./iterations/neb0_image08_iter3.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 {} {0.298091470157 0.453348734774 0.519157980477} N1 1 1
14 {} {0.366376449071 0.568023770418 0.540244070178} Si1 2 1
14 {} {0.182782092034 0.46382329097 0.49514030096} Si2 3 1
14 {} {0.343051713451 0.317985718172 0.524293548059} Si3 4 1
8 {} {0.438875153933 0.588630835661 0.436521584364} O 5 1
1 {} {0.308241689277 0.667718696411 0.552759399147} H1 6 1
1 {} {0.425939286553 0.549023860005 0.637181194316} H2 7 1
1 {} {0.158616612923 0.58435045382 0.492458679799} H3 8 1
1 {} {0.131708157152 0.406542917965 0.585288050709} H4 9 1
1 {} {0.158518257485 0.411172819326 0.386434138934} H5 10 1
1 {} {0.405244096602 0.297538020169 0.4291951057} H6 11 1
1 {} {0.267040493639 0.237992920285 0.516276798681} H7 12 1
1 {} {0.392630703287 0.300353172823 0.630613005313} H8 13 1
1 {} {0.416609183743 0.609408190376 0.364042955732} H10 14 1
7 {} {0.736932284858 0.498864725146 0.551326443384} N3 15 1
14 {} {0.697265402053 0.481167611419 0.414887486447} Si4 16 1
14 {} {0.840006986354 0.560046650328 0.578402417132} Si5 17 1
14 {} {0.67244562157 0.44830533426 0.661629499673} Si6 18 1
7 {} {0.585781122574 0.455744393583 0.418139704324} N4 19 1
1 {} {0.722284082853 0.584372375596 0.351835983864} H11 20 1
1 {} {0.738604296255 0.381836869007 0.360424648136} H12 21 1
1 {} {0.88477713585 0.582767552641 0.469351506517} H13 22 1
1 {} {0.898481588161 0.484520187353 0.64544723055} H14 23 1
1 {} {0.831269763811 0.667547564224 0.640682482922} H15 24 1
1 {} {0.58905588089 0.51382493272 0.680106216758} H16 25 1
1 {} {0.728981860514 0.459164423509 0.764071298263} H17 26 1
1 {} {0.648086916231 0.328463653544 0.646750555731} H18 27 1
1 {} {0.55979537363 0.384687394419 0.385846396548} H19 28 1
1 {} {0.536940278524 0.515741274774 0.427911891379} 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