./iterations/neb0_image03_iter22.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_image03
@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 {} {0.268255909384 0.475419111537 0.521976092784} N1 1 1
14 {} {0.337240796518 0.590101375648 0.542178536458} Si1 2 1
14 {} {0.153133165178 0.486043807727 0.497728269133} Si2 3 1
14 {} {0.3132388807 0.34026903757 0.526846201434} Si3 4 1
8 {} {0.410523424919 0.609065039327 0.43919931644} O 5 1
1 {} {0.278556134918 0.689460413227 0.55568579911} H1 6 1
1 {} {0.396076522555 0.571007412406 0.639844890983} H2 7 1
1 {} {0.128805283305 0.606542068538 0.494963725502} H3 8 1
1 {} {0.102006870896 0.428688027479 0.587774406737} H4 9 1
1 {} {0.128675572733 0.433267723862 0.389137984438} H5 10 1
1 {} {0.375484389576 0.319492464458 0.431860768839} H6 11 1
1 {} {0.237348759489 0.260046788117 0.519159915089} H7 12 1
1 {} {0.362830865312 0.322449809816 0.633143131371} H8 13 1
1 {} {0.387067509745 0.631278378372 0.367071239915} H10 14 1
7 {} {0.764539968817 0.478373335349 0.548721159755} N3 15 1
14 {} {0.72506447124 0.460905804838 0.412477368521} Si4 16 1
14 {} {0.867714066952 0.539490645661 0.575968339139} Si5 17 1
14 {} {0.70016292621 0.427697053811 0.659267277608} Si6 18 1
7 {} {0.612494867451 0.435861320308 0.415674775491} N4 19 1
1 {} {0.750107489805 0.563742692107 0.349315696822} H11 20 1
1 {} {0.765963689191 0.361270190689 0.357945875346} H12 21 1
1 {} {0.912597934931 0.562131046046 0.466997323326} H13 22 1
1 {} {0.926006593725 0.463853387268 0.642995926274} H14 23 1
1 {} {0.859018044028 0.646965441055 0.638189175476} H15 24 1
1 {} {0.616818161837 0.493231685598 0.677445062407} H16 25 1
1 {} {0.756798977588 0.438577155767 0.761533741615} H17 26 1
1 {} {0.676019353752 0.307836225439 0.644291322223} H18 27 1
1 {} {0.58708791346 0.364416102574 0.383422053558} H19 28 1
1 {} {0.56479540667 0.495484833022 0.425605184973} 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