./iterations/neb0_image06_iter6.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_image06
@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 {} {0.286093842635 0.46207915676 0.5203070922} N1 1 1
14 {} {0.35467636132 0.576888643338 0.540937201321} Si1 2 1
14 {} {0.170870269283 0.472694795362 0.496186684927} Si2 3 1
14 {} {0.331145526123 0.326921987001 0.5253316391} Si3 4 1
8 {} {0.42773898153 0.596733450974 0.437696757956} O 5 1
1 {} {0.296312013164 0.676515081717 0.553910290397} H1 6 1
1 {} {0.414025831477 0.55783165849 0.638257257465} H2 7 1
1 {} {0.146708561259 0.593158203238 0.493478680765} H3 8 1
1 {} {0.119800435154 0.415400742736 0.586282408725} H4 9 1
1 {} {0.146605810253 0.419980154459 0.38751646116} H5 10 1
1 {} {0.393340748803 0.306324472794 0.430254736878} H6 11 1
1 {} {0.255184517801 0.246843803709 0.51739166493} H7 12 1
1 {} {0.380715000238 0.309167800152 0.631641392907} H8 13 1
1 {} {0.404703734043 0.618198845022 0.365183864655} H10 14 1
7 {} {0.748030010901 0.490603058326 0.550252226883} N3 15 1
14 {} {0.708468825228 0.473127110383 0.413964828941} Si4 16 1
14 {} {0.851161637871 0.551852355692 0.577433421558} Si5 17 1
14 {} {0.683507214601 0.44002715321 0.660699445986} Si6 18 1
7 {} {0.596103714202 0.448061016298 0.417190584586} N4 19 1
1 {} {0.733406059587 0.576051015784 0.350887482731} H11 20 1
1 {} {0.749665855395 0.373634718754 0.359436858994} H12 21 1
1 {} {0.895891213352 0.5745425243 0.46837730842} H13 22 1
1 {} {0.909566667399 0.476300957925 0.64441164628} H14 23 1
1 {} {0.842384477891 0.659263513445 0.639685187696} H15 24 1
1 {} {0.600175239752 0.505576475901 0.679087381246} H16 25 1
1 {} {0.740072598022 0.450913566621 0.763034336833} H17 26 1
1 {} {0.659231344656 0.320263973067 0.645779018791} H18 27 1
1 {} {0.570857540911 0.37652533973 0.384892789264} H19 28 1
1 {} {0.547989916515 0.507486783711 0.426911914656} 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