./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 Untitled
@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 {} {0.250578425469 0.488410555357 0.523410654306} N1 1 1
14 {} {0.319235995249 0.603288439946 0.544023678346} Si1 2 1
14 {} {0.135393890317 0.498956214851 0.499377238157} Si2 3 1
14 {} {0.295579084628 0.353221553473 0.528477829935} Si3 4 1
8 {} {0.392234407804 0.622944076286 0.440826339172} O 5 1
1 {} {0.260759807899 0.702880295303 0.557022604889} H1 6 1
1 {} {0.378506332099 0.584154474387 0.641487338853} H2 7 1
1 {} {0.111149178723 0.619521442975 0.496700338778} H3 8 1
1 {} {0.08423941361 0.441682003041 0.589545010138} H4 9 1
1 {} {0.111056299007 0.446334638048 0.390648231636} H5 10 1
1 {} {0.357814575731 0.332708404342 0.433431747528} H6 11 1
1 {} {0.219570666317 0.273122658537 0.520489959576} H7 12 1
1 {} {0.345190318066 0.33550643398 0.634872518465} H8 13 1
1 {} {0.369176717119 0.644500420933 0.36833072258} H10 14 1
7 {} {0.781184747396 0.466013137359 0.547298603351} N3 15 1
14 {} {0.741657863916 0.448599532898 0.410979354801} Si4 16 1
14 {} {0.884335409733 0.527248286344 0.574482459937} Si5 17 1
14 {} {0.716677584691 0.415474741612 0.657788709553} Si6 18 1
7 {} {0.629183393357 0.423504284546 0.414257896552} N4 19 1
1 {} {0.766561536796 0.551558854843 0.347881518034} H11 20 1
1 {} {0.782817930587 0.348988899544 0.35650516604} H12 21 1
1 {} {0.929068344591 0.549943717211 0.465389224055} H13 22 1
1 {} {0.942770564607 0.451693194337 0.641511489518} H14 23 1
1 {} {0.875547873624 0.634747830997 0.636733462998} H15 24 1
1 {} {0.633324383505 0.481029943126 0.676137759722} H16 25 1
1 {} {0.773287804587 0.426358562573 0.760126207695} H17 26 1
1 {} {0.692381554369 0.29563740681 0.642771747341} H18 27 1
1 {} {0.604014709953 0.351945499653 0.381915169937} H19 28 1
1 {} {0.581135136687 0.482992844577 0.423997588517} 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
1 0 0 0
2 0 0 0
3 0 0 0
4 1 0 0
5 1 0 0
6 1 0 0
7 2 0 0
8 2 0 0
9 2 0 0
10 3 0 0
11 3 0 0
12 3 0 0
13 4 0 0
15 14 0 0
16 14 0 0
17 14 0 0
18 15 0 0
19 15 0 0
20 15 0 0
21 16 0 0
22 16 0 0
23 16 0 0
24 17 0 0
25 17 0 0
26 17 0 0
27 18 0 0
28 18 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 1 0 {0 0 0} 0
1 2 0 {0 0 0} 0
2 3 0 {0 0 0} 0
3 4 1 {0 0 0} 0
4 5 1 {0 0 0} 0
5 6 1 {0 0 0} 0
6 7 2 {0 0 0} 0
7 8 2 {0 0 0} 0
8 9 2 {0 0 0} 0
9 10 3 {0 0 0} 0
10 11 3 {0 0 0} 0
11 12 3 {0 0 0} 0
12 13 4 {0 0 0} 0
13 15 14 {0 0 0} 0
14 16 14 {0 0 0} 0
15 17 14 {0 0 0} 0
16 18 15 {0 0 0} 0
17 19 15 {0 0 0} 0
18 20 15 {0 0 0} 0
19 21 16 {0 0 0} 0
20 22 16 {0 0 0} 0
21 23 16 {0 0 0} 0
22 24 17 {0 0 0} 0
23 25 17 {0 0 0} 0
24 26 17 {0 0 0} 0
25 27 18 {0 0 0} 0
26 28 18 {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