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from typing import List, Optional
from pydantic import Field
from pymatgen.core import Structure
from pymatgen.analysis.magnetism import CollinearMagneticStructureAnalyzer
from emmet.core.material_property import PropertyDoc
from emmet.core.mpid import MPID
class MagnetismDoc(PropertyDoc):
"""
Magnetic data obtain from the calculated structure
"""
property_name: str = "magnetism"
ordering: Optional[str] = Field(
None,
description="Magnetic ordering.",
)
is_magnetic: Optional[bool] = Field(
None,
description="Whether the material is magnetic.",
)
exchange_symmetry: Optional[int] = Field(
None,
description="Exchange symmetry.",
)
num_magnetic_sites: Optional[int] = Field(
None,
description="The number of magnetic sites.",
)
num_unique_magnetic_sites: Optional[int] = Field(
None,
description="The number of unique magnetic sites.",
)
types_of_magnetic_species: Optional[List[str]] = Field(
None,
description="Magnetic specie elements.",
)
magmoms: Optional[List[float]] = Field(
None,
description="Magnetic moments for each site.",
)
total_magnetization: Optional[float] = Field(
None,
description="Total magnetization in μB.",
)
total_magnetization_normalized_vol: Optional[float] = Field(
None,
description="Total magnetization normalized by volume in μB/ų.",
)
total_magnetization_normalized_formula_units: Optional[float] = Field(
None,
description="Total magnetization normalized by formula unit in μB/f.u. .",
)
@classmethod
def from_structure(
cls,
structure: Structure,
total_magnetization: float,
material_id: MPID,
**kwargs
): # noqa: E501
struct_has_magmoms = "magmom" in structure.site_properties
total_magnetization = abs(
total_magnetization
) # not necessarily == sum(magmoms)
msa = CollinearMagneticStructureAnalyzer(
structure, round_magmoms=True, threshold_nonmag=0.2, threshold=0
)
magmoms = msa.magmoms.tolist()
d = {
"ordering": msa.ordering.value if struct_has_magmoms else "Unknown",
"is_magnetic": msa.is_magnetic,
"exchange_symmetry": msa.get_exchange_group_info()[1],
"num_magnetic_sites": msa.number_of_magnetic_sites,
"num_unique_magnetic_sites": msa.number_of_unique_magnetic_sites(),
"types_of_magnetic_species": [str(t) for t in msa.types_of_magnetic_specie],
"magmoms": magmoms,
"total_magnetization": total_magnetization,
"total_magnetization_normalized_vol": total_magnetization
/ structure.volume,
"total_magnetization_normalized_formula_units": total_magnetization
/ (structure.composition.get_reduced_composition_and_factor()[1]),
}
return super().from_structure(
meta_structure=structure, material_id=material_id, **d, **kwargs
)
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