./neb0_image01.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_image01
@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 {} {0.256577010088 0.484227646458 0.522937758327} N1 1 1
14 {} {0.325371404725 0.599056263137 0.543114346036} Si1 2 1
14 {} {0.141533701732 0.494840030313 0.498579507949} Si2 3 1
14 {} {0.301473439496 0.349073765148 0.527908203736} Si3 4 1
8 {} {0.398534386733 0.618126168213 0.440134864486} O 5 1
1 {} {0.266548596614 0.698253662093 0.556839626066} H1 6 1
1 {} {0.384086944049 0.579860342994 0.640813210004} H2 7 1
1 {} {0.117032700436 0.615271262867 0.496066813422} H3 8 1
1 {} {0.0907896383221 0.437360851598 0.588721176062} H4 9 1
1 {} {0.116792625426 0.442113971682 0.390098435719} H5 10 1
1 {} {0.36364635252 0.328246225889 0.432911362882} H6 11 1
1 {} {0.225524711687 0.268932423912 0.520267489082} H7 12 1
1 {} {0.350969821538 0.331229230034 0.634251074975} H8 13 1
1 {} {0.37507520936 0.640101724923 0.367940801702} H10 14 1
7 {} {0.775420326523 0.470238296261 0.547751303616} N3 15 1
14 {} {0.73618019425 0.452717926177 0.411503575985} Si4 16 1
14 {} {0.878533891084 0.531326289942 0.575111640406} Si5 17 1
14 {} {0.711219683864 0.419436120091 0.658389663404} Si6 18 1
7 {} {0.623646551142 0.427451558397 0.414678153803} N4 19 1
1 {} {0.761173734154 0.555570867762 0.348299666207} H11 20 1
1 {} {0.776982002109 0.353071802604 0.35697854362} H12 21 1
1 {} {0.923636965548 0.553681432625 0.466258886247} H13 22 1
1 {} {0.936380809815 0.455538094974 0.642405273744} H14 23 1
1 {} {0.870053927322 0.638927934529 0.63711079035} H15 24 1
1 {} {0.627904960443 0.485022260462 0.67643225641} H16 25 1
1 {} {0.767936325241 0.430380989888 0.760580046785} H17 26 1
1 {} {0.687134207438 0.29959859203 0.643320240417} H18 27 1
1 {} {0.598134322919 0.356116050829 0.382351152655} H19 28 1
1 {} {0.576139524994 0.487196566042 0.424664714879} 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