{
  "level_of_theory": "VASP PBE-D3(BJ) geometry; single points at pbe/hle17/hse06_10hf/hse06 (spin-polarized)",
  "units": {
    "pos/cell": "angstrom",
    "band_gap": "eV",
    "energy": "eV (cell)",
    "formation_energy/energy_above_hull": "eV/atom",
    "density": "g/cm^3",
    "pore diameters": "angstrom",
    "net_magmom": "|mu_B| (cell)"
  },
  "n_structures": 20372,
  "atoms_per_structure": {
    "min": 17,
    "max": 500,
    "mean": 113.5
  },
  "elements": {
    "count": 79,
    "atomic_numbers": [
      1,
      3,
      4,
      5,
      6,
      7,
      8,
      9,
      11,
      12,
      13,
      14,
      15,
      16,
      17,
      19,
      20,
      21,
      22,
      23,
      24,
      25,
      26,
      27,
      28,
      29,
      30,
      31,
      32,
      33,
      34,
      35,
      37,
      38,
      39,
      40,
      41,
      42,
      43,
      44,
      45,
      46,
      47,
      48,
      49,
      50,
      51,
      52,
      53,
      55,
      56,
      57,
      58,
      59,
      60,
      62,
      63,
      64,
      65,
      66,
      67,
      68,
      69,
      70,
      71,
      72,
      74,
      75,
      77,
      78,
      79,
      80,
      81,
      82,
      83,
      90,
      92,
      93,
      94
    ],
    "symbols": [
      "H",
      "Li",
      "Be",
      "B",
      "C",
      "N",
      "O",
      "F",
      "Na",
      "Mg",
      "Al",
      "Si",
      "P",
      "S",
      "Cl",
      "K",
      "Ca",
      "Sc",
      "Ti",
      "V",
      "Cr",
      "Mn",
      "Fe",
      "Co",
      "Ni",
      "Cu",
      "Zn",
      "Ga",
      "Ge",
      "As",
      "Se",
      "Br",
      "Rb",
      "Sr",
      "Y",
      "Zr",
      "Nb",
      "Mo",
      "Tc",
      "Ru",
      "Rh",
      "Pd",
      "Ag",
      "Cd",
      "In",
      "Sn",
      "Sb",
      "Te",
      "I",
      "Cs",
      "Ba",
      "La",
      "Ce",
      "Pr",
      "Nd",
      "Sm",
      "Eu",
      "Gd",
      "Tb",
      "Dy",
      "Ho",
      "Er",
      "Tm",
      "Yb",
      "Lu",
      "Hf",
      "W",
      "Re",
      "Ir",
      "Pt",
      "Au",
      "Hg",
      "Tl",
      "Pb",
      "Bi",
      "Th",
      "U",
      "Np",
      "Pu"
    ]
  },
  "bounding_box_extent_angstrom": {
    "side_min": 1.9581398963928223,
    "side_max": 54.90548610687256,
    "diagonal_min": 9.07079460480179,
    "diagonal_max": 72.12976928373325
  },
  "band_gap_pbe_eV": {
    "min": 0.00013099999341648072,
    "max": 6.44577693939209,
    "mean": 2.087575084539448
  },
  "per_fn_bandgap_coverage": {
    "pbe": {
      "n_present": 20372,
      "band_gap_min": 0.0,
      "band_gap_max": 6.446
    },
    "hle17": {
      "n_present": 10756,
      "band_gap_min": 0.0,
      "band_gap_max": 7.752
    },
    "hse06_10hf": {
      "n_present": 10811,
      "band_gap_min": 0.017,
      "band_gap_max": 7.18
    },
    "hse06": {
      "n_present": 10810,
      "band_gap_min": 0.008,
      "band_gap_max": 8.182
    }
  },
  "n_unrelaxed": 4119,
  "n_qmof150_max_atoms_150": 16636,
  "synthesized": 16881,
  "thermo": {
    "formation_energy_eV_per_atom": {
      "min": -2.1974,
      "max": 0.5601
    }
  },
  "n_sources": 9,
  "by_source": {
    "Anderson": {
      "n_mofs": 92,
      "atoms_min": 66,
      "atoms_max": 284,
      "atoms_mean": 179.4,
      "band_gap_pbe_min": 1.157,
      "band_gap_pbe_max": 3.268,
      "description": "Hypothetical MOFs (Anderson & Gomez-Gualdron)"
    },
    "BoydWoo": {
      "n_mofs": 1806,
      "atoms_min": 30,
      "atoms_max": 252,
      "atoms_mean": 118.2,
      "band_gap_pbe_min": 0.003,
      "band_gap_pbe_max": 4.589,
      "description": "Hypothetical MOFs (Boyd & Woo topology-based generation)"
    },
    "CSD": {
      "n_mofs": 16040,
      "atoms_min": 17,
      "atoms_max": 500,
      "atoms_mean": 107.9,
      "band_gap_pbe_min": 0.0,
      "band_gap_pbe_max": 6.446,
      "description": "Experimental MOFs from the Cambridge Structural Database (solvent-removed)"
    },
    "CoRE": {
      "n_mofs": 823,
      "atoms_min": 20,
      "atoms_max": 500,
      "atoms_mean": 187.2,
      "band_gap_pbe_min": 0.002,
      "band_gap_pbe_max": 5.185,
      "description": "Computation-ready experimental MOFs (CoRE MOF)"
    },
    "GMOF": {
      "n_mofs": 1366,
      "atoms_min": 26,
      "atoms_max": 250,
      "atoms_mean": 116.2,
      "band_gap_pbe_min": 0.013,
      "band_gap_pbe_max": 3.361,
      "description": "Hypothetical genetic-algorithm-generated MOFs"
    },
    "Haranczyk_MOF5": {
      "n_mofs": 89,
      "atoms_min": 58,
      "atoms_max": 292,
      "atoms_mean": 145.8,
      "band_gap_pbe_min": 1.203,
      "band_gap_pbe_max": 4.735,
      "description": "Hypothetical MOF-5 derivatives (Haranczyk)"
    },
    "Haranczyk_MOF74": {
      "n_mofs": 58,
      "atoms_min": 72,
      "atoms_max": 333,
      "atoms_mean": 143.6,
      "band_gap_pbe_min": 1.025,
      "band_gap_pbe_max": 2.921,
      "description": "Hypothetical MOF-74 derivatives (Haranczyk)"
    },
    "Pyrene": {
      "n_mofs": 18,
      "atoms_min": 82,
      "atoms_max": 344,
      "atoms_mean": 220.8,
      "band_gap_pbe_min": 0.229,
      "band_gap_pbe_max": 2.432,
      "description": "Hypothetical pyrene-based MOFs"
    },
    "ToBaCCo": {
      "n_mofs": 80,
      "atoms_min": 99,
      "atoms_max": 246,
      "atoms_mean": 184.3,
      "band_gap_pbe_min": 0.64,
      "band_gap_pbe_max": 3.653,
      "description": "Hypothetical MOFs (ToBaCCo topology assembly)"
    }
  },
  "sample_size_for_distributions": 20372
}