find_spin_group_basic

Compact identification route.

Use this function when you need the identified OSSG, corresponding MSG, magnetic phase, and compact property flags.

Signature

find_spin_group_basic(
    cif: str,
    space_tol: float = 0.02,
    mtol: float = 0.02,
    meigtol: float = 0.00002,
    matrix_tol: float = 0.01,
    parser_atol: float = 0.02,
    poscar_allow_incar_magmom: bool = False,
    poscar_prefer_incar_magmom: bool = False,
    spin_texture_basis_max_order: int | None = None,
) -> dict

Parameters

cif Path to the input structure file. Supported inputs include mCIF, CIF with magnetic-moment data, repo-generated SCIF, and POSCAR-like files.

space_tol Tolerance for real-space position and lattice matching.

mtol Tolerance for magnetic-moment matching and zero-net-moment classification.

meigtol Tolerance for point-group eigenvalue decisions.

matrix_tol Tolerance for point-group standardization and transform matrix checks.

parser_atol Tolerance used while expanding and validating CIF or SCIF input.

poscar_allow_incar_magmom Allow a POSCAR-like Python call to read magnetic moments from a sibling INCAR. The default is False.

poscar_prefer_incar_magmom Prefer the sibling INCAR MAGMOM over embedded POSCAR magnetic moments when both are available. This only has an effect when poscar_allow_incar_magmom=True.

spin_texture_basis_max_order When set, include basis_by_order entries for computed spin-texture configuration fields from order 0 through this order. The default None emits only the leading allowed basis.

Returns

Returns a BasicResult dictionary.

{
    "index": str,
    "magnetic_phase": str,
    "msg_bns_number": str | None,
    "msg_symbol": str | None,
    "conf": str,
    "properties": dict,
    "tolerances": dict,
    ...
}

Returned Fields

Main result

index Final identified oriented spin space group index.

magnetic_phase High-level magnetic phase classification.

msg_bns_number, msg_symbol Corresponding magnetic space group identifiers.

conf Magnetic configuration class.

SSG components

g0_symbol, g0_number Real-space group component of the identified SSG.

l0_symbol, l0_number Spin-lattice group component of the identified SSG.

it, ik Translation-index and k-index components.

nsspg, sspg Nontrivial and full spin-part point-group symbols.

acc_symbol Spin arithmetic crystal class symbol.

Physical properties

properties Compact property summary: spin splitting with and without SOC, AHC constraints, and altermagnet / spin-orbit-magnet display tags.

spin_texture_config_database, spin_texture_config_no_soc, spin_texture_config_soc Spin-texture configuration summaries. The database field is the runtime-index reference; the no-SOC and SOC fields are computed from OSSG and MSG symmetry.

vector_constraints_by_symmetry Vector constraints grouped by sg, ossg, and msg.

Diagnostics

identify_index_details Identify-index route details.

acc_primitive_resolution_audit ACC primitive resolution details.

tolerances Effective tolerance values.

Example

from findspingroup import example_path, find_spin_group_basic

summary = find_spin_group_basic(example_path("0.800_MnTe.mcif"))

print(summary["index"])
print(summary["magnetic_phase"])
print(summary["msg_bns_number"], summary["msg_symbol"])

Expected output:

194.164.1.1.L
AFM(Altermagnet)
63.457 Cmcm

Notes

Use find_spin_group_basic(...) for compact identification. Use find_spin_group(...) when you need generated SCIF, POSCAR, KPOINTS, operation payloads, quasi-2D diagnostics, tensor outputs, or detailed route audits.