./neb1_max2_image01.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 neb1_max2_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 {} {-0.924677074649 0.981878040905 0.641782627316} N1 1 1
14 {} {-3.92047294291 3.31827153587 3.77638746863} Si1 2 1
14 {} {-0.74886814594 1.06191579559 0.491472273603} Si2 3 1
14 {} {-0.566980260155 1.12162040269 0.836937697734} Si3 4 1
8 {} {-8.86971908664 13.4628189547 -0.611865152351} O 5 1
1 {} {-2.91360415536 1.62670300641 3.30959692884} H1 6 1
1 {} {-1.49533834578 1.6574180642 -0.826159714225} H2 7 1
1 {} {-0.6590171148 1.13572012301 0.398311364406} H3 8 1
1 {} {-1.15926238526 0.896805642164 0.813140397463} H4 9 1
1 {} {-0.887596448065 0.806061787988 0.0582864823451} H5 10 1
1 {} {-0.727197128067 0.744934579659 0.338574298863} H6 11 1
1 {} {-0.702857040927 0.551758059278 0.737649381478} H7 12 1
1 {} {-0.328151151325 0.758647475308 0.833530482371} H8 13 1
1 {} {-4.00998166303 3.32139122679 -0.465212210527} H10 14 1
7 {} {1.96253645083 -0.345459092794 -0.219853956989} N3 15 1
14 {} {4.196077995 -1.99272770481 -0.18414438134} Si4 16 1
14 {} {1.79784156533 0.116029441797 0.585334488028} Si5 17 1
14 {} {2.0298059621 -0.240732247131 0.330251337232} Si6 18 1
7 {} {5.48314391748 -5.59485299894 0.435152846988} N4 19 1
1 {} {1.8314555175 -0.803960497541 0.635423289634} H11 20 1
1 {} {4.67409922472 -0.686446923658 -0.536694310615} H12 21 1
1 {} {1.78422748457 0.18277834469 0.36961734757} H13 22 1
1 {} {2.03200738504 -0.0942862873032 0.752065260822} H14 23 1
1 {} {1.820638927 0.351362689416 0.779077043163} H15 24 1
1 {} {1.88837366914 -0.220584243757 0.688636239754} H16 25 1
1 {} {1.49752677693 -0.187059000211 0.739521337762} H17 26 1
1 {} {1.4587516427 -0.341274157689 0.736732125385} H18 27 1
1 {} {3.85731660918 -2.99523838244 -0.651424581963} H19 28 1
1 {} {6.56521203701 -4.8027521565 0.314285573533} 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