./neb1_max1_image01.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 neb1_max1_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 {} {0.253551051748 0.486324804785 0.523201803193} N1 1 1
14 {} {0.322408716399 0.601229755824 0.543228685409} Si1 2 1
14 {} {0.138534228322 0.496951273003 0.498993791088} Si2 3 1
14 {} {0.29843568105 0.351282365101 0.528157732538} Si3 4 1
8 {} {0.395291788847 0.620533461494 0.440541584494} O 5 1
1 {} {0.263591807051 0.700592376103 0.556999476912} H1 6 1
1 {} {0.381263645436 0.582029429293 0.641214340718} H2 7 1
1 {} {0.114062487625 0.617441729505 0.496370121945} H3 8 1
1 {} {0.0876496338665 0.439579296025 0.589034281698} H4 9 1
1 {} {0.113870606434 0.444267937932 0.390353360897} H5 10 1
1 {} {0.360688970813 0.330477199958 0.433180970296} H6 11 1
1 {} {0.222517361552 0.27106548283 0.52042448307} H7 12 1
1 {} {0.348040090427 0.333398653539 0.634569356401} H8 13 1
1 {} {0.372110508376 0.642280553465 0.368257581132} H10 14 1
7 {} {0.778276056149 0.468127856553 0.547429231373} N3 15 1
14 {} {0.739057162212 0.450745634316 0.411275618081} Si4 16 1
14 {} {0.881364972412 0.52918312684 0.575014585951} Si5 17 1
14 {} {0.713966811795 0.417382669691 0.658149836643} Si6 18 1
7 {} {0.626390745964 0.425442572844 0.414447928735} N4 19 1
1 {} {0.763901024901 0.55347592278 0.348093007111} H11 20 1
1 {} {0.779886269318 0.350982714167 0.356729071527} H12 21 1
1 {} {0.926419153842 0.551739464916 0.46581649915} H13 22 1
1 {} {0.939377003193 0.453628273335 0.641970986327} H14 23 1
1 {} {0.87283707728 0.636823840577 0.636878283817} H15 24 1
1 {} {0.630658703177 0.482980786294 0.676255967701} H16 25 1
1 {} {0.770646250331 0.428332164874 0.760315449566} H17 26 1
1 {} {0.689828781874 0.29760373011 0.643051418191} H18 27 1
1 {} {0.601048260179 0.35402353262 0.382119869756} H19 28 1
1 {} {0.578759104777 0.485041740749 0.424345260625} 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