./neb0_image08.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_image08
@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 {} {0.298282687728 0.452291254999 0.519495640246} N1 1 1
14 {} {0.365280109962 0.568497720513 0.540897472847} Si1 2 1
14 {} {0.183235471612 0.463151919038 0.494930323009} Si2 3 1
14 {} {0.343760163233 0.317360616953 0.524267783527} Si3 4 1
8 {} {0.43619605282 0.594105344212 0.436990159435} O 5 1
1 {} {0.30718819878 0.668183682208 0.554505377807} H1 6 1
1 {} {0.426495155735 0.548591830557 0.636877532246} H2 7 1
1 {} {0.159413491954 0.583881681344 0.492204962831} H3 8 1
1 {} {0.132304509174 0.406050720865 0.585168979538} H4 9 1
1 {} {0.159244685188 0.410482303298 0.386269509688} H5 10 1
1 {} {0.405797083724 0.296819468092 0.428997099953} H6 11 1
1 {} {0.267775464232 0.237380179294 0.516384831316} H7 12 1
1 {} {0.393454629235 0.299771093214 0.630580469645} H8 13 1
1 {} {0.414931285256 0.610276576407 0.36240789018} H10 14 1
7 {} {0.736620619797 0.499339275021 0.551357422343} N3 15 1
14 {} {0.698436405131 0.480812638087 0.414738351978} Si4 16 1
14 {} {0.839571499696 0.560741628368 0.578567721398} Si5 17 1
14 {} {0.671876388758 0.448724670662 0.661589647716} Si6 18 1
7 {} {0.58643308662 0.453792687313 0.418280723539} N4 19 1
1 {} {0.721854947114 0.584584485387 0.352030838022} H11 20 1
1 {} {0.739867393828 0.381701226967 0.359765932925} H12 21 1
1 {} {0.88410758952 0.583417390018 0.469408448429} H13 22 1
1 {} {0.897867962834 0.485112127929 0.645431949245} H14 23 1
1 {} {0.830665682222 0.668047801164 0.640838453921} H15 24 1
1 {} {0.588633611751 0.514206554256 0.680224338717} H16 25 1
1 {} {0.728234065565 0.459626261151 0.764078216416} H17 26 1
1 {} {0.647432160567 0.328998464851 0.64700400003} H18 27 1
1 {} {0.560574834876 0.382867313121 0.38520912669} H19 28 1
1 {} {0.538898718582 0.51415142325 0.427917347374} 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