./neb0_image06_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_image06
@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 {} {0.286108343127 0.462087439675 0.520245372051} N1 1 1
14 {} {0.354765912907 0.576965324264 0.540858396091} Si1 2 1
14 {} {0.170923807975 0.472633099169 0.496211955902} Si2 3 1
14 {} {0.331109002286 0.326898437791 0.52531254768} Si3 4 1
8 {} {0.427764325462 0.596620960604 0.437661056917} O 5 1
1 {} {0.296289725557 0.676557179621 0.553857322634} H1 6 1
1 {} {0.414036249757 0.557831358705 0.638322056598} H2 7 1
1 {} {0.146679096381 0.593198327293 0.493535056523} H3 8 1
1 {} {0.119769331268 0.415358887359 0.586379727883} H4 9 1
1 {} {0.146586216665 0.420011522366 0.387482949381} H5 10 1
1 {} {0.393344493389 0.30638528866 0.430266465273} H6 11 1
1 {} {0.255100583975 0.246799542855 0.517324677321} H7 12 1
1 {} {0.380720235724 0.309183318298 0.63170723621} H8 13 1
1 {} {0.404706634777 0.618177305251 0.365165440325} H10 14 1
7 {} {0.748023490915 0.490581378662 0.550252866789} N3 15 1
14 {} {0.708496607435 0.473167774201 0.413933618239} Si4 16 1
14 {} {0.851174153252 0.551816527647 0.577436723375} Si5 17 1
14 {} {0.68351632821 0.440042982915 0.660742972991} Si6 18 1
7 {} {0.596022136876 0.448072525849 0.41721215999} N4 19 1
1 {} {0.733400280315 0.576127096146 0.350835781472} H11 20 1
1 {} {0.749656674106 0.373557140847 0.359459429478} H12 21 1
1 {} {0.89590708811 0.574511958514 0.468343487493} H13 22 1
1 {} {0.909609308126 0.47626143564 0.644465752956} H14 23 1
1 {} {0.842386617143 0.6593160723 0.639687726436} H15 24 1
1 {} {0.600163127024 0.505598184429 0.67909202316} H16 25 1
1 {} {0.740126548106 0.450926803876 0.763080471133} H17 26 1
1 {} {0.659220297888 0.320205648113 0.645726010779} H18 27 1
1 {} {0.570853453472 0.376513740956 0.384869433375} H19 28 1
1 {} {0.547973880206 0.50756108588 0.426951851955} 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