./iterations/neb1_max2_image01_iter103.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 {} {-0.922449393985 0.980945945668 0.641572119028} N1 1 1
14 {} {-3.91270673257 3.31337293884 3.77052339521} Si1 2 1
14 {} {-0.747199501053 1.06082014185 0.491480445154} Si2 3 1
14 {} {-0.565306319193 1.12014353447 0.836387652195} Si3 4 1
8 {} {-8.85281955102 13.4396247444 -0.610015693913} O 5 1
1 {} {-2.9078646193 1.62496364408 3.30473054803} H1 6 1
1 {} {-1.49189382101 1.65541800546 -0.823574648725} H2 7 1
1 {} {-0.657517454692 1.13470945138 0.39847175087} H3 8 1
1 {} {-1.15692465838 0.895901282134 0.81273716589} H4 9 1
1 {} {-0.885694774567 0.805319212997 0.0588544390952} H5 10 1
1 {} {-0.725129126104 0.744107244871 0.338723348869} H6 11 1
1 {} {-0.701097215079 0.551158059871 0.737249690083} H7 12 1
1 {} {-0.326828656496 0.757807013795 0.833161450009} H8 13 1
1 {} {-4.0020707574 3.31650471559 -0.46371052647} H10 14 1
7 {} {1.9603230026 -0.343938393502 -0.218449529769} N3 15 1
14 {} {4.18972082503 -1.98833069778 -0.183048017157} Si4 16 1
14 {} {1.79612145033 0.116872872623 0.585342574584} Si5 17 1
14 {} {2.02735390584 -0.23946691529 0.33085357427} Si6 18 1
7 {} {5.47427150256 -5.58395480286 0.435125463766} N4 19 1
1 {} {1.82943934134 -0.801455246737 0.634890724955} H11 20 1
1 {} {4.66705882206 -0.684527311489 -0.535096189433} H12 21 1
1 {} {1.78258868762 0.183520691635 0.369791001144} H13 22 1
1 {} {2.02995504173 -0.093241100545 0.751892855133} H14 23 1
1 {} {1.8188337026 0.351963468433 0.778839733095} H15 24 1
1 {} {1.88600636733 -0.219232289016 0.688617988526} H16 25 1
1 {} {1.49612325124 -0.185875039269 0.739559092256} H17 26 1
1 {} {1.45726950904 -0.340069543423 0.736571565907} H18 27 1
1 {} {3.85140998258 -2.98916253563 -0.649566737812} H19 28 1
1 {} {6.55431212048 -4.79313447391 0.314496816281} 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