./iterations/neb0_image05_iter18.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_image05
@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 {} {0.280126392413 0.466601941998 0.520965868997} N1 1 1
14 {} {0.348977281501 0.581311986848 0.541248221225} Si1 2 1
14 {} {0.164989170175 0.477229382947 0.496723708295} Si2 3 1
14 {} {0.325151659144 0.331433984914 0.525775017276} Si3 4 1
8 {} {0.422274753208 0.600482522428 0.438193568445} O 5 1
1 {} {0.290381113808 0.680759539929 0.554564585762} H1 6 1
1 {} {0.407977447896 0.56221717588 0.63875893255} H2 7 1
1 {} {0.140689617531 0.597755474663 0.493880933036} H3 8 1
1 {} {0.113759771252 0.41994895136 0.586695044344} H4 9 1
1 {} {0.140599323103 0.424446488848 0.388153310184} H5 10 1
1 {} {0.387334620409 0.310654980304 0.430729421083} H6 11 1
1 {} {0.249249436782 0.251280720051 0.518074151447} H7 12 1
1 {} {0.374709793019 0.313611202257 0.632079358803} H8 13 1
1 {} {0.398851370404 0.622551670041 0.365996302346} H10 14 1
7 {} {0.753568041214 0.486467596433 0.549787447244} N3 15 1
14 {} {0.7140033615 0.469058970956 0.41354861634} Si4 16 1
14 {} {0.856705048887 0.547670302835 0.576866641788} Si5 17 1
14 {} {0.689072011343 0.435954641507 0.660209159819} Si6 18 1
7 {} {0.601430644044 0.444112596671 0.416663276622} N4 19 1
1 {} {0.739025589806 0.571852427568 0.350427629131} H11 20 1
1 {} {0.7550507667 0.369567486689 0.358957440364} H12 21 1
1 {} {0.901487096388 0.570417416597 0.467870063827} H13 22 1
1 {} {0.915092904734 0.472115113239 0.643841319069} H14 23 1
1 {} {0.847953370018 0.655059660157 0.639184162672} H15 24 1
1 {} {0.605718024269 0.501438264588 0.678496737842} H16 25 1
1 {} {0.745634788872 0.446758145354 0.76249353355} H17 26 1
1 {} {0.664884153385 0.316129660082 0.645321492423} H18 27 1
1 {} {0.5762306444 0.372546575373 0.384462698221} H19 28 1
1 {} {0.553505741095 0.503533477309 0.426451912455} 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