./neb0_image09.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 {} {0.304574374698 0.446957853555 0.519154888254} N1 1 1
14 {} {0.370286126906 0.564469718691 0.540813482922} Si1 2 1
14 {} {0.189604927064 0.45804282406 0.494267568695} Si2 3 1
14 {} {0.350439730152 0.312163104917 0.523811851098} Si3 4 1
8 {} {0.439424278498 0.595394140806 0.436338223382} O 5 1
1 {} {0.312006188981 0.664138754599 0.555837409219} H1 6 1
1 {} {0.432833432464 0.543748945312 0.635891242245} H2 7 1
1 {} {0.166119513093 0.57890229411 0.491617753361} H3 8 1
1 {} {0.138905212339 0.401045749515 0.584619536532} H4 9 1
1 {} {0.165874349949 0.405518652121 0.385566390392} H5 10 1
1 {} {0.412379750763 0.291824877861 0.428386791355} H6 11 1
1 {} {0.27442994125 0.23231475258 0.515791533979} H7 12 1
1 {} {0.400201562275 0.294792364194 0.630084277782} H8 13 1
1 {} {0.419463788766 0.606244584349 0.360436873648} H10 14 1
7 {} {0.730831956175 0.503972877658 0.551975769361} N3 15 1
14 {} {0.693691645032 0.484503806726 0.415014856812} Si4 16 1
14 {} {0.833686741122 0.565523383194 0.579310062102} Si5 17 1
14 {} {0.665806300397 0.45323381425 0.661996609947} Si6 18 1
7 {} {0.581912246437 0.455647424401 0.419031993033} N4 19 1
1 {} {0.715751995864 0.58915330711 0.352576574559} H11 20 1
1 {} {0.735410133073 0.385653789467 0.35969308549} H12 21 1
1 {} {0.877921888007 0.588049820283 0.469968716014} H13 22 1
1 {} {0.891765344886 0.489731763758 0.646076003842} H14 23 1
1 {} {0.824495643207 0.672783924039 0.641442378631} H15 24 1
1 {} {0.582674035048 0.518786531271 0.680831849359} H16 25 1
1 {} {0.722024364098 0.464238454329 0.76457438779} H17 26 1
1 {} {0.641192132981 0.333595321827 0.647594617678} H18 27 1
1 {} {0.555486310036 0.385379460801 0.384920305041} H19 28 1
1 {} {0.535240032581 0.517156057278 0.428795515672} 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