./iterations/neb1_max2_image01_iter91.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 {} {-0.922616003807 0.981015657734 0.641587863092} N1 1 1
14 {} {-3.91328757297 3.31373930839 3.77096197343} Si1 2 1
14 {} {-0.747324300191 1.06090208658 0.491479833998} Si2 3 1
14 {} {-0.565431514429 1.12025399049 0.836428790493} Si3 4 1
8 {} {-8.85408347931 13.4413594559 -0.610154016225} O 5 1
1 {} {-2.90829388329 1.62509373222 3.30509450812} H1 6 1
1 {} {-1.49215143947 1.65556759127 -0.823767987613} H2 7 1
1 {} {-0.657629615338 1.13478504023 0.398459755453} H3 8 1
1 {} {-1.15709949864 0.895968919864 0.812767323867} H4 9 1
1 {} {-0.885837002081 0.805374750709 0.0588119612058} H5 10 1
1 {} {-0.725283793442 0.744169121828 0.338712201313} H6 11 1
1 {} {-0.701228833706 0.551202934253 0.737279583287} H7 12 1
1 {} {-0.326927566826 0.757869872509 0.833189050202} H8 13 1
1 {} {-4.00266241966 3.31687018124 -0.46382283849} H10 14 1
7 {} {1.96048854797 -0.344052127684 -0.21855456788} N3 15 1
14 {} {4.19019628229 -1.98865955306 -0.183130015014} Si4 16 1
14 {} {1.79625009896 0.116809791832 0.585341969785} Si5 17 1
14 {} {2.02753729687 -0.239561550359 0.330808532534} Si6 18 1
7 {} {5.47493507679 -5.5847698867 0.435127511777} N4 19 1
1 {} {1.82959013259 -0.801642616227 0.634930555847} H11 20 1
1 {} {4.66758537878 -0.684670880649 -0.535215714053} H12 21 1
1 {} {1.78271125441 0.183465170979 0.36977801347} H13 22 1
1 {} {2.03010853794 -0.0933192708063 0.751905749477} H14 23 1
1 {} {1.81896871662 0.351918535743 0.778857481684} H15 24 1
1 {} {1.88618341951 -0.219333402673 0.688619353548} H16 25 1
1 {} {1.49622822193 -0.185963588551 0.739556268571} H17 26 1
1 {} {1.45738035887 -0.340159637381 0.736583574264} H18 27 1
1 {} {3.85185174339 -2.98961695254 -0.649705687298} H19 28 1
1 {} {6.55512733299 -4.79385378723 0.314481017286} 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