./iterations/neb0_image04_iter10.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 {} {0.274207097978 0.470925389478 0.521457009173} N1 1 1
14 {} {0.343054448016 0.585818411915 0.541566849832} Si1 2 1
14 {} {0.159122655491 0.481480922837 0.497271756325} Si2 3 1
14 {} {0.319221434116 0.335854840615 0.526301854977} Si3 4 1
8 {} {0.41618175464 0.605097832493 0.438709725367} O 5 1
1 {} {0.284385182142 0.685274775326 0.555070827405} H1 6 1
1 {} {0.402085995056 0.566617567689 0.639334234946} H2 7 1
1 {} {0.134805838298 0.601967491406 0.494531655609} H3 8 1
1 {} {0.107925162737 0.424224314239 0.587307417861} H4 9 1
1 {} {0.134694748619 0.428792659055 0.388590074996} H5 10 1
1 {} {0.381473093249 0.315114949062 0.43132900055} H6 11 1
1 {} {0.243311364964 0.255645137584 0.518485232602} H7 12 1
1 {} {0.368812003086 0.317970918589 0.632685364027} H8 13 1
1 {} {0.39287216253 0.626892614866 0.366478285394} H10 14 1
7 {} {0.759063047465 0.482400934073 0.549221632129} N3 15 1
14 {} {0.719553584853 0.465052605282 0.413008985317} Si4 16 1
14 {} {0.862246181598 0.543608842696 0.576484587288} Si5 17 1
14 {} {0.694581668309 0.431796010051 0.659805412453} Si6 18 1
7 {} {0.607018251149 0.439901766297 0.416190922577} N4 19 1
1 {} {0.744491776888 0.567824337101 0.349876384567} H11 20 1
1 {} {0.760611609939 0.365406789975 0.35847460426} H12 21 1
1 {} {0.906992008589 0.566304042741 0.467386177817} H13 22 1
1 {} {0.920605591351 0.468074406598 0.643409819299} H14 23 1
1 {} {0.853458871955 0.651035155913 0.638680534025} H15 24 1
1 {} {0.611266408732 0.497361374702 0.678048659177} H16 25 1
1 {} {0.751181702864 0.442691411373 0.762035723433} H17 26 1
1 {} {0.67035179407 0.312036690174 0.644776535038} H18 27 1
1 {} {0.581786984173 0.368372720596 0.383912283195} H19 28 1
1 {} {0.559071535553 0.499423435017 0.425989019432} 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