spinspg is a Python package for detecting spin space group on top of spglib
- Document(latest): https://spinspg.readthedocs.io/en/latest/
- GitHub: https://github.com/spglib/spinspg
- PyPI: https://pypi.org/project/spinspg/
- Find spin symmetry operations from spin arrangements
{func}spinspg.get_spin_symmetry returns spin symmetry operations of a given spin arrangement, analogous to Spglib's {ref}spglib:py_get_magnetic_symmetry for magnetic symmetry operations.
For comprehensive output details, refer to API documents.
import numpy as np
from spinspg import get_spin_symmetry
# Antiferromagnetic rutile structure
a = 4.87
c = 3.31
x_4f = 0.695169
lattice = np.diag([a, a, c])
positions = np.array([ # Fractional coordinates
[0, 0, 0], # Mn(2a)
[0.5, 0.5, 0.5], # Mn(2a)
[x_4f, x_4f, 0], # F(4f)
[-x_4f, -x_4f, 0], # F(4f)
[-x_4f + 0.5, x_4f + 0.5, 0.5], # F(4f)
[x_4f + 0.5, -x_4f + 0.5, 0.5], # F(4f)
])
numbers = np.array([0, 0, 1, 1, 1, 1])
magmoms = np.array([ # In Cartesian coordinates
[0, 0, 2.5],
[0, 0, -2.5],
[0, 0, 0],
[0, 0, 0],
[0, 0, 0],
[0, 0, 0],
])
# Find spin symmetry operations
sog, rotations, translations, spin_rotations = get_spin_symmetry(lattice, positions, numbers, magmoms)
print(f"Spin-only group: {sog}") # COLLINEAR(axis=[0. 0. 1.])
# Some operations have nontrivial spin rotations
idx = 2
print(f"Rotation ({idx})\n{rotations[idx]}")
print(f"Translation ({idx})\n{translations[idx]}")
print(f"Spin rotation ({idx})\n{spin_rotations[idx]}") # -> diag([1, 1, -1])pip install spinspgIf you use spinspg in your research, please cite both Spglib and the subsequent paper:
@article{spinspg,
author = "Shinohara, Kohei and Togo, Atsushi and Watanabe, Hikaru and Nomoto, Takuya and Tanaka, Isao and Arita, Ryotaro",
title = "{Algorithm for spin symmetry operation search}",
journal = "Acta Cryst. A",
year = "2024",
volume = "80",
number = "1",
pages = "94--103",
month = "Jan",
doi = {10.1107/S2053273323009257},
url = {https://doi.org/10.1107/S2053273323009257},
}
See the change log for recent changes.
spinspg is released under a BSD 3-clause license.