./neb0_image08_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_image08
@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 {} {0.297951649013 0.453313067781 0.519190277966} N1 1 1
14 {} {0.366609218793 0.56819095237 0.539803302006} Si1 2 1
14 {} {0.182767113861 0.463858727275 0.495156861817} Si2 3 1
14 {} {0.342952308172 0.318124065897 0.524257453595} Si3 4 1
8 {} {0.439607631348 0.58784658871 0.436605962832} O 5 1
1 {} {0.308133031443 0.667782807727 0.552802228549} H1 6 1
1 {} {0.425879555643 0.549056986811 0.637266962513} H2 7 1
1 {} {0.158522402267 0.584423955399 0.492479962438} H3 8 1
1 {} {0.131612637154 0.406584515465 0.585324633798} H4 9 1
1 {} {0.158429522551 0.411237150472 0.386427855296} H5 10 1
1 {} {0.405187799275 0.297610916766 0.429211371188} H6 11 1
1 {} {0.266943889861 0.238025170961 0.516269583236} H7 12 1
1 {} {0.39256354161 0.300408946404 0.630652142125} H8 13 1
1 {} {0.416549940663 0.609402933357 0.36411034624} H10 14 1
7 {} {0.736969738755 0.49877079243 0.551237621268} N3 15 1
14 {} {0.697442855275 0.481357187969 0.414918372718} Si4 16 1
14 {} {0.840120401092 0.560005941415 0.578421477854} Si5 17 1
14 {} {0.67246257605 0.448232396683 0.66172772747} Si6 18 1
7 {} {0.584968384716 0.456261939617 0.418196914469} N4 19 1
1 {} {0.722346528155 0.584316509914 0.351820535951} H11 20 1
1 {} {0.738602921946 0.381746554615 0.360444183957} H12 21 1
1 {} {0.88485333595 0.582701372282 0.469328241972} H13 22 1
1 {} {0.898555555966 0.484450849408 0.645450507435} H14 23 1
1 {} {0.831332864983 0.667505486068 0.640672480915} H15 24 1
1 {} {0.589109374864 0.513787598197 0.680076777639} H16 25 1
1 {} {0.729072795946 0.459116217644 0.764065225612} H17 26 1
1 {} {0.648166545728 0.328395061881 0.646710765258} H18 27 1
1 {} {0.559799701312 0.384703154724 0.385854187854} H19 28 1
1 {} {0.536920128046 0.515750499648 0.427936606434} 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