./neb0_image02_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_image02
@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 {} {0.262421731355 0.479636183463 0.522355560221} N1 1 1
14 {} {0.331079301135 0.594514068052 0.542968584261} Si1 2 1
14 {} {0.147237196203 0.490181842957 0.498322144072} Si2 3 1
14 {} {0.307422390514 0.344447181579 0.52742273585} Si3 4 1
8 {} {0.40407771369 0.614169704392 0.439771245087} O 5 1
1 {} {0.272603113785 0.694105923409 0.555967510804} H1 6 1
1 {} {0.390349637985 0.575380102493 0.640432244768} H2 7 1
1 {} {0.122992484609 0.610747071081 0.495645244693} H3 8 1
1 {} {0.0960827194961 0.432907631147 0.588489916053} H4 9 1
1 {} {0.122899604893 0.437560266154 0.389593137551} H5 10 1
1 {} {0.369657881617 0.323934032448 0.432376653443} H6 11 1
1 {} {0.231413972203 0.264348286643 0.519434865491} H7 12 1
1 {} {0.357033623952 0.326732062086 0.63381742438} H8 13 1
1 {} {0.381020023005 0.635726049039 0.367275628495} H10 14 1
7 {} {0.770130995236 0.474202551127 0.54828335783} N3 15 1
14 {} {0.730604111756 0.456788946666 0.41196410928} Si4 16 1
14 {} {0.873281657573 0.535437700112 0.575467214416} Si5 17 1
14 {} {0.705623832531 0.42366415538 0.658773464032} Si6 18 1
7 {} {0.618129641197 0.431693698314 0.415242651031} N4 19 1
1 {} {0.755507784636 0.559748268611 0.348866272513} H11 20 1
1 {} {0.771764178427 0.357178313312 0.357489920519} H12 21 1
1 {} {0.918014592431 0.558133130979 0.466373978534} H13 22 1
1 {} {0.931716812447 0.459882608105 0.642496243997} H14 23 1
1 {} {0.864494121464 0.642937244765 0.637718217477} H15 24 1
1 {} {0.622270631345 0.489219356894 0.677122514201} H16 25 1
1 {} {0.762234052427 0.434547976341 0.761110962174} H17 26 1
1 {} {0.681327802209 0.303826820578 0.64375650182} H18 27 1
1 {} {0.592960957793 0.360134913421 0.382899924416} H19 28 1
1 {} {0.570081384527 0.491182258345 0.424982342996} 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