./neb0_image05_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_image05
@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 {} {0.280186690184 0.466474625622 0.520772919094} N1 1 1
14 {} {0.348844259964 0.581352510211 0.541385943134} Si1 2 1
14 {} {0.165002155032 0.477020285116 0.496739502945} Si2 3 1
14 {} {0.325187349343 0.331285623738 0.525840094723} Si3 4 1
8 {} {0.421842672519 0.601008146551 0.43818860396} O 5 1
1 {} {0.290368072614 0.680944365568 0.554384869677} H1 6 1
1 {} {0.408114596814 0.562218544652 0.638849603641} H2 7 1
1 {} {0.140757443438 0.59758551324 0.494062603566} H3 8 1
1 {} {0.113847678325 0.419746073306 0.586907274926} H4 9 1
1 {} {0.140664563722 0.424398708313 0.388010496424} H5 10 1
1 {} {0.387422840446 0.310772474607 0.430794012316} H6 11 1
1 {} {0.249178931032 0.251186728802 0.517852224364} H7 12 1
1 {} {0.374798582781 0.313570504245 0.632234783253} H8 13 1
1 {} {0.398784981834 0.622564491198 0.365692987368} H10 14 1
7 {} {0.753550366995 0.486486671778 0.549760489549} N3 15 1
14 {} {0.714023483515 0.469073067317 0.413441240999} Si4 16 1
14 {} {0.856701029332 0.547721820763 0.576944346135} Si5 17 1
14 {} {0.68904320429 0.435948276031 0.660250595751} Si6 18 1
7 {} {0.601549012956 0.443977818965 0.41671978275} N4 19 1
1 {} {0.738927156395 0.572032389262 0.350343404232} H11 20 1
1 {} {0.755183550186 0.369462433963 0.358967052238} H12 21 1
1 {} {0.90143396419 0.57041725163 0.467851110253} H13 22 1
1 {} {0.915136184206 0.472166728756 0.643973375716} H14 23 1
1 {} {0.847913493223 0.655221365416 0.639195349196} H15 24 1
1 {} {0.605690003104 0.501503477545 0.67859964592} H16 25 1
1 {} {0.745653424186 0.446832096992 0.762588093893} H17 26 1
1 {} {0.664747173968 0.316110941229 0.645233633539} H18 27 1
1 {} {0.576380329552 0.372419034072 0.384377056135} H19 28 1
1 {} {0.553500756286 0.503466378996 0.426459474715} 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