{
    "schema_version": 1,
    "dataset": "goldilocks-mc3d-nscf-bands",
    "version": "v1",
    "rows": 19405,
    "columns": [
        {
            "name": "source_db_id",
            "dtype": "str",
            "description": "MC3D identifier; the join key to CIF_files/<source_db_id>.cif"
        },
        {
            "name": "formula",
            "dtype": "str",
            "description": "Reduced chemical formula"
        },
        {
            "name": "n_atoms",
            "dtype": "int",
            "description": "Atoms in the cell the calculation used"
        },
        {
            "name": "structure_uuid",
            "dtype": "str",
            "description": "AiiDA StructureData UUID"
        },
        {
            "name": "nscf_pk",
            "dtype": "int",
            "description": "AiiDA PK of the nscf calculation"
        },
        {
            "name": "nscf_uuid",
            "dtype": "str",
            "description": "AiiDA UUID of the nscf calculation"
        },
        {
            "name": "fermi_energy_ev",
            "dtype": "float",
            "description": "Fermi energy in eV"
        },
        {
            "name": "metallicity",
            "dtype": "str",
            "description": "metal | insulator, from whether the band structure has a gap at the Fermi level"
        },
        {
            "name": "band_gap_ev",
            "dtype": "float",
            "description": "Band gap in eV; empty for every metal, populated for every insulator"
        }
    ],
    "conventions": {
        "metallicity": {
            "labels": [
                "metal",
                "insulator"
            ],
            "rule": "insulator when the band structure has a gap at the Fermi level",
            "threshold_ev": 0.0,
            "note": "A plain zero, not a tolerance. Smallest gap present is 0.0016 eV, which is inside the error of the method; choose a threshold on band_gap_ev if the split needs to be physically meaningful. No thresholded label is published."
        },
        "band_gap_ev": {
            "unit": "eV",
            "empty_means": "metal, no gap"
        },
        "fermi_energy_ev": {
            "unit": "eV"
        },
        "kpoint_path": {
            "generator": "seekpath",
            "coordinates": "fractional, reciprocal primitive cell",
            "reconstructed": true,
            "accepted_when": "regenerated path matches the calculation's labelled points on point count, labels, indices and coordinates",
            "structures_excluded_for_mismatch": 104,
            "structures_excluded_for_missing_bands": 80
        },
        "bands": {
            "energy_unit": "eV",
            "band_order": "by energy at each k-point; a band index does not follow a band across a crossing"
        }
    },
    "provenance": {
        "code": "quantum_espresso",
        "calculation": "nscf",
        "functional": "PBEsol",
        "pseudopotentials": "SSSP",
        "spin": "none",
        "source_database": "mc3d",
        "companion_record": "52713-55d86",
        "note": "Same settings and same family of MC3D structures as record 52713-55d86.",
        "kpoint_path_workflow": "aiida-quantumespresso PwBandsWorkChain (SeeKpath)",
        "cell": "primitive"
    }
}