./iterations/neb1_max2_image01_iter22.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 neb1_max2_image01
@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 {} {0.308503796954 0.444727186598 0.518317591989} N1 1 1
14 {} {0.374451135526 0.561326491694 0.54056750457} Si1 2 1
14 {} {0.193355545335 0.455460997522 0.493994374844} Si2 3 1
14 {} {0.354047359964 0.309774625506 0.523432244799} Si3 4 1
8 {} {0.443639140128 0.590799781832 0.436406582941} O 5 1
1 {} {0.316394873801 0.660671945201 0.554716247502} H1 6 1
1 {} {0.436527197469 0.541305792149 0.635615980191} H2 7 1
1 {} {0.169599342859 0.576141949315 0.491326433901} H3 8 1
1 {} {0.142529108622 0.398376221821 0.584260896127} H4 9 1
1 {} {0.169450164707 0.402885796578 0.385359463597} H5 10 1
1 {} {0.415967324963 0.289289551782 0.428131179131} H6 11 1
1 {} {0.278073505984 0.229884674719 0.515448533018} H7 12 1
1 {} {0.40370410541 0.292207007928 0.62967588852} H8 13 1
1 {} {0.423767530366 0.603226971757 0.360461949164} H10 14 1
7 {} {0.727348629304 0.506349165085 0.552310373721} N3 15 1
14 {} {0.689519250632 0.487206536173 0.415428290956} Si4 16 1
14 {} {0.830137514531 0.567847255923 0.579507334127} Si5 17 1
14 {} {0.662509546904 0.45573642506 0.662261951074} Si6 18 1
7 {} {0.578697811188 0.458763782484 0.419358160113} N4 19 1
1 {} {0.712322123286 0.591525324198 0.352823900582} H11 20 1
1 {} {0.731303538161 0.388612621672 0.36043337147} H12 21 1
1 {} {0.874599567313 0.590520041995 0.470319473941} H13 22 1
1 {} {0.888430842298 0.492272272686 0.646391974437} H14 23 1
1 {} {0.821113724596 0.675190777678 0.641684440666} H15 24 1
1 {} {0.579345139843 0.521318770753 0.68107666425} H16 25 1
1 {} {0.718759267243 0.466724474398 0.764935320705} H17 26 1
1 {} {0.637866181088 0.336065141767 0.647839967636} H18 27 1
1 {} {0.551552931372 0.388758737995 0.385453920237} H19 28 1
1 {} {0.530917772805 0.519997997161 0.428880529336} 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