./iterations/neb0_image05_iter9.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 {} {0.280136823984 0.466488794152 0.520901753534} N1 1 1
14 {} {0.348931203362 0.581344690207 0.541178570353} Si1 2 1
14 {} {0.165004377412 0.47714629389 0.496764568042} Si2 3 1
14 {} {0.325165092705 0.331367831668 0.525794043635} Si3 4 1
8 {} {0.422031517157 0.600812976217 0.438186625577} O 5 1
1 {} {0.290339541951 0.680891548513 0.554498662718} H1 6 1
1 {} {0.408047646939 0.562223595966 0.638806242421} H2 7 1
1 {} {0.140737048991 0.597594589427 0.493999724395} H3 8 1
1 {} {0.113835475807 0.419826443163 0.586792108241} H4 9 1
1 {} {0.140634002683 0.424405776849 0.388066462014} H5 10 1
1 {} {0.387394014847 0.310714981465 0.430783021564} H6 11 1
1 {} {0.249233871132 0.251240286213 0.517942050359} H7 12 1
1 {} {0.374748192701 0.313580362674 0.632158475172} H8 13 1
1 {} {0.398786410326 0.622546368299 0.365874702258} H10 14 1
7 {} {0.753562251567 0.48648006584 0.549727558578} N3 15 1
14 {} {0.714030396211 0.469116032529 0.413541981527} Si4 16 1
14 {} {0.856715437877 0.547696514793 0.576940745815} Si5 17 1
14 {} {0.689039175453 0.435938663002 0.660249831922} Si6 18 1
7 {} {0.601512886347 0.444014531271 0.416686996497} N4 19 1
1 {} {0.73895660861 0.57192383007 0.350389851495} H11 20 1
1 {} {0.755132614018 0.369515151919 0.358961585378} H12 21 1
1 {} {0.90144801263 0.570414914736 0.467876377145} H13 22 1
1 {} {0.915097051412 0.472183001421 0.643901187861} H14 23 1
1 {} {0.847930787794 0.655132050739 0.63917382747} H15 24 1
1 {} {0.605720405528 0.501463929643 0.678561416461} H16 25 1
1 {} {0.745629251314 0.446796963683 0.762522056673} H17 26 1
1 {} {0.66480555669 0.316158701057 0.645276200686} H18 27 1
1 {} {0.576319870086 0.372477614292 0.384412625955} H19 28 1
1 {} {0.553508423627 0.503471847936 0.426451313172} 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