./iterations/neb0_image01_iter6.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_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 {} {0.25643715372 0.483960929745 0.523074404975} N1 1 1
14 {} {0.325472702774 0.599034626714 0.542647421463} Si1 2 1
14 {} {0.14147345811 0.494604447808 0.498872744773} Si2 3 1
14 {} {0.301433024354 0.349074213709 0.527851867054} Si3 4 1
8 {} {0.398122101765 0.618382983443 0.440424981451} O 5 1
1 {} {0.266569399245 0.69845175418 0.556724587324} H1 6 1
1 {} {0.384305224962 0.579783859898 0.640973818627} H2 7 1
1 {} {0.117042871728 0.615142367588 0.49615017022} H3 8 1
1 {} {0.0904276537854 0.437394912695 0.588790004818} H4 9 1
1 {} {0.116890250187 0.44198883648 0.390138578988} H5 10 1
1 {} {0.36370999478 0.328274836635 0.432931044358} H6 11 1
1 {} {0.225526641869 0.268787486815 0.520072912667} H7 12 1
1 {} {0.351050046722 0.331137585685 0.634308218462} H8 13 1
1 {} {0.375069797909 0.640050640498 0.368103578673} H10 14 1
7 {} {0.775559550541 0.470136614392 0.547594747832} N3 15 1
14 {} {0.736388493167 0.452953680004 0.411612727969} Si4 16 1
14 {} {0.87871273682 0.531188222549 0.575308322737} Si5 17 1
14 {} {0.711183869266 0.419472883987 0.658450643919} Si6 18 1
7 {} {0.623400230257 0.427591541105 0.414718890053} N4 19 1
1 {} {0.761056377772 0.555529626231 0.348385289321} H11 20 1
1 {} {0.777142897229 0.353098460633 0.357000602359} H12 21 1
1 {} {0.923607723205 0.553963080816 0.46590179157} H13 22 1
1 {} {0.936883412939 0.455874103413 0.641964082886} H14 23 1
1 {} {0.870054834199 0.638801708454 0.637137901516} H15 24 1
1 {} {0.627863556427 0.485084569976 0.676533811768} H16 25 1
1 {} {0.767776894417 0.430418528149 0.760549557156} H17 26 1
1 {} {0.686951642604 0.299780610526 0.643281426663} H18 27 1
1 {} {0.598357590319 0.356083519406 0.382419125681} H19 28 1
1 {} {0.575963824116 0.486921724735 0.424497321048} 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