[ase-users] Bug in spacegroup 154

[Jens Jørgen Mortensen]

On 02/19/2016 12:04 PM, Jesper Friis wrote:
>
> The crystallographic information in this file comes from the spgra.dat 
> file distributed with VESTA – a close source software. To avoid 
> copyright issues, I invented my own little more human readable format 
> when creating spacegroup.dat. I think this should be ok, since the 
> crystallographic data is commonly knowledge and published in 
> International Tables.
>

That's all fine :-)  But what do you think about the bug in spacegroup 154?

Jens Jørgen

> Regards
>
> /Jesper
>
> *From:*Jens Jørgen Mortensen [mailto:jensj at fysik.dtu.dk]
> *Sent:* Friday, February 19, 2016 10:16
> *To:* Maxime van den Bossche <maxime.vandenbossche at chalmers.se>; 
> ase-users at listserv.fysik.dtu.dk; Jesper Friis <jesper.friis at sintef.no>
> *Subject:* Re: [ase-users] Bug in spacegroup 154
>
> 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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