./neb0_image04_initial.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 {} {0.274265037241 0.470861811569 0.521300466136} N1 1 1
14 {} {0.342922607021 0.585739696158 0.541913490176} Si1 2 1
14 {} {0.159080502089 0.481407471063 0.497267049987} Si2 3 1
14 {} {0.3192656964 0.335672809685 0.526367641765} Si3 4 1
8 {} {0.415921019576 0.605395332498 0.438716151002} O 5 1
1 {} {0.284446419671 0.685331551515 0.554912416719} H1 6 1
1 {} {0.402192943871 0.566605730599 0.639377150683} H2 7 1
1 {} {0.134835790495 0.601972699187 0.494590150608} H3 8 1
1 {} {0.107926025382 0.424133259253 0.587434821968} H4 9 1
1 {} {0.134742910779 0.42878589426 0.388538043466} H5 10 1
1 {} {0.381501187503 0.315159660554 0.431321559358} H6 11 1
1 {} {0.243257278089 0.255573914749 0.518379771406} H7 12 1
1 {} {0.368876929838 0.317957690192 0.632762330295} H8 13 1
1 {} {0.392863328891 0.626951677145 0.36622053441} H10 14 1
7 {} {0.759077243075 0.482391964895 0.54926811231} N3 15 1
14 {} {0.719550359595 0.464978360434 0.41294886376} Si4 16 1
14 {} {0.862227905412 0.54362711388 0.576451968896} Si5 17 1
14 {} {0.69457008037 0.431853569148 0.659758218512} Si6 18 1
7 {} {0.607075889036 0.439883112082 0.416227405511} N4 19 1
1 {} {0.744454032475 0.567937682379 0.349851026993} H11 20 1
1 {} {0.760710426266 0.36536772708 0.358474674999} H12 21 1
1 {} {0.90696084027 0.566322544747 0.467358733014} H13 22 1
1 {} {0.920663060286 0.468072021873 0.643480998477} H14 23 1
1 {} {0.853440369303 0.651126658533 0.638702971957} H15 24 1
1 {} {0.611216879184 0.497408770662 0.678107268681} H16 25 1
1 {} {0.751180300266 0.442737390109 0.762095716654} H17 26 1
1 {} {0.670274050048 0.312016234346 0.6447412563} H18 27 1
1 {} {0.581907205632 0.368324327189 0.383884678896} H19 28 1
1 {} {0.559027632366 0.499371672113 0.425967097476} 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