./iterations/neb0_image08_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_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 {} {0.298172381421 0.452678811425 0.519146346989} N1 1 1
14 {} {0.365621918218 0.568024339437 0.541137341109} Si1 2 1
14 {} {0.183091126479 0.463586862549 0.495051467781} Si2 3 1
14 {} {0.343417994535 0.3177133218 0.524283363374} Si3 4 1
8 {} {0.436713474349 0.591574995976 0.437120289139} O 5 1
1 {} {0.308245446264 0.667750568297 0.553070369497} H1 6 1
1 {} {0.426332066185 0.548799342387 0.63709051391} H2 7 1
1 {} {0.159005746328 0.584119945899 0.492352837395} H3 8 1
1 {} {0.132075849204 0.406319845227 0.585198039026} H4 9 1
1 {} {0.15890412876 0.410860890459 0.386420413125} H5 10 1
1 {} {0.405501104528 0.297189704269 0.429117456479} H6 11 1
1 {} {0.267414611074 0.237775058866 0.516321805239} H7 12 1
1 {} {0.392999791716 0.300074430728 0.630576064822} H8 13 1
1 {} {0.416162307397 0.609803590537 0.362922183427} H10 14 1
7 {} {0.736694729414 0.499169091414 0.55124406417} N3 15 1
14 {} {0.698083995838 0.481076609967 0.414817943862} Si4 16 1
14 {} {0.839703514546 0.560336164454 0.578433972691} Si5 17 1
14 {} {0.672210582145 0.448535919065 0.66156700966} Si6 18 1
7 {} {0.586032778677 0.454865873464 0.418192474006} N4 19 1
1 {} {0.721995472487 0.584425118808 0.352016958175} H11 20 1
1 {} {0.738942490703 0.381920824137 0.360189717767} H12 21 1
1 {} {0.884437701872 0.583066971155 0.469418942213} H13 22 1
1 {} {0.898146020657 0.484839114041 0.645413986606} H14 23 1
1 {} {0.830985104041 0.667729737136 0.640725008165} H15 24 1
1 {} {0.588865621848 0.513969616299 0.680193005287} H16 25 1
1 {} {0.728573975665 0.459375997321 0.764066916049} H17 26 1
1 {} {0.647752361664 0.328771109163 0.646902034068} H18 27 1
1 {} {0.560060432913 0.384130556814 0.385675546264} H19 28 1
1 {} {0.538291223293 0.514483928896 0.427754486429} 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