./iterations/neb0_image06_iter13.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 neb0_image06
@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 {} {0.286041148286 0.46204607239 0.520345298907} N1 1 1
14 {} {0.354673464589 0.576896117631 0.540919854668} Si1 2 1
14 {} {0.170891345363 0.472689412329 0.496152946407} Si2 3 1
14 {} {0.331165755234 0.326946205815 0.525310975808} Si3 4 1
8 {} {0.427681889114 0.596818458042 0.437765649956} O 5 1
1 {} {0.296303491913 0.676497339468 0.553977192604} H1 6 1
1 {} {0.414030716889 0.55781536302 0.638235447932} H2 7 1
1 {} {0.14672143856 0.593192684531 0.493418500249} H3 8 1
1 {} {0.119796643599 0.415421062504 0.586234874977} H4 9 1
1 {} {0.146619434628 0.419945604769 0.387522074982} H5 10 1
1 {} {0.393338122009 0.306276098368 0.43024241836} H6 11 1
1 {} {0.255238587979 0.246855515266 0.517454034318} H7 12 1
1 {} {0.380740863261 0.309153058443 0.631627584979} H8 13 1
1 {} {0.404697311351 0.618219240149 0.365220144226} H10 14 1
7 {} {0.748022512326 0.490609270268 0.550251643349} N3 15 1
14 {} {0.708512184133 0.473130485388 0.413981609317} Si4 16 1
14 {} {0.851135963753 0.551863411825 0.577409936015} Si5 17 1
14 {} {0.683505233705 0.440056036739 0.660676860375} Si6 18 1
7 {} {0.596091601121 0.448032416463 0.417177508241} N4 19 1
1 {} {0.733416915513 0.576006029682 0.350922956526} H11 20 1
1 {} {0.749688187418 0.373670392018 0.359406550864} H12 21 1
1 {} {0.895884094286 0.574580349781 0.468386646519} H13 22 1
1 {} {0.909543990143 0.476317556577 0.644378197075} H14 23 1
1 {} {0.84237688002 0.659256579921 0.639707313489} H15 24 1
1 {} {0.600174440751 0.505563287006 0.67907754389} H16 25 1
1 {} {0.740034658027 0.450903563967 0.763011768766} H17 26 1
1 {} {0.659232226564 0.320265116098 0.645814227088} H18 27 1
1 {} {0.570870001172 0.376492835009 0.384903772877} H19 28 1
1 {} {0.548004850873 0.507448793186 0.426887042262} 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