./neb0_image09_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_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 {} {0.303873301956 0.448925881834 0.518662730924} N1 1 1
14 {} {0.372530871736 0.563803766423 0.539275754964} Si1 2 1
14 {} {0.188688766804 0.459471541328 0.494629314775} Si2 3 1
14 {} {0.348873961115 0.31373687995 0.523729906553} Si3 4 1
8 {} {0.445529284291 0.583459402763 0.43607841579} O 5 1
1 {} {0.314054684386 0.66339562178 0.552274681507} H1 6 1
1 {} {0.431801208586 0.544669800864 0.636739415471} H2 7 1
1 {} {0.16444405521 0.580036769452 0.491952415396} H3 8 1
1 {} {0.137534290097 0.402197329518 0.584797086756} H4 9 1
1 {} {0.164351175494 0.406849964525 0.385900308254} H5 10 1
1 {} {0.411109452218 0.293223730819 0.428683824146} H6 11 1
1 {} {0.272865542804 0.233637985014 0.515742036194} H7 12 1
1 {} {0.398485194553 0.296021760457 0.630124595083} H8 13 1
1 {} {0.422471593606 0.60501574741 0.363582799198} H10 14 1
7 {} {0.731442862675 0.502865499314 0.551729998508} N3 15 1
14 {} {0.691915979195 0.485451894853 0.415410749958} Si4 16 1
14 {} {0.834593525012 0.564100648299 0.578913855094} Si5 17 1
14 {} {0.66693569997 0.452327103567 0.66222010471} Si6 18 1
7 {} {0.579441508636 0.460356646501 0.418689291709} N4 19 1
1 {} {0.716819652075 0.588411216798 0.352312913191} H11 20 1
1 {} {0.733076045866 0.385841261499 0.360936561197} H12 21 1
1 {} {0.87932645987 0.586796079166 0.469820619212} H13 22 1
1 {} {0.893028679886 0.488545556292 0.645942884675} H14 23 1
1 {} {0.825805988903 0.671600192952 0.641164858155} H15 24 1
1 {} {0.583582498784 0.517882305081 0.680569154879} H16 25 1
1 {} {0.723545919866 0.463210924528 0.764557602852} H17 26 1
1 {} {0.642639669648 0.332489768765 0.647203142498} H18 27 1
1 {} {0.554272825232 0.388797861608 0.386346565094} H19 28 1
1 {} {0.531393251966 0.519845206532 0.428428983674} 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