./iterations/neb0_image06_iter12.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 {} {0.286049751535 0.462051322342 0.520332981945} N1 1 1
14 {} {0.354683490553 0.576902138895 0.540913557942} Si1 2 1
14 {} {0.170892854052 0.472685039441 0.496161390871} Si2 3 1
14 {} {0.331158905333 0.326940022298 0.525312468505} Si3 4 1
8 {} {0.427693977533 0.596791809478 0.437754716608} O 5 1
1 {} {0.296303724058 0.676504019511 0.553959698381} H1 6 1
1 {} {0.414030706764 0.557818716137 0.638244874174} H2 7 1
1 {} {0.146716437093 0.59318959309 0.493434977291} H3 8 1
1 {} {0.119795264849 0.415413786015 0.586251712003} H4 9 1
1 {} {0.146615285413 0.419955058176 0.387518966784} H5 10 1
1 {} {0.393338801753 0.306290161155 0.430246140588} H6 11 1
1 {} {0.255221770698 0.246850314462 0.517436570477} H7 12 1
1 {} {0.380736036599 0.309156904468 0.631635659341} H8 13 1
1 {} {0.404698192854 0.61821401361 0.365209396581} H10 14 1
7 {} {0.748023336497 0.490606289745 0.550252072143} N3 15 1
14 {} {0.708509256238 0.473134789351 0.413975719185} Si4 16 1
14 {} {0.851141723827 0.551857841948 0.577414251855} Si5 17 1
14 {} {0.683506992481 0.440052707074 0.660684384193} Si6 18 1
7 {} {0.596082184479 0.448038568046 0.417181279677} N4 19 1
1 {} {0.733414008358 0.576019584598 0.350912608815} H11 20 1
1 {} {0.749682741345 0.373657706481 0.359414400188} H12 21 1
1 {} {0.895886721603 0.574570386077 0.468382601606} H13 22 1
1 {} {0.909551698853 0.476311409993 0.644388996201} H14 23 1
1 {} {0.842378633322 0.659262015855 0.63970318235} H15 24 1
1 {} {0.600173904409 0.505567264449 0.679079927587} H16 25 1
1 {} {0.740045966631 0.450906354588 0.763019343953} H17 26 1
1 {} {0.659231095807 0.320260106454 0.645803284673} H18 27 1
1 {} {0.570867967841 0.376500435163 0.384900719847} H19 28 1
1 {} {0.548002521216 0.507459995544 0.426894691464} 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