./neb0_image01_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_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 {} {0.256500078412 0.48402336941 0.522883107264} N1 1 1
14 {} {0.325157648192 0.598901253999 0.543496131304} Si1 2 1
14 {} {0.14131554326 0.494569028904 0.498849691115} Si2 3 1
14 {} {0.301500737571 0.348834367526 0.527950282893} Si3 4 1
8 {} {0.398156060747 0.618556890339 0.44029879213} O 5 1
1 {} {0.266681460842 0.698493109356 0.556495057847} H1 6 1
1 {} {0.384427985042 0.57976728844 0.640959791811} H2 7 1
1 {} {0.117070831666 0.615134257028 0.496172791736} H3 8 1
1 {} {0.090161066553 0.437294817094 0.589017463096} H4 9 1
1 {} {0.11697795195 0.441947452101 0.390120684594} H5 10 1
1 {} {0.363736228674 0.328321218395 0.432904200486} H6 11 1
1 {} {0.22549231926 0.26873547259 0.519962412534} H7 12 1
1 {} {0.351111971009 0.331119248033 0.634344971423} H8 13 1
1 {} {0.375098370062 0.640113234986 0.367803175538} H10 14 1
7 {} {0.775657871316 0.470107844243 0.547790980591} N3 15 1
14 {} {0.736130987836 0.452694239782 0.411471732041} Si4 16 1
14 {} {0.878808533653 0.531342993228 0.574974837177} Si5 17 1
14 {} {0.711150708611 0.419569448496 0.658281086793} Si6 18 1
7 {} {0.623656517277 0.42759899143 0.414750273792} N4 19 1
1 {} {0.761034660716 0.555653561727 0.348373895274} H11 20 1
1 {} {0.777291054507 0.353083606428 0.35699754328} H12 21 1
1 {} {0.923541468511 0.554038424095 0.465881601295} H13 22 1
1 {} {0.937243688527 0.455787901221 0.642003866758} H14 23 1
1 {} {0.870020997544 0.638842537881 0.637225840238} H15 24 1
1 {} {0.627797507425 0.48512465001 0.676630136962} H16 25 1
1 {} {0.767760928507 0.430453269457 0.760618584935} H17 26 1
1 {} {0.686854678289 0.299732113694 0.643264124581} H18 27 1
1 {} {0.598487833873 0.356040206537 0.382407547177} H19 28 1
1 {} {0.575608260607 0.487087551461 0.424489965757} 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