./iterations/neb0_image09_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_image09
@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 {} {0.304414653927 0.446575881154 0.519075063915} N1 1 1
14 {} {0.370148226799 0.564311543392 0.541028188037} Si1 2 1
14 {} {0.189729031926 0.458051936182 0.494269922379} Si2 3 1
14 {} {0.350441535509 0.312192837898 0.523751309013} Si3 4 1
8 {} {0.438789114382 0.59570151278 0.436803224939} O 5 1
1 {} {0.312325771283 0.664203563007 0.555442015189} H1 6 1
1 {} {0.433047351846 0.543666209313 0.636134900046} H2 7 1
1 {} {0.16612662259 0.578946476743 0.491633521096} H3 8 1
1 {} {0.138989979881 0.401062038249 0.584600570248} H4 9 1
1 {} {0.165923176949 0.405541477179 0.385630059765} H5 10 1
1 {} {0.412389036794 0.291818564692 0.428395484218} H6 11 1
1 {} {0.274445266773 0.232379225618 0.515784011851} H7 12 1
1 {} {0.400203693189 0.294792874678 0.630107271791} H8 13 1
1 {} {0.419688513854 0.606261366366 0.359964997575} H10 14 1
7 {} {0.730772116222 0.504054833865 0.551827865487} N3 15 1
14 {} {0.693819178952 0.484731121807 0.415114226745} Si4 16 1
14 {} {0.833673156223 0.565534831673 0.579332036226} Si5 17 1
14 {} {0.665727295302 0.453227653696 0.66207309048} Si6 18 1
7 {} {0.582370710479 0.455330784596 0.419009810895} N4 19 1
1 {} {0.71569804879 0.589186395402 0.352620193891} H11 20 1
1 {} {0.735199329778 0.38563487276 0.359699623444} H12 21 1
1 {} {0.877890389919 0.588031253463 0.469985659867} H13 22 1
1 {} {0.891700281135 0.489764477881 0.646029407304} H14 23 1
1 {} {0.824483361305 0.672717820144 0.641400211922} H15 24 1
1 {} {0.582696089249 0.518744854606 0.680851068528} H16 25 1
1 {} {0.721986530217 0.46423790507 0.764559664569} H17 26 1
1 {} {0.641177194689 0.333645746486 0.647610943757} H18 27 1
1 {} {0.555287337081 0.385322284195 0.384906447302} H19 28 1
1 {} {0.535290952941 0.517298009197 0.428779757275} 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