./iterations/neb1_max2_image01_iter133.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 {} {-0.925207310466 0.982099899579 0.641832732807} N1 1 1
14 {} {-3.92232146768 3.31943750712 3.77778324399} Si1 2 1
14 {} {-0.749265319242 1.0621765847 0.491470328598} Si2 3 1
14 {} {-0.567378694036 1.12197192903 0.837068620379} Si3 4 1
8 {} {-8.87374153888 13.4683396746 -0.612305363159} O 5 1
1 {} {-2.91497028815 1.62711701199 3.31075523193} H1 6 1
1 {} {-1.49615821662 1.65789412112 -0.826775015305} H2 7 1
1 {} {-0.659374066098 1.13596068456 0.398273188985} H3 8 1
1 {} {-1.15981881444 0.897020899264 0.813236375233} H4 9 1
1 {} {-0.888049087179 0.806238536775 0.0581512964468} H5 10 1
1 {} {-0.727689356926 0.745131503098 0.338538821763} H6 11 1
1 {} {-0.703275917256 0.551900872017 0.73774451661} H7 12 1
1 {} {-0.328465933483 0.758847523189 0.833618319995} H8 13 1
1 {} {-4.01186462838 3.32255432135 -0.465569643568} H10 14 1
7 {} {1.96306329903 -0.345821051869 -0.220188240815} N3 15 1
14 {} {4.19759113792 -1.99377428687 -0.18440533955} Si4 16 1
14 {} {1.79825098962 0.115828687155 0.585332563254} Si5 17 1
14 {} {2.03038960413 -0.241033423271 0.330107991889} Si6 18 1
7 {} {5.48525574269 -5.59744700354 0.435159364783} N4 19 1
1 {} {1.8319354107 -0.80455680101 0.635550051459} H11 20 1
1 {} {4.67577499168 -0.686903832561 -0.537074697761} H12 21 1
1 {} {1.78461755343 0.182601650182 0.369576014292} H13 22 1
1 {} {2.03249588681 -0.0945350641876 0.752106297076} H14 23 1
1 {} {1.82106860916 0.351219691113 0.779133528053} H15 24 1
1 {} {1.88893713779 -0.220906038006 0.688640583938} H16 25 1
1 {} {1.49786084617 -0.18734080833 0.739512351382} H17 26 1
1 {} {1.45910442233 -0.341560881742 0.736770341988} H18 27 1
1 {} {3.85872251311 -2.99668456441 -0.651866788752} H19 28 1
1 {} {6.56780645112 -4.80504137141 0.314235293225} 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