./neb0_image07.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 {} {0.292152236352 0.457327983751 0.519922257225} N1 1 1
14 {} {0.360183245823 0.572637419619 0.540828519325} Si1 2 1
14 {} {0.177037519213 0.468092113152 0.495624331936} Si2 3 1
14 {} {0.337343663731 0.322234438867 0.524799218946} Si3 4 1
8 {} {0.432460561358 0.59435929264 0.437369200978} O 5 1
1 {} {0.301914657022 0.672263288051 0.553943208907} H1 6 1
1 {} {0.420198654601 0.553265128381 0.63766451889} H2 7 1
1 {} {0.152938863641 0.588708758323 0.492792791714} H3 8 1
1 {} {0.125906887829 0.410859971553 0.585706867157} H4 9 1
1 {} {0.152828495109 0.415359635151 0.386998505141} H5 10 1
1 {} {0.399423117807 0.301608409602 0.429600979628} H6 11 1
1 {} {0.261364988733 0.242196326793 0.516964097796} H7 12 1
1 {} {0.386987751181 0.304548994319 0.631131470999} H8 13 1
1 {} {0.410060403718 0.614205734458 0.364133693843} H10 14 1
7 {} {0.742369038239 0.494892860706 0.550742260808} N3 15 1
14 {} {0.703309940556 0.47704609875 0.414342302481} Si4 16 1
14 {} {0.845425277744 0.556185733549 0.57795072959} Si5 17 1
14 {} {0.6777895727 0.444323498602 0.661111638529} Si6 18 1
7 {} {0.591035908065 0.451361231045 0.417682739602} N4 19 1
1 {} {0.727748339814 0.580237900554 0.351446717774} H11 20 1
1 {} {0.744614232655 0.377704162998 0.359655655351} H12 21 1
1 {} {0.890091752358 0.578912777029 0.468877679245} H13 22 1
1 {} {0.903793597204 0.480606921671 0.644868695161} H14 23 1
1 {} {0.836611627695 0.663566709963 0.640264070932} H15 24 1
1 {} {0.594473700089 0.509781699671 0.679606725104} H16 25 1
1 {} {0.734247060285 0.455177963928 0.763511193118} H17 26 1
1 {} {0.653446789274 0.324539200746 0.6463751335} H18 27 1
1 {} {0.565672754592 0.379955831753 0.385191942317} H19 28 1
1 {} {0.543003299789 0.511008258598 0.427313411706} 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