./neb0_image02.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_image02
@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 {} {0.262422237607 0.479808396629 0.522492376996} N1 1 1
14 {} {0.331285019042 0.594622440896 0.542618027668} Si1 2 1
14 {} {0.147337624758 0.490381706863 0.498180279382} Si2 3 1
14 {} {0.307360700468 0.344647865566 0.527418997229} Si3 4 1
8 {} {0.404522941784 0.613700553617 0.439666523246} O 5 1
1 {} {0.272507157027 0.693868458616 0.556277728638} H1 6 1
1 {} {0.390050632083 0.575424786558 0.64029261619} H2 7 1
1 {} {0.122916552254 0.610831489247 0.495506376638} H3 8 1
1 {} {0.0963208776359 0.433009430724 0.588251464194} H4 9 1
1 {} {0.122747541845 0.437658501707 0.389628324121} H5 10 1
1 {} {0.369556125375 0.323871078599 0.432421105213} H6 11 1
1 {} {0.231429861379 0.26447793609 0.519716189631} H7 12 1
1 {} {0.356905368639 0.32678362805 0.633729507285} H8 13 1
1 {} {0.381062263584 0.635644940308 0.367463986362} H10 14 1
7 {} {0.770007644458 0.474311124464 0.548283625926} N3 15 1
14 {} {0.730671407553 0.456839932682 0.412038569616} Si4 16 1
14 {} {0.873146881276 0.535461427043 0.575516705227} Si5 17 1
14 {} {0.705671222941 0.423559464726 0.658820915452} Si6 18 1
7 {} {0.618118962813 0.431656087697 0.415159523524} N4 19 1
1 {} {0.755643640159 0.559674650269 0.348812772479} H11 20 1
1 {} {0.771478908179 0.357205389887 0.35747788445} H12 21 1
1 {} {0.918105079746 0.557952132527 0.466564219378} H13 22 1
1 {} {0.931258303724 0.459728199714 0.642601910782} H14 23 1
1 {} {0.864516053948 0.642969308798 0.637666954563} H15 24 1
1 {} {0.622348714554 0.489142357849 0.676919181015} H16 25 1
1 {} {0.762341480615 0.434454878894 0.76104633583} H17 26 1
1 {} {0.68155328082 0.303700715452 0.643796872861} H18 27 1
1 {} {0.592636088355 0.360265015224 0.382908067121} H19 28 1
1 {} {0.570511384051 0.491316470098 0.425143522665} 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