.364229620305 0.383392301656} H19 28 1
1 {} {0.564554508447 0.495276965229 0.425474720236} 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