./iterations/neb0_image06_iter19.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_image06
@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 {} {0.28603234783 0.462039746962 0.520383054615} N1 1 1
14 {} {0.354655955756 0.576919115185 0.540930965219} Si1 2 1
14 {} {0.170914949357 0.472668197876 0.496105909644} Si2 3 1
14 {} {0.331188787295 0.326960055856 0.525297014193} Si3 4 1
8 {} {0.427633513678 0.596926939261 0.437830058144} O 5 1
1 {} {0.296263072333 0.676489791884 0.554089336484} H1 6 1
1 {} {0.414043127701 0.55777698837 0.638226549624} H2 7 1
1 {} {0.146737811771 0.593257824597 0.493321542527} H3 8 1
1 {} {0.119762288709 0.415439815308 0.586197112635} H4 9 1
1 {} {0.146634759469 0.419887541402 0.387494510255} H5 10 1
1 {} {0.393338083239 0.306221767483 0.43021261192} H6 11 1
1 {} {0.255286257446 0.2468360404 0.517539607} H7 12 1
1 {} {0.380799831848 0.309142578478 0.631626801324} H8 13 1
1 {} {0.404675242574 0.618261902599 0.365258328569} H10 14 1
7 {} {0.748006848527 0.490611721987 0.550245724019} N3 15 1
14 {} {0.708537955223 0.473113110531 0.413989826561} Si4 16 1
14 {} {0.851106223405 0.551885101038 0.57738388809} Si5 17 1
14 {} {0.683486372795 0.44008451334 0.660667978234} Si6 18 1
7 {} {0.596104683128 0.447984061221 0.417166687147} N4 19 1
1 {} {0.733444709524 0.57599506623 0.350945931291} H11 20 1
1 {} {0.749738024189 0.373686609188 0.359356933572} H12 21 1
1 {} {0.895878126669 0.57464355403 0.468373584504} H13 22 1
1 {} {0.909524891875 0.476322959749 0.644340870222} H14 23 1
1 {} {0.842359454106 0.659271859295 0.63975123402} H15 24 1
1 {} {0.600155434636 0.505561220298 0.679057469333} H16 25 1
1 {} {0.74000106575 0.450898824234 0.763008283797} H17 26 1
1 {} {0.659231056421 0.320245009223 0.645850702647} H18 27 1
1 {} {0.570888691338 0.376397423629 0.384903256473} H19 28 1
1 {} {0.548004388152 0.507439018218 0.426864806157} 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