./neb0_image05.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_image05
@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 {} {0.280133309205 0.466581451006 0.520912433125} N1 1 1
14 {} {0.348978014669 0.581313448723 0.54127971776} Si1 2 1
14 {} {0.164986846269 0.477227272006 0.496725088634} Si2 3 1
14 {} {0.325151544468 0.331415474788 0.525782772316} Si3 4 1
8 {} {0.422187868541 0.60050892973 0.438210937784} O 5 1
1 {} {0.290400758324 0.680779473355 0.554522544537} H1 6 1
1 {} {0.408017075785 0.562204763282 0.638812357449} H2 7 1
1 {} {0.140694223855 0.597764377952 0.493882200378} H3 8 1
1 {} {0.11374770807 0.419941892161 0.586731017391} H4 9 1
1 {} {0.140604784702 0.424444042564 0.388124546147} H5 10 1
1 {} {0.387330613132 0.310672321946 0.430723923914} H6 11 1
1 {} {0.249222266664 0.251266252298 0.518061355179} H7 12 1
1 {} {0.374733075587 0.313615476373 0.632109455483} H8 13 1
1 {} {0.398883658013 0.622548710184 0.365972379166} H10 14 1
7 {} {0.753559360952 0.486466964511 0.549756180007} N3 15 1
14 {} {0.713985537285 0.469063376712 0.413528984246} Si4 16 1
14 {} {0.856714437596 0.547671777771 0.57687133813} Si5 17 1
14 {} {0.689066775664 0.435941510346 0.660229818722} Si6 18 1
7 {} {0.601458981158 0.444104017687 0.41667301465} N4 19 1
1 {} {0.739025969672 0.571884035134 0.350416861959} H11 20 1
1 {} {0.755062080916 0.36952948759 0.358951046498} H12 21 1
1 {} {0.901488218591 0.570419427421 0.467849282421} H13 22 1
1 {} {0.915105563557 0.472098456717 0.643853085825} H14 23 1
1 {} {0.847950514337 0.655084605182 0.639194255861} H15 24 1
1 {} {0.605705928512 0.501448260955 0.678499113747} H16 25 1
1 {} {0.745647370824 0.446768850738 0.762521347941} H17 26 1
1 {} {0.664875113215 0.316106647343 0.645310257567} H18 27 1
1 {} {0.576232907203 0.372530051626 0.384455918865} H19 28 1
1 {} {0.553483431207 0.503567000949 0.426459317793} 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