./iterations/neb0_image03_iter2.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_image03
@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 {} {0.26834169573 0.475247167018 0.521830130993} N1 1 1
14 {} {0.33700592251 0.59012860194 0.542431165616} Si1 2 1
14 {} {0.153158933978 0.485795579012 0.497795302094} Si2 3 1
14 {} {0.313342871822 0.340062272217 0.526893771539} Si3 4 1
8 {} {0.410000075065 0.609778847364 0.439248096192} O 5 1
1 {} {0.27852363716 0.689718669131 0.555442387409} H1 6 1
1 {} {0.396270615893 0.570992916381 0.639905335123} H2 7 1
1 {} {0.128913834784 0.606359813303 0.495117203132} H3 8 1
1 {} {0.102004974604 0.428521437035 0.587960718408} H4 9 1
1 {} {0.128820654601 0.433173242876 0.38906590474} H5 10 1
1 {} {0.375579412459 0.31954629942 0.431849314548} H6 11 1
1 {} {0.237336242445 0.259961685615 0.518908421846} H7 12 1
1 {} {0.36295478906 0.322345048058 0.633289456652} H8 13 1
1 {} {0.38694107558 0.631338625177 0.366750186434} H10 14 1
7 {} {0.764603227842 0.478297551654 0.548772879621} N3 15 1
14 {} {0.725082513428 0.460887172693 0.412457082155} Si4 16 1
14 {} {0.867755484979 0.539531625555 0.575962192207} Si5 17 1
14 {} {0.70009697167 0.427757224073 0.659267950823} Si6 18 1
7 {} {0.612592022203 0.435793677257 0.415735562406} N4 19 1
1 {} {0.749980977975 0.563841107804 0.349359326221} H11 20 1
1 {} {0.766236040766 0.361273248422 0.357982328644} H12 21 1
1 {} {0.91248823277 0.562227662089 0.466866249742} H13 22 1
1 {} {0.926188551919 0.463978172465 0.642987474955} H14 23 1
1 {} {0.85896747047 0.647031021042 0.638209933685} H15 24 1
1 {} {0.616744280417 0.493313721504 0.677614001159} H16 25 1
1 {} {0.756706966633 0.438642350618 0.761602332132} H17 26 1
1 {} {0.675801831681 0.307922404855 0.644249133195} H18 27 1
1 {} {0.587433176932 0.364230413198 0.383392696291} H19 28 1
1 {} {0.564561465133 0.495270790205 0.425474032454} 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