./iterations/neb0_image01_iter17.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_image01
@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 {} {0.256575602993 0.484260056775 0.523104563165} N1 1 1
14 {} {0.325347357021 0.599044794469 0.543003071528} Si1 2 1
14 {} {0.141580975051 0.494832037271 0.498595944542} Si2 3 1
14 {} {0.301451279666 0.349127746636 0.527894489496} Si3 4 1
8 {} {0.398666084769 0.618082580027 0.440148711053} O 5 1
1 {} {0.266521477156 0.698215644134 0.55692548892} H1 6 1
1 {} {0.383997999356 0.579867610424 0.640711499437} H2 7 1
1 {} {0.117026125954 0.615199427252 0.496087398563} H3 8 1
1 {} {0.0908323515848 0.437414774611 0.58862648383} H4 9 1
1 {} {0.11677087057 0.442106951132 0.390164050724} H5 10 1
1 {} {0.363652696236 0.328230104045 0.432930846923} H6 11 1
1 {} {0.225560953271 0.268921377484 0.520271531247} H7 12 1
1 {} {0.350934866955 0.3312144091 0.634195178451} H8 13 1
1 {} {0.375003242413 0.64010952438 0.367967480102} H10 14 1
7 {} {0.775421381761 0.470215533735 0.547829640022} N3 15 1
14 {} {0.736268081123 0.452787805839 0.411525376294} Si4 16 1
14 {} {0.878498007232 0.531293633151 0.575122873623} Si5 17 1
14 {} {0.711227189596 0.419437777852 0.65838505135} Si6 18 1
7 {} {0.623557191005 0.427459541645 0.414665302089} N4 19 1
1 {} {0.761164753605 0.555550930996 0.348297859722} H11 20 1
1 {} {0.776918742023 0.353148706893 0.357010807595} H12 21 1
1 {} {0.923627288648 0.553704918685 0.466278458991} H13 22 1
1 {} {0.936365416537 0.455621767433 0.642306113926} H14 23 1
1 {} {0.870073990784 0.638864229759 0.637086362014} H15 24 1
1 {} {0.627942397551 0.485019832653 0.676403470321} H16 25 1
1 {} {0.767920394269 0.430376877527 0.760559903053} H17 26 1
1 {} {0.68713245856 0.299670045806 0.643319753984} H18 27 1
1 {} {0.598125049609 0.356139746695 0.382382879265} H19 28 1
1 {} {0.576269745669 0.487049969941 0.424619991813} 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