./iterations/neb0_image04_iter12.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_image04
@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 {} {0.274221148447 0.470997611045 0.521478277634} N1 1 1
14 {} {0.343050196747 0.58580970123 0.54161683747} Si1 2 1
14 {} {0.159110324606 0.481496980152 0.497255602558} Si2 3 1
14 {} {0.319222509526 0.335865434452 0.526306012313} Si3 4 1
8 {} {0.416295691235 0.60499438595 0.438710745327} O 5 1
1 {} {0.284384666452 0.685246715759 0.555092796525} H1 6 1
1 {} {0.402043722485 0.566627239168 0.639296071373} H2 7 1
1 {} {0.134795049858 0.601982184591 0.49451053795} H3 8 1
1 {} {0.107917550477 0.424249123441 0.587280545078} H4 9 1
1 {} {0.134682893121 0.428798537535 0.388608286512} H5 10 1
1 {} {0.381461729752 0.315109472808 0.431325101474} H6 11 1
1 {} {0.2433210486 0.255669421948 0.518516203773} H7 12 1
1 {} {0.368791380127 0.317981918626 0.632656576204} H8 13 1
1 {} {0.392873956109 0.626895626661 0.366471392378} H10 14 1
7 {} {0.759065847669 0.48240643974 0.549264747689} N3 15 1
14 {} {0.719529019216 0.465017486398 0.413004338458} Si4 16 1
14 {} {0.862230354268 0.543597559073 0.576452489034} Si5 17 1
14 {} {0.694597512183 0.431803970379 0.659775678187} Si6 18 1
7 {} {0.607005607185 0.439972040276 0.416199832855} N4 19 1
1 {} {0.744508704963 0.567816198009 0.349870908373} H11 20 1
1 {} {0.760579371899 0.365422476065 0.358476560066} H12 21 1
1 {} {0.907002552045 0.566297589867 0.467399833323} H13 22 1
1 {} {0.920599994337 0.468053763723 0.643404807866} H14 23 1
1 {} {0.85346400203 0.651023543253 0.638686707074} H15 24 1
1 {} {0.61127504977 0.497348971143 0.67803390916} H16 25 1
1 {} {0.751193782929 0.44267806628 0.762035283187} H17 26 1
1 {} {0.670373964636 0.312018478943 0.644786615211} H18 27 1
1 {} {0.581740752528 0.368363097138 0.383908281484} H19 28 1
1 {} {0.559095577035 0.499424314994 0.425995588702} 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