./iterations/neb1_max2_image01_iter144.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 {} {-0.923025366616 0.981186941317 0.641626546493} N1 1 1
14 {} {-3.91471470646 3.31463948384 3.77203956665} Si1 2 1
14 {} {-0.747630933529 1.06110342598 0.491478332378} Si2 3 1
14 {} {-0.565739120984 1.12052538259 0.8365298679} Si3 4 1
8 {} {-8.85718896992 13.4456216678 -0.610493876203} O 5 1
1 {} {-2.90934859128 1.62541336074 3.30598876345} H1 6 1
1 {} {-1.49278441185 1.65593512585 -0.824243024135} H2 7 1
1 {} {-0.657905195714 1.13497076316 0.398430282533} H3 8 1
1 {} {-1.15752908375 0.896135106772 0.812841422462} H4 9 1
1 {} {-0.886186457198 0.805511207693 0.0587075923999} H5 10 1
1 {} {-0.725663813392 0.744321154432 0.338684811603} H6 11 1
1 {} {-0.70155222263 0.551313191279 0.737353031333} H7 12 1
1 {} {-0.327170590975 0.758024317306 0.833256864287} H8 13 1
1 {} {-4.00411614263 3.31776813577 -0.46409879079} H10 14 1
7 {} {1.9608952954 -0.34433157426 -0.21881264808} N3 15 1
14 {} {4.19136448786 -1.98946755538 -0.183331484968} Si4 16 1
14 {} {1.79656619054 0.116654801389 0.585340483784} Si5 17 1
14 {} {2.02798789136 -0.239794070129 0.330697864317} Si6 18 1
7 {} {5.47656548852 -5.58677255981 0.435132543769} N4 19 1
1 {} {1.82996062893 -0.80210298585 0.635028420938} H11 20 1
1 {} {4.66887913648 -0.685023632209 -0.535509387822} H12 21 1
1 {} {1.78301240283 0.183328755901 0.369746102561} H13 22 1
1 {} {2.03048568043 -0.0935113363004 0.751937431072} H14 23 1
1 {} {1.81930044806 0.351808135455 0.778901090231} H15 24 1
1 {} {1.88661843937 -0.219581840432 0.688622707428} H16 25 1
1 {} {1.49648613646 -0.186181155451 0.739549330733} H17 26 1
1 {} {1.45765271855 -0.340380999575 0.736613078978} H18 27 1
1 {} {3.85293715625 -2.99073346163 -0.65004708825} H19 28 1
1 {} {6.55713032225 -4.79562115076 0.314442198919} 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