./iterations/neb0_image05_iter13.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_image05
@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 {} {0.280135941085 0.466541105064 0.52093747011} N1 1 1
14 {} {0.348936032274 0.581326214285 0.541206818531} Si1 2 1
14 {} {0.164998751027 0.477167773957 0.496748762851} Si2 3 1
14 {} {0.325160686492 0.331390151644 0.525787808732} Si3 4 1
8 {} {0.422145087302 0.600695073577 0.438193423469} O 5 1
1 {} {0.290349125925 0.680842282773 0.554530432223} H1 6 1
1 {} {0.408013030666 0.562225298246 0.638773359131} H2 7 1
1 {} {0.14072016981 0.597647518665 0.493960686882} H3 8 1
1 {} {0.113814164453 0.419869456922 0.586750485249} H4 9 1
1 {} {0.140621528685 0.424421380775 0.388104696709} H5 10 1
1 {} {0.387375842372 0.310690934689 0.43076665967} H6 11 1
1 {} {0.249246606174 0.251257496874 0.517988577682} H7 12 1
1 {} {0.37472920175 0.313589746553 0.632123444032} H8 13 1
1 {} {0.398794028254 0.622554271829 0.365902203027} H10 14 1
7 {} {0.753568031096 0.486476789148 0.549771487503} N3 15 1
14 {} {0.714013247524 0.469083687684 0.413541556669} Si4 16 1
14 {} {0.856707080467 0.547687019313 0.57690994569} Si5 17 1
14 {} {0.68905446153 0.435950068641 0.66022277366} Si6 18 1
7 {} {0.601502447768 0.444084683165 0.416691399292} N4 19 1
1 {} {0.738979024717 0.571894985936 0.350403445841} H11 20 1
1 {} {0.755102054381 0.369545293501 0.358963064087} H12 21 1
1 {} {0.901460281639 0.5704151719 0.46788113404} H13 22 1
1 {} {0.915092791488 0.472164071001 0.643879491015} H14 23 1
1 {} {0.847938844285 0.655101884271 0.639174879321} H15 24 1
1 {} {0.605722608311 0.50145303692 0.67854016388} H16 25 1
1 {} {0.745628323651 0.446781821421 0.762506032816} H17 26 1
1 {} {0.664833349944 0.316154283481 0.645294159514} H18 27 1
1 {} {0.57627884558 0.372475684379 0.384417159208} H19 28 1
1 {} {0.553512355641 0.503481169056 0.426449044743} 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