./iterations/neb0_image06_iter5.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 {} {0.286103169657 0.462084958101 0.52029010536} N1 1 1
14 {} {0.354694999051 0.576904536962 0.540924305433} Si1 2 1
14 {} {0.170880342156 0.472681114806 0.496194976757} Si2 3 1
14 {} {0.331135522169 0.326914840547 0.525329131932} Si3 4 1
8 {} {0.427748412738 0.596704740824 0.437671392975} O 5 1
1 {} {0.296306932258 0.676526237952 0.553893798844} H1 6 1
1 {} {0.414027827809 0.557832372632 0.63827398698} H2 7 1
1 {} {0.146700858077 0.593165486637 0.49349552716} H3 8 1
1 {} {0.119792911031 0.415389461342 0.5863086717} H4 9 1
1 {} {0.146600241973 0.419989475355 0.387507530133} H5 10 1
1 {} {0.393341953528 0.306342002204 0.430257922602} H6 11 1
1 {} {0.255160915213 0.246831950751 0.517371936426} H7 12 1
1 {} {0.380714922878 0.309172552113 0.631657925801} H8 13 1
1 {} {0.404707334562 0.618190177426 0.36518544889} H10 14 1
7 {} {0.748029110803 0.490597510405 0.550252073512} N3 15 1
14 {} {0.708467982412 0.473134600665 0.413956890693} Si4 16 1
14 {} {0.851166010815 0.551843755862 0.577435912492} Si5 17 1
14 {} {0.683508785325 0.440028526157 0.660711359113} Si6 18 1
7 {} {0.596094559333 0.448066311527 0.417197597376} N4 19 1
1 {} {0.733404377938 0.576073168682 0.350872274565} H11 20 1
1 {} {0.749662702238 0.373613559224 0.359443843316} H12 21 1
1 {} {0.895895492841 0.574533070264 0.468368214765} H13 22 1
1 {} {0.909578338029 0.476290237954 0.644426641297} H14 23 1
1 {} {0.842385380069 0.659276575097 0.639684516926} H15 24 1
1 {} {0.600172254925 0.505582639704 0.679089007844} H16 25 1
1 {} {0.740088119183 0.450917470136 0.763047151741} H17 26 1
1 {} {0.659228732255 0.32024997775 0.645764134745} H18 27 1
1 {} {0.570854164532 0.376520312676 0.384884673043} H19 28 1
1 {} {0.547981595334 0.507510733749 0.4269236117} 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