[ase-users] Bug in spacegroup 154

[Jens Jørgen Mortensen]

On 02/18/2016 10:53 AM, Maxime van den Bossche wrote:
> Hello!
>
> I came across a bug when trying to read in the following
> quartz SiO2 structure (in CIF format), which belongs
> to the P 32 2 1 spacegroup (number 154).
>
> http://rruff.geo.arizona.edu/AMS/CIF_text_files/00859_cif.txt
>
> The number of atoms, as well as atomic positions in the resulting
> Atoms object are incorrect, and it seems to be due to errors in
> the way the spacegroup's symmetry operations are defined.
>
> The last three lines in the "symmetry operations" block
> of the entry 154 in /ase/lattice/spacegroup/spacegroup.dat
> are as follows:
>
>     0  1  0     1  0  0     0  0 -1    0.0000000000 0.0000000000  
> 0.0000000000
>     1 -1  0     0 -1  0     0  0 -1    0.0000000000 0.0000000000  
> 0.3333333333
>    -1  0  0    -1  1  0     0  0 -1    0.0000000000 0.0000000000  
> 0.6666666667
>
> but the symmetry translations should be corrected to:
>
>     0  1  0     1  0  0     0  0 -1    0.0000000000 0.0000000000  
> 0.6666666667
>     1 -1  0     0 -1  0     0  0 -1    0.0000000000 0.0000000000  
> 0.0000000000
>    -1  0  0    -1  1  0     0  0 -1    0.0000000000 0.0000000000  
> 0.3333333333
>
> After this fix, I got the quartz structure I expected.

Thanks!  Anyone know where the spacegroup.dat file in ASE comes from?

Jens Jørgen

> Regards,
> Maxime
>
>
>
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