./iterations/neb1_max2_image01_iter85.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 {} {-0.924408425045 0.981765633853 0.641757240837} N1 1 1
14 {} {-3.91953636822 3.31768078417 3.77568028424} Si1 2 1
14 {} {-0.748666913871 1.06178366402 0.49147325906} Si2 3 1
14 {} {-0.566778389401 1.12144229814 0.836871364386} Si3 4 1
8 {} {-8.86768106852 13.4600218234 -0.611642114873} O 5 1
1 {} {-2.91291198969 1.6264932461 3.30901006228} H1 6 1
1 {} {-1.49492294952 1.65717686492 -0.825847965404} H2 7 1
1 {} {-0.658836261638 1.13559823996 0.398330706388} H3 8 1
1 {} {-1.15898046451 0.89669657987 0.813091769307} H4 9 1
1 {} {-0.887367113655 0.805972236339 0.058354975715} H5 10 1
1 {} {-0.726947735093 0.744834806309 0.338592273713} H6 11 1
1 {} {-0.702644812791 0.551685701689 0.737601180254} H7 12 1
1 {} {-0.327991663604 0.758546118926 0.833485978507} H8 13 1
1 {} {-4.00902763865 3.32080193259 -0.465031113284} H10 14 1
7 {} {1.96226951761 -0.345275702388 -0.219684588541} N3 15 1
14 {} {4.19531134509 -1.9921974429 -0.184012164094} Si4 16 1
14 {} {1.79763412617 0.116131156267 0.585335463235} Si5 17 1
14 {} {2.02951025368 -0.240579653044 0.330323964671} Si6 18 1
7 {} {5.48207393883 -5.59353871898 0.435149544678} N4 19 1
1 {} {1.83121237452 -0.80365837406 0.63535906441} H11 20 1
1 {} {4.6732501796 -0.686215425914 -0.536501583431} H12 21 1
1 {} {1.78402985205 0.182867868838 0.369638289514} H13 22 1
1 {} {2.03175988044 -0.0941602418548 0.752044469368} H14 23 1
1 {} {1.82042122397 0.351435141023 0.779048424494} H15 24 1
1 {} {1.88808818177 -0.220421203286 0.688634038727} H16 25 1
1 {} {1.4973575172 -0.186916219137 0.739525890807} H17 26 1
1 {} {1.45857290316 -0.341128885904 0.736712762538} H18 27 1
1 {} {3.85660429304 -2.994505659 -0.651200533201} H19 28 1
1 {} {6.56389754957 -4.80159230147 0.314311048585} 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