./iterations/neb0_image03_iter9.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_image03
@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 {} {0.268253850069 0.475250324975 0.5220087207} N1 1 1
14 {} {0.337231013929 0.590173704687 0.541939974913} Si1 2 1
14 {} {0.153162289697 0.485881473229 0.497815621805} Si2 3 1
14 {} {0.313262894212 0.340214098668 0.52681276979} Si3 4 1
8 {} {0.410206600862 0.609501245467 0.439240377309} O 5 1
1 {} {0.27845928572 0.689650493695 0.555642190513} H1 6 1
1 {} {0.396167564832 0.571005860672 0.639888065318} H2 7 1
1 {} {0.128878628515 0.606375212205 0.49506593982} H3 8 1
1 {} {0.102043222052 0.428608946464 0.587824687036} H4 9 1
1 {} {0.128756742876 0.433200898774 0.389110087909} H5 10 1
1 {} {0.375562576053 0.319498619175 0.431863664789} H6 11 1
1 {} {0.237385525445 0.260010418352 0.519017907607} H7 12 1
1 {} {0.36289359443 0.322371341875 0.633217806764} H8 13 1
1 {} {0.386949792582 0.631280821538 0.367056286069} H10 14 1
7 {} {0.76456899559 0.478331050878 0.548685002201} N3 15 1
14 {} {0.725130372552 0.461017207907 0.412494936403} Si4 16 1
14 {} {0.867769444751 0.539487606484 0.576079782367} Si5 17 1
14 {} {0.700097423538 0.427674326671 0.65935031865} Si6 18 1
7 {} {0.612547908048 0.435761988081 0.415695809861} N4 19 1
1 {} {0.750018960734 0.563743755318 0.349370689844} H11 20 1
1 {} {0.766107450527 0.361302249338 0.357981761347} H12 21 1
1 {} {0.912531376866 0.562198912399 0.466902375614} H13 22 1
1 {} {0.926080828591 0.464003313124 0.642926017169} H14 23 1
1 {} {0.858990116212 0.646959574458 0.6381668578} H15 24 1
1 {} {0.616800411245 0.493274686794 0.67753422672} H16 25 1
1 {} {0.756716568478 0.438611509166 0.761535075718} H17 26 1
1 {} {0.675891810188 0.307959103277 0.644272612523} H18 27 1
1 {} {0.587286682871 0.364299710809 0.383412689307} H19 28 1
1 {} {0.564682020157 0.495319903818 0.425508315039} 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