./neb0_image10.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_image10
@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 {} {0.309794954899 0.444538695887 0.518135183881} N1 1 1
14 {} {0.378452524679 0.559416580476 0.538748207921} Si1 2 1
14 {} {0.194610419747 0.455084355381 0.494101767732} Si2 3 1
14 {} {0.354795614058 0.309349694003 0.52320235951} Si3 4 1
8 {} {0.451450937234 0.579072216816 0.435550868747} O 5 1
1 {} {0.319976337329 0.659008435833 0.551747134464} H1 6 1
1 {} {0.437722861529 0.540282614917 0.636211868428} H2 7 1
1 {} {0.170365708153 0.575649583505 0.491424868353} H3 8 1
1 {} {0.14345594304 0.397810143571 0.584269539713} H4 9 1
1 {} {0.170272828437 0.402462778578 0.385372761211} H5 10 1
1 {} {0.417031105161 0.288836544872 0.428156277103} H6 11 1
1 {} {0.278787195747 0.229250799067 0.515214489151} H7 12 1
1 {} {0.404406847496 0.29163457451 0.62959704804} H8 13 1
1 {} {0.428393246549 0.600628561463 0.363055252155} H10 14 1
7 {} {0.725915986594 0.506960206198 0.552222375747} N3 15 1
14 {} {0.686389103114 0.489546601737 0.415903127197} Si4 16 1
14 {} {0.829066648931 0.568195355183 0.579406232333} Si5 17 1
14 {} {0.661408823889 0.456421810451 0.662712481949} Si6 18 1
7 {} {0.573914632555 0.464451353385 0.419181668948} N4 19 1
1 {} {0.711292775994 0.592505923682 0.35280529043} H11 20 1
1 {} {0.727549169785 0.389935968383 0.361428938436} H12 21 1
1 {} {0.873799583789 0.59089078605 0.470312996451} H13 22 1
1 {} {0.887501803805 0.492640263176 0.646435261914} H14 23 1
1 {} {0.820279112822 0.675694899836 0.641657235394} H15 24 1
1 {} {0.578055622703 0.521977011965 0.681061532118} H16 25 1
1 {} {0.718019043785 0.467305631412 0.765049980091} H17 26 1
1 {} {0.637112793567 0.336584475649 0.647695519737} H18 27 1
1 {} {0.548745949151 0.392892568492 0.386838942333} H19 28 1
1 {} {0.525866375885 0.523939913416 0.428921360913} 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