Re: [Spglib-users] why alpha, beta, gamma all equals 90 degree gives monoclinic symmetry?

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

Hi,

Do you think if the lattice is orthorhombic, the space group type has
to be of orthorhombic? I don't think so.

Togo

On Tue, Nov 7, 2017 at 5:29 PM, balabi <ba...@qq...> wrote:
> Dear developers,
>     I have a WTe2 monolayer structure which has alpha,beta,gamma all equals
> 90 degree. However, spglib gives space group 6, which is monoclinic. As far
> as I know, monoclinic has one angle not equal to 90 degree. So how could it
> be possible?
>
>     below is script
>
> import sys
> import numpy as np
> import spglib
> test_cell=(np.array([[  6.24900000000000e+00,   0.00000000000000e+00,
>            0.00000000000000e+00],
>         [  0.00000000000000e+00,   3.47700000000000e+00,
>            0.00000000000000e+00],
>         [ 0,   0.00000000000000e+00,
>            1.91998000000000e+01]]), np.array([[ 0.65606 ,  0.5     ,
> 0.392155],
>         [ 0.15039 ,  0.      ,  0.424309],
>         [ 0.00392 ,  0.5     ,  0.575625],
>         [ 0.5     ,  0.      ,  0.607845],
>         [ 0.75699 ,  0.      ,  0.494495],
>         [ 0.39741 ,  0.5     ,  0.505607]]), np.array([52, 52, 52, 52, 74,
> 74]))
> spglib.get_symmetry_dataset(test_cell,symprec=0.01)
>
> Is it a bug?
>
> best regards
>
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-- 
Atsushi Togo
Elements Strategy Initiative for Structural Materials, Kyoto university
E-mail: atz...@gm...