./iterations/neb1_max2_image01_iter122.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 {} {-0.922847387157 0.981112472023 0.641609728037} N1 1 1
14 {} {-3.91409422888 3.31424811283 3.77157105937} Si1 2 1
14 {} {-0.747497617961 1.06101588926 0.49147898524} Si2 3 1
14 {} {-0.565605382288 1.12040738892 0.836485922281} Si3 4 1
8 {} {-8.85583878977 13.4437685777 -0.610346114624} O 5 1
1 {} {-2.90889003385 1.62527439523 3.30559996633} H1 6 1
1 {} {-1.49250921323 1.65577533213 -0.824036491589} H2 7 1
1 {} {-0.657785381102 1.13489001604 0.398443096531} H3 8 1
1 {} {-1.1573423122 0.896062853369 0.812809206473} H4 9 1
1 {} {-0.886034523922 0.805451880027 0.0587529690271} H5 10 1
1 {} {-0.725498591385 0.744255054923 0.33869671988} H6 11 1
1 {} {-0.701411622203 0.551265254619 0.737321098184} H7 12 1
1 {} {-0.327064930896 0.757957169043 0.833227380626} H8 13 1
1 {} {-4.00348410469 3.31737773035 -0.463978814476} H10 14 1
7 {} {1.96071845304 -0.344210078733 -0.218700442053} N3 15 1
14 {} {4.19085658487 -1.98911625865 -0.183243891487} Si4 16 1
14 {} {1.79642876279 0.116722186883 0.585341129855} Si5 17 1
14 {} {2.02779198552 -0.23969297706 0.330745979751} Si6 18 1
7 {} {5.47585663126 -5.58590185376 0.435130356} N4 19 1
1 {} {1.82979954752 -0.80190283006 0.634985871944} H11 20 1
1 {} {4.66831664695 -0.684870265732 -0.535381706711} H12 21 1
1 {} {1.78288147195 0.183388065348 0.369759976528} H13 22 1
1 {} {2.03032170946 -0.0934278316147 0.751923656804} H14 23 1
1 {} {1.81915622054 0.351856134402 0.778882130459} H15 24 1
1 {} {1.88642930495 -0.219473826668 0.688621249255} H16 25 1
1 {} {1.49637400246 -0.18608656347 0.73955234711} H17 26 1
1 {} {1.45753430421 -0.340284757506 0.736600251156} H18 27 1
1 {} {3.85246524921 -2.99024803482 -0.649898656699} H19 28 1
1 {} {6.55625947874 -4.79485275071 0.314459076055} 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