./iterations/neb1_max2_image01_iter78.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 neb1_max2_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 {} {-0.92894282401 0.983662894868 0.642185726203} N1 1 1
14 {} {-3.93534433241 3.32765177943 3.78761648718} Si1 2 1
14 {} {-0.752063406813 1.06401384506 0.491456626033} Si2 3 1
14 {} {-0.570185662395 1.12444843356 0.837990970963} Si3 4 1
8 {} {-8.90207973171 13.5072331695 -0.615406650143} O 5 1
1 {} {-2.92459469933 1.63003368298 3.31891548205} H1 6 1
1 {} {-1.50193421009 1.66124794407 -0.831109813982} H2 7 1
1 {} {-0.661888789478 1.13765544165 0.398004242982} H3 8 1
1 {} {-1.16373886033 0.898537386434 0.813912539023} H4 9 1
1 {} {-0.891237931624 0.807483732723 0.0571989112292} H5 10 1
1 {} {-0.731157111292 0.746518829549 0.338288885438} H6 11 1
1 {} {-0.706226902737 0.552906988357 0.738414744009} H7 12 1
1 {} {-0.330683575098 0.760256861348 0.834237136421} H8 13 1
1 {} {-4.02513012716 3.33074832738 -0.468087760831} H10 14 1
7 {} {1.96677494674 -0.348371055061 -0.222543271763} N3 15 1
14 {} {4.20825123609 -2.00114746184 -0.18624379123} Si4 16 1
14 {} {1.80113538548 0.114414369867 0.585319003214} Si5 17 1
14 {} {2.03450136465 -0.243155210433 0.32909812335} Si6 18 1
7 {} {5.50013356008 -5.61572177681 0.435205282674} N4 19 1
1 {} {1.83531626033 -0.808757761437 0.636443089048} H11 20 1
1 {} {4.68758077692 -0.690122757687 -0.539754526796} H12 21 1
1 {} {1.78736559013 0.181356836636 0.369284821175} H13 22 1
1 {} {2.03593738378 -0.0962876983764 0.752395397663} H14 23 1
1 {} {1.82409572176 0.350212267475 0.779531464341} H15 24 1
1 {} {1.89290677678 -0.223173079835 0.688671188733} H16 25 1
1 {} {1.50021436538 -0.189326147704 0.739449042296} H17 26 1
1 {} {1.46158975628 -0.343580853895 0.737039578111} H18 27 1
1 {} {3.86862711211 -3.00687292238 -0.654982137422} H19 28 1
1 {} {6.58608410936 -4.82116889999 0.313881068241} 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