./iterations/neb0_image01_iter20.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 {} {0.256592994035 0.484274222542 0.522988130341} N1 1 1
14 {} {0.325298848361 0.599034404209 0.543261523873} Si1 2 1
14 {} {0.141536020524 0.494850707606 0.498556123768} Si2 3 1
14 {} {0.30148041788 0.349056766551 0.527925769989} Si3 4 1
8 {} {0.398649817708 0.618113497248 0.440085711995} O 5 1
1 {} {0.266551135148 0.698220995434 0.556856103753} H1 6 1
1 {} {0.384034085248 0.579868930268 0.640729349916} H2 7 1
1 {} {0.117032995114 0.615236503066 0.496077370937} H3 8 1
1 {} {0.0907921793571 0.437369328971 0.588705332685} H4 9 1
1 {} {0.11678872812 0.44211172925 0.390133143452} H5 10 1
1 {} {0.363648760012 0.32824440539 0.432917059604} H6 11 1
1 {} {0.225539246858 0.268928053899 0.520263962241} H7 12 1
1 {} {0.350952579868 0.331224192483 0.634217877423} H8 13 1
1 {} {0.375039772117 0.64012102762 0.367893108923} H10 14 1
7 {} {0.775424572913 0.470225432921 0.547839551349} N3 15 1
14 {} {0.736194884606 0.452697164123 0.411487725902} Si4 16 1
14 {} {0.878518650663 0.531353096897 0.575026183414} Si5 17 1
14 {} {0.711222661693 0.419454929836 0.658352157182} Si6 18 1
7 {} {0.623600541409 0.427407747424 0.414653310377} N4 19 1
1 {} {0.761174238385 0.555587861966 0.34828899549} H11 20 1
1 {} {0.776958364051 0.353114216771 0.356995999823} H12 21 1
1 {} {0.923618352969 0.553686539624 0.466300993672} H13 22 1
1 {} {0.936404586524 0.455540410025 0.642391926298} H14 23 1
1 {} {0.870059843796 0.638908656508 0.637112471728} H15 24 1
1 {} {0.627917429313 0.48502474769 0.676424430144} H16 25 1
1 {} {0.767936653695 0.430381630961 0.76058474964} H17 26 1
1 {} {0.687128352862 0.299614585321 0.643319225011} H18 27 1
1 {} {0.598155960706 0.356168068982 0.382384027894} H19 28 1
1 {} {0.576181296647 0.48714849925 0.424648263776} 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