[Spglib-users] Space Group is wrongly identified

[Zhiyong Z. <zhi...@gm...>]

Dear All,

I just found that the following simple cubic cell is wrongly identified as a P1 triclinic structure. Can you please help to check if I am doing something wrong?

VASP POSCAR file:
=========
POSCAR
   4.000
     1.000    0.000    0.000
     0.000    1.000    0.000
     0.000    0.000    1.000
   Pt P
    1 2
Direct
  0.000  0.000  0.000
  0.100  0.200  0.300
  0.500  0.200  0.300
=========

The cell parameter of the “get_symmetry_dataset” method:
=========
(array([[4., 0., 0.],
       [0., 4., 0.],
       [0., 0., 4.]]), array([[0. , 0. , 0. ],
       [0.1, 0.2, 0.3],
       [0.5, 0.2, 0.3]]), [1, 2, 2], [0, 0, 0])
=========

The results I got is:
=========
{'number': 1, 'hall_number': 1, 'international': 'P1', 'hall': 'P 1', 'choice': '', 'transformation_matrix': array([[1., 0., 0.],
       [0., 1., 0.],
       [0., 0., 1.]]), 'origin_shift': array([0., 0., 0.]), 'rotations': array([[[1, 0, 0],
        [0, 1, 0],
        [0, 0, 1]]], dtype=int32), 'translations': array([[0., 0., 0.]]), 'wyckoffs': ['a', 'a', 'a'], 'site_symmetry_symbols': ['1', '1', '1'], 'equivalent_atoms': array([0, 1, 2], dtype=int32), 'mapping_to_primitive': array([0, 1, 2], dtype=int32), 'std_lattice': array([[4.0000000e+00, 0.0000000e+00, 0.0000000e+00],
       [2.4492936e-16, 4.0000000e+00, 0.0000000e+00],
       [2.4492936e-16, 2.4492936e-16, 4.0000000e+00]]), 'std_types': array([1, 2, 2], dtype=int32), 'std_positions': array([[0. , 0. , 0. ],
       [0.1, 0.2, 0.3],
       [0.5, 0.2, 0.3]]), 'std_rotation_matrix': array([[1., 0., 0.],
       [0., 1., 0.],
       [0., 0., 1.]]), 'std_mapping_to_primitive': array([0, 1, 2], dtype=int32), 'pointgroup': '1'}
=========

The version of spglib I am using is 1.13.0.post6.




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