./iterations/neb0_image09_iter8.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_image09
@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 {} {0.304654435754 0.448277761456 0.51841649668} N1 1 1
14 {} {0.370948916479 0.563144819938 0.54180981431} Si1 2 1
14 {} {0.189212433862 0.459025864441 0.49449122339} Si2 3 1
14 {} {0.349720683757 0.312919171396 0.523863442757} Si3 4 1
8 {} {0.439755479855 0.589871321926 0.437635143809} O 5 1
1 {} {0.314675125401 0.663034970798 0.552300278215} H1 6 1
1 {} {0.432522121004 0.544236809168 0.63632301438} H2 7 1
1 {} {0.165253559839 0.579475044182 0.491830648008} H3 8 1
1 {} {0.138358879789 0.401687963793 0.584649989749} H4 9 1
1 {} {0.1651539998 0.406270618758 0.385873766279} H5 10 1
1 {} {0.411713088679 0.292594228649 0.428560990896} H6 11 1
1 {} {0.273647168978 0.23319341274 0.515735438746} H7 12 1
1 {} {0.399213420831 0.295473260105 0.629995269092} H8 13 1
1 {} {0.422098050133 0.605620774397 0.360937765327} H10 14 1
7 {} {0.730908222988 0.503585893706 0.552005667086} N3 15 1
14 {} {0.692570606722 0.484838953203 0.415100803709} Si4 16 1
14 {} {0.833782636393 0.564570276012 0.578900287355} Si5 17 1
14 {} {0.666572789721 0.452883906838 0.661783972575} Si6 18 1
7 {} {0.58198996304 0.457730919794 0.418715454222} N4 19 1
1 {} {0.716158219044 0.588829084928 0.352546339404} H11 20 1
1 {} {0.733218192277 0.386374130444 0.360744438984} H12 21 1
1 {} {0.878636212304 0.587357184423 0.469969292711} H13 22 1
1 {} {0.89236392834 0.489143640147 0.645970335366} H14 23 1
1 {} {0.825184279943 0.672069642589 0.6412479397} H15 24 1
1 {} {0.583098061559 0.518273149894 0.680772916002} H16 25 1
1 {} {0.722753516523 0.463686082161 0.76460633058} H17 26 1
1 {} {0.64189894904 0.333064141886 0.647448920662} H18 27 1
1 {} {0.554353444413 0.38812126002 0.3860583758} H19 28 1
1 {} {0.534017564922 0.51761405844 0.428126202863} 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