./neb0_image07_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_image07
@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 {} {0.29202999607 0.457700253728 0.519717825009} N1 1 1
14 {} {0.36068756585 0.572578138317 0.540330849049} Si1 2 1
14 {} {0.176845460918 0.468245913222 0.49568440886} Si2 3 1
14 {} {0.337030655229 0.322511251844 0.524785000638} Si3 4 1
8 {} {0.433685978405 0.592233774657 0.437133509875} O 5 1
1 {} {0.3022113785 0.672169993674 0.553329775592} H1 6 1
1 {} {0.4199579027 0.553444172758 0.637794509556} H2 7 1
1 {} {0.152600749324 0.588811141346 0.493007509481} H3 8 1
1 {} {0.125690984211 0.410971701412 0.585852180841} H4 9 1
1 {} {0.152507869608 0.415624336419 0.386955402339} H5 10 1
1 {} {0.399266146332 0.301998102713 0.429738918231} H6 11 1
1 {} {0.261022236918 0.242412356908 0.516797130279} H7 12 1
1 {} {0.386641888667 0.304796132351 0.631179689168} H8 13 1
1 {} {0.41062828772 0.613790119304 0.364637893283} H10 14 1
7 {} {0.742496614835 0.494676085546 0.550745244028} N3 15 1
14 {} {0.702969731355 0.477262481085 0.414425995478} Si4 16 1
14 {} {0.845647277172 0.555911234531 0.577929100614} Si5 17 1
14 {} {0.67798945213 0.444137689799 0.66123535023} Si6 18 1
7 {} {0.590495260796 0.452167232733 0.417704537229} N4 19 1
1 {} {0.727873404235 0.58022180303 0.351328158711} H11 20 1
1 {} {0.744129798026 0.377651847731 0.359951806717} H12 21 1
1 {} {0.89038021203 0.578606665398 0.468835864732} H13 22 1
1 {} {0.904082432046 0.480356142524 0.644958130195} H14 23 1
1 {} {0.836859741063 0.663410779184 0.640180103675} H15 24 1
1 {} {0.594636250944 0.509692891313 0.679584400399} H16 25 1
1 {} {0.734599672026 0.45502151076 0.763572848372} H17 26 1
1 {} {0.653693421808 0.324300354997 0.646218388018} H18 27 1
1 {} {0.565326577392 0.38060844784 0.385361810614} H19 28 1
1 {} {0.542447004126 0.511655792764 0.427444229194} 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