benchmarks/materials/jarvis_dft/data/schema.json

{
  "source": "JARVIS-DFT dft_3d (figshare mirror via jarvis-tools)",
  "figshare_url": "https://figshare.com/articles/dataset/JARVIS-DFT/6815699",
  "primary_output": "formation_energy_peratom",
  "n_records_total": 75993,
  "n_records_written": 75993,
  "n_records_skipped": 0,
  "n_columns": 21,
  "sentinel_values_converted_to_empty": [
    "-100.0",
    "'na'",
    "'None'",
    "None"
  ],
  "columns": [
    {
      "col_index": 0,
      "name": "formation_energy_peratom",
      "type": "float",
      "role": "output",
      "units": "eV/atom",
      "description": "DFT (OptB88vdW) formation energy per atom"
    },
    {
      "col_index": 1,
      "name": "jid",
      "type": "string",
      "role": "identifier",
      "units": "dimensionless",
      "description": "JARVIS material ID (e.g. JVASP-1234)"
    },
    {
      "col_index": 2,
      "name": "formula",
      "type": "string",
      "role": "identifier",
      "units": "dimensionless",
      "description": "Reduced chemical formula"
    },
    {
      "col_index": 3,
      "name": "natoms",
      "type": "int",
      "role": "input",
      "units": "dimensionless",
      "description": "Number of atoms per unit cell"
    },
    {
      "col_index": 4,
      "name": "nelements",
      "type": "int",
      "role": "input",
      "units": "dimensionless",
      "description": "Number of distinct chemical elements"
    },
    {
      "col_index": 5,
      "name": "spg_number",
      "type": "int",
      "role": "input",
      "units": "dimensionless",
      "description": "Space group number (1\u2013230)"
    },
    {
      "col_index": 6,
      "name": "lattice_a",
      "type": "float",
      "role": "input",
      "units": "Angstrom",
      "description": "Lattice parameter a"
    },
    {
      "col_index": 7,
      "name": "lattice_b",
      "type": "float",
      "role": "input",
      "units": "Angstrom",
      "description": "Lattice parameter b"
    },
    {
      "col_index": 8,
      "name": "lattice_c",
      "type": "float",
      "role": "input",
      "units": "Angstrom",
      "description": "Lattice parameter c"
    },
    {
      "col_index": 9,
      "name": "lattice_alpha",
      "type": "float",
      "role": "input",
      "units": "degrees",
      "description": "Lattice angle alpha"
    },
    {
      "col_index": 10,
      "name": "lattice_beta",
      "type": "float",
      "role": "input",
      "units": "degrees",
      "description": "Lattice angle beta"
    },
    {
      "col_index": 11,
      "name": "lattice_gamma",
      "type": "float",
      "role": "input",
      "units": "degrees",
      "description": "Lattice angle gamma"
    },
    {
      "col_index": 12,
      "name": "lattice_volume",
      "type": "float",
      "role": "input",
      "units": "Angstrom^3",
      "description": "Unit cell volume"
    },
    {
      "col_index": 13,
      "name": "optb88vdw_bandgap",
      "type": "float",
      "role": "input",
      "units": "eV",
      "description": "Band gap (OptB88vdW functional); -100 sentinel -> NaN"
    },
    {
      "col_index": 14,
      "name": "mbj_bandgap",
      "type": "float",
      "role": "input",
      "units": "eV",
      "description": "Band gap (TB-mBJ potential); -100 sentinel -> NaN"
    },
    {
      "col_index": 15,
      "name": "total_magnetization",
      "type": "float",
      "role": "input",
      "units": "muB",
      "description": "Total magnetic moment per unit cell (Bohr magnetons)"
    },
    {
      "col_index": 16,
      "name": "bulk_modulus_kv",
      "type": "float",
      "role": "input",
      "units": "GPa",
      "description": "Bulk modulus (Voigt average, KV)"
    },
    {
      "col_index": 17,
      "name": "shear_modulus_gv",
      "type": "float",
      "role": "input",
      "units": "GPa",
      "description": "Shear modulus (Voigt average, GV)"
    },
    {
      "col_index": 18,
      "name": "max_efg",
      "type": "float",
      "role": "input",
      "units": "V/m^2",
      "description": "Maximum electric field gradient"
    },
    {
      "col_index": 19,
      "name": "avg_elec_mass",
      "type": "float",
      "role": "input",
      "units": "dimensionless",
      "description": "Average electron effective mass (m_e units)"
    },
    {
      "col_index": 20,
      "name": "n_wadap",
      "type": "int",
      "role": "input",
      "units": "dimensionless",
      "description": "Number of Wannier-adapted bands"
    }
  ]
}