| { |
| "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 |
| } |
