./iterations/neb0_image03_iter19.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 {} {0.268262577045 0.475470134753 0.522026185061} N1 1 1
14 {} {0.337197448614 0.590092201253 0.542238443789} Si1 2 1
14 {} {0.153136315633 0.486046216353 0.497716116768} Si2 3 1
14 {} {0.313244373856 0.340274853032 0.526854575313} Si3 4 1
8 {} {0.410651355367 0.609041500137 0.43915379544} O 5 1
1 {} {0.278540652331 0.689429091323 0.555726630406} H1 6 1
1 {} {0.396025885985 0.571024311776 0.639775810871} H2 7 1
1 {} {0.128805749086 0.60652239775 0.49496658987} H3 8 1
1 {} {0.102015275235 0.428689260928 0.587756856108} H4 9 1
1 {} {0.128669108468 0.433267985844 0.389158410271} H5 10 1
1 {} {0.37549311396 0.319480172574 0.431863138766} H6 11 1
1 {} {0.237366339019 0.260048153308 0.519167112004} H7 12 1
1 {} {0.362811045294 0.322446510875 0.633107035602} H8 13 1
1 {} {0.387023861983 0.631294524468 0.367055671783} H10 14 1
7 {} {0.764540252269 0.478376940897 0.548782489472} N3 15 1
14 {} {0.725087509082 0.460893832125 0.412479863392} Si4 16 1
14 {} {0.867692294886 0.539491646241 0.575929271075} Si5 17 1
14 {} {0.700174934557 0.427716694419 0.659234249013} Si6 18 1
7 {} {0.612435641094 0.435833028243 0.415654481134} N4 19 1
1 {} {0.75011180878 0.563748978647 0.349308195137} H11 20 1
1 {} {0.765941658919 0.361306325004 0.357957138452} H12 21 1
1 {} {0.912592350433 0.562129013518 0.467025226857} H13 22 1
1 {} {0.926008682659 0.463855558775 0.642995258105} H14 23 1
1 {} {0.8590198684 0.646956471266 0.638186196812} H15 24 1
1 {} {0.61682823615 0.493230131365 0.677438263366} H16 25 1
1 {} {0.75679805562 0.438573071764 0.761530765165} H17 26 1
1 {} {0.676019548923 0.30783893428 0.644296013072} H18 27 1
1 {} {0.587094243498 0.364451238063 0.383441848819} H19 28 1
1 {} {0.564845765241 0.495439197335 0.425594929658} 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