./iterations/neb0_image04_iter17.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_image04
@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 {} {0.274210698691 0.471121552671 0.521538215855} N1 1 1
14 {} {0.343126154796 0.585843396426 0.541596310813} Si1 2 1
14 {} {0.159102551562 0.481579389726 0.497220572307} Si2 3 1
14 {} {0.319209901959 0.335967754928 0.526289455136} Si3 4 1
8 {} {0.416556060875 0.604664153501 0.438693171284} O 5 1
1 {} {0.284381300446 0.685172775219 0.55516774425} H1 6 1
1 {} {0.401939239186 0.566648493359 0.639243026628} H2 7 1
1 {} {0.134755270236 0.60203441699 0.494433558889} H3 8 1
1 {} {0.107888859582 0.424332272037 0.587193997981} H4 9 1
1 {} {0.134642244071 0.428809795704 0.388651640272} H5 10 1
1 {} {0.381420458024 0.315091471355 0.431311223441} H6 11 1
1 {} {0.243343413761 0.255750761447 0.518623573669} H7 12 1
1 {} {0.36873474641 0.318017670658 0.632586227582} H8 13 1
1 {} {0.392932970223 0.626858102337 0.366595904309} H10 14 1
7 {} {0.759051622015 0.482414609616 0.54927673809} N3 15 1
14 {} {0.719523282866 0.46500069262 0.413024644909} Si4 16 1
14 {} {0.862212754185 0.543565576203 0.576413342065} Si5 17 1
14 {} {0.694636047224 0.431789240691 0.65975696163} Si6 18 1
7 {} {0.606863110302 0.440019297416 0.416159717929} N4 19 1
1 {} {0.744561787619 0.567755265333 0.349871862396} H11 20 1
1 {} {0.760473524757 0.365443328978 0.358474092276} H12 21 1
1 {} {0.90704217533 0.566276432389 0.467425510172} H13 22 1
1 {} {0.920570055471 0.467996077614 0.64337060205} H14 23 1
1 {} {0.853482978146 0.650971216207 0.63869726588} H15 24 1
1 {} {0.611303681688 0.49730596793 0.677979233634} H16 25 1
1 {} {0.751226581988 0.442631036266 0.762020588214} H17 26 1
1 {} {0.670455182208 0.311971394685 0.644818846211} H18 27 1
1 {} {0.581629741039 0.368467220018 0.383959938938} H19 28 1
1 {} {0.559157570289 0.499468989946 0.426026596968} 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