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Description
spglib version: 2.2.0
Code to reproduce this issue:
import numpy as np
import spglib
symprec = 1e-5
cell = np.array([
[ 4.33379984, 0., 0. ],
[-2.16689992, 3.75318076, 0. ],
[ 0., 2.50211874, 27.27326917]
])
scaled_positions = np.array([
[0. , 0. , 0. ],
[0.50000006, 0. , 0.49999997],
[0.28756002, 0.57512003, 0.13731998],
[0.21244003, 0.42488006, 0.36267999],
[0.7875601 , 0.57512015, 0.63731992],
[0.71244007, 0.42488015, 0.86267996],
[0.93333334, 0.86666668, 0.19999997],
[0.85282004, 0.70564008, 0.44153997],
[0.56666672, 0.1333334 , 0.29999998],
[0.64718002, 0.29436001, 0.05845999],
[0.4333334 , 0.86666679, 0.69999993],
[0.35282007, 0.7056402 , 0.94153994],
[0.06666673, 0.13333346, 0.79999995],
[0.14718005, 0.2943601 , 0.55846 ]
])
atomic_numbers = np.array([25, 25, 83, 83, 83, 83, 52, 52, 52, 52, 52, 52, 52, 52])
magnetic_moments = np.zeros([14, 3])
magnetic_moments[0, 2] = 1
magnetic_moments[1, 2] = -1
cell_mag = (cell, scaled_positions, atomic_numbers, magnetic_moments)
info_mag = spglib.get_magnetic_symmetry(cell_mag, symprec=symprec, angle_tolerance=-1.0, mag_symprec=-1.0)
info_mag_dataset = spglib.get_magnetic_symmetry_dataset(cell_mag, symprec=symprec)
print(info_mag)
print(info_mag_dataset)
get_magnetic_symmetry
works fine, but get_magnetic_symmetry_dataset
retures None
with warning Failed to match with UNI number!
. The MSG for this structure is 167.108, as determined by FINDSYM
.