./iterations/neb0_image02_iter18.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_image02
@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 {} {0.262432925632 0.479870971822 0.522591382895} N1 1 1
14 {} {0.331248123128 0.594624381752 0.542610090666} Si1 2 1
14 {} {0.147358347966 0.49038768476 0.498166701909} Si2 3 1
14 {} {0.307357184993 0.344667757885 0.52741818915} Si3 4 1
8 {} {0.404682150059 0.613658821895 0.439636473775} O 5 1
1 {} {0.272486003106 0.693819995574 0.55634938478} H1 6 1
1 {} {0.389972146455 0.575436016178 0.640203775706} H2 7 1
1 {} {0.122914432456 0.61078900758 0.495511111359} H3 8 1
1 {} {0.0963485965148 0.43303153258 0.588201748981} H4 9 1
1 {} {0.122729535956 0.437664891118 0.389667686903} H5 10 1
1 {} {0.369555681317 0.323857501594 0.432436751955} H6 11 1
1 {} {0.231457046115 0.264481256512 0.519730357208} H7 12 1
1 {} {0.356873457379 0.326780449231 0.633676091176} H8 13 1
1 {} {0.38100546606 0.635655680594 0.367470881997} H10 14 1
7 {} {0.770014045825 0.4743134565 0.548375063336} N3 15 1
14 {} {0.730727363798 0.45685155493 0.412052398312} Si4 16 1
14 {} {0.873118401784 0.535460394721 0.575483307519} Si5 17 1
14 {} {0.705679690817 0.42356578738 0.658797076433} Si6 18 1
7 {} {0.618034137914 0.431631360376 0.415130843627} N4 19 1
1 {} {0.755646369704 0.559672694775 0.348796842198} H11 20 1
1 {} {0.771421770654 0.357268132697 0.35749861662} H12 21 1
1 {} {0.918102487456 0.557946936889 0.466598590804} H13 22 1
1 {} {0.931233017343 0.45974683205 0.642575009736} H14 23 1
1 {} {0.86452164167 0.642940949843 0.637655104802} H15 24 1
1 {} {0.622373806678 0.489137996191 0.676897945896} H16 25 1
1 {} {0.762340181486 0.434449388627 0.761028366535} H17 26 1
1 {} {0.681560667792 0.303719335346 0.643803014027} H18 27 1
1 {} {0.592624025284 0.360314326138 0.382936639721} H19 28 1
1 {} {0.570615254256 0.491223275483 0.425121117697} 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