Re: [Spglib-users] spacegroup is not analyzed correctly

[Atsushi T. <atz...@gm...>]

Hi,

If pymatgen works, it should work, because pymatgen calls spglib.

Togo

On Thu, Sep 7, 2017 at 6:36 PM, balabi <ba...@qq...> wrote:
> Dear developers,
>
> I have a cif file (show at the end), and I want to find its spacegroup
> symmetry and symmetrized structure.
>
> If I use spglib.get_symmetry_dataset, it got me spacegroup 156 and all atoms
> are inequivalent, like this
>
> 'choice': '',
>  'equivalent_atoms': array([ 0,  1,  2,  3,  4,  5,  6,  7,  8,  9, 10, 11,
> 12, 13, 14], dtype=int32),
>  'hall': 'P 3 -2"',
>  'hall_number': 446,
>  'international': 'P3m1',
>  'number': 156,
>
>
> However, if I use ISOCIF http://stokes.byu.edu/iso/isocif.php . I can find
> the spacegroup is 164 and there 8 inequivalent atoms.
>
> I also tried pymatgen's pymatgen.symmetry.analyzer.SpacegroupAnalyzer, it
> also give 164 spacegroup.
>
>
> So I am wondering whether there is a bug?
>
>
> best regards
>
> -----------------------------------
>
> below is cif file
>
>
> data_global
> _cell_length_a 4.138
> _cell_length_b 4.138
> _cell_length_c 48.64
> _cell_angle_alpha 90
> _cell_angle_beta 90
> _cell_angle_gamma 120
> _symmetry_space_group_name_H-M 'P -1'
> loop_
> _symmetry_equiv_pos_as_xyz
>   'x,y,z'
> loop_
> _atom_site_label
> _atom_site_fract_x
> _atom_site_fract_y
> _atom_site_fract_z
> Se1 0.333333 0.666667 0.251912
> Bi2 0.666667 0.333333 0.288223
> Se3 -1.00005e-31 -1.00622e-31 0.326888
> Bi4 0.333333 0.666667 0.365554
> Se5 0.666667 0.333333 0.401864
> Se6 -1.56497e-31 -2.21457e-32 0.448184
> Bi7 0.333333 0.666667 0.484495
> Se8 0.666667 0.333333 0.52316
> Bi9 -9.11352e-32 -1.19934e-31 0.561826
> Se11 0.333333 0.666667 0.598136
> Se22 0.666667 0.333333 0.644456
> Bi33 -1.85963e-31 1.8108e-32 0.680766
> Se44 0.333333 0.666667 0.719432
> Bi55 0.666667 0.333333 0.758098
> Se66 -2.32281e-31 -1.91358e-31 0.794408
>
>
>
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-- 
Atsushi Togo
Elements Strategy Initiative for Structural Materials, Kyoto university
E-mail: atz...@gm...