./neb0_image06.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 {} {0.286059781906 0.462053414279 0.520368450643} N1 1 1
14 {} {0.354658077787 0.576931886372 0.540949285553} Si1 2 1
14 {} {0.170908586916 0.472671338429 0.496110786263} Si2 3 1
14 {} {0.331188301478 0.326945708272 0.525309492447} Si3 4 1
8 {} {0.427651758124 0.596915098465 0.437817327071} O 5 1
1 {} {0.296247905679 0.676499462695 0.554096898809} H1 6 1
1 {} {0.414045261214 0.557770160217 0.638239212106} H2 7 1
1 {} {0.146738532891 0.593253991579 0.493317031257} H3 8 1
1 {} {0.11974896992 0.415435739853 0.586211785716} H4 9 1
1 {} {0.146633694437 0.419884454337 0.38747674055} H5 10 1
1 {} {0.39333850187 0.306232297817 0.430208117165} H6 11 1
1 {} {0.255268430009 0.246817201955 0.517535539138} H7 12 1
1 {} {0.380809994555 0.309149929115 0.631633639766} H8 13 1
1 {} {0.40466685848 0.61827026454 0.365246221511} H10 14 1
7 {} {0.748004186786 0.490607929968 0.550246035244} N3 15 1
14 {} {0.708528714412 0.473108475354 0.413971950092} Si4 16 1
14 {} {0.851113681149 0.551888896701 0.577390548824} Si5 17 1
14 {} {0.683481063068 0.440072462847 0.660680615391} Si6 18 1
7 {} {0.596087470829 0.447979074455 0.41716588603} N4 19 1
1 {} {0.73344916927 0.576020420629 0.350932377254} H11 20 1
1 {} {0.749745898394 0.373668107448 0.359356715575} H12 21 1
1 {} {0.89587887597 0.574647137864 0.468361576496} H13 22 1
1 {} {0.909532025517 0.47631405712 0.644346195745} H14 23 1
1 {} {0.842355845256 0.659282551292 0.639755081194} H15 24 1
1 {} {0.600144628634 0.505571408052 0.679054473817} H16 25 1
1 {} {0.740012714778 0.450905140768 0.763023978918} H17 26 1
1 {} {0.659229852424 0.320236768197 0.645842154175} H18 27 1
1 {} {0.570896015861 0.376393083854 0.384903481643} H19 28 1
1 {} {0.548009156883 0.507441893436 0.426868981347} 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