| { |
| "level_of_theory": "DFT PBE / PBE+U (VASP, Materials Project); native eV / eV\u00b7\u00c5\u207b\u00b9; stress raw kBar", |
| "units": { |
| "pos": "angstrom", |
| "cell": "angstrom", |
| "energy": "eV", |
| "forces": "eV/Ang", |
| "stress": "eV/Ang^3 (units=eV) or kBar (units=raw)", |
| "magmom": "muB" |
| }, |
| "entity": "per-calc relaxation trajectory ({mp_id}-{calc_id}); constant N per entity", |
| "n_trajectories": 454594, |
| "n_frames": 1580395, |
| "n_materials": 145923, |
| "atoms_per_trajectory": { |
| "min": 1, |
| "max": 444, |
| "mean": 28.3 |
| }, |
| "frames_per_trajectory": { |
| "min": 1, |
| "max": 54, |
| "mean": 3.48 |
| }, |
| "elements": { |
| "count": 89, |
| "atomic_numbers": [ |
| 1, |
| 2, |
| 3, |
| 4, |
| 5, |
| 6, |
| 7, |
| 8, |
| 9, |
| 10, |
| 11, |
| 12, |
| 13, |
| 14, |
| 15, |
| 16, |
| 17, |
| 18, |
| 19, |
| 20, |
| 21, |
| 22, |
| 23, |
| 24, |
| 25, |
| 26, |
| 27, |
| 28, |
| 29, |
| 30, |
| 31, |
| 32, |
| 33, |
| 34, |
| 35, |
| 36, |
| 37, |
| 38, |
| 39, |
| 40, |
| 41, |
| 42, |
| 43, |
| 44, |
| 45, |
| 46, |
| 47, |
| 48, |
| 49, |
| 50, |
| 51, |
| 52, |
| 53, |
| 54, |
| 55, |
| 56, |
| 57, |
| 58, |
| 59, |
| 60, |
| 61, |
| 62, |
| 63, |
| 64, |
| 65, |
| 66, |
| 67, |
| 68, |
| 69, |
| 70, |
| 71, |
| 72, |
| 73, |
| 74, |
| 75, |
| 76, |
| 77, |
| 78, |
| 79, |
| 80, |
| 81, |
| 82, |
| 83, |
| 89, |
| 90, |
| 91, |
| 92, |
| 93, |
| 94 |
| ], |
| "symbols": [ |
| "H", |
| "He", |
| "Li", |
| "Be", |
| "B", |
| "C", |
| "N", |
| "O", |
| "F", |
| "Ne", |
| "Na", |
| "Mg", |
| "Al", |
| "Si", |
| "P", |
| "S", |
| "Cl", |
| "Ar", |
| "K", |
| "Ca", |
| "Sc", |
| "Ti", |
| "V", |
| "Cr", |
| "Mn", |
| "Fe", |
| "Co", |
| "Ni", |
| "Cu", |
| "Zn", |
| "Ga", |
| "Ge", |
| "As", |
| "Se", |
| "Br", |
| "Kr", |
| "Rb", |
| "Sr", |
| "Y", |
| "Zr", |
| "Nb", |
| "Mo", |
| "Tc", |
| "Ru", |
| "Rh", |
| "Pd", |
| "Ag", |
| "Cd", |
| "In", |
| "Sn", |
| "Sb", |
| "Te", |
| "I", |
| "Xe", |
| "Cs", |
| "Ba", |
| "La", |
| "Ce", |
| "Pr", |
| "Nd", |
| "Pm", |
| "Sm", |
| "Eu", |
| "Gd", |
| "Tb", |
| "Dy", |
| "Ho", |
| "Er", |
| "Tm", |
| "Yb", |
| "Lu", |
| "Hf", |
| "Ta", |
| "W", |
| "Re", |
| "Os", |
| "Ir", |
| "Pt", |
| "Au", |
| "Hg", |
| "Tl", |
| "Pb", |
| "Bi", |
| "Ac", |
| "Th", |
| "Pa", |
| "U", |
| "Np", |
| "Pu" |
| ], |
| "zmax": 94 |
| }, |
| "cell_edge_length_angstrom": { |
| "min": 0.933800220489502, |
| "max": 211.9366912841797, |
| "mean": 8.274052619934082 |
| }, |
| "bounding_box_extent_angstrom": { |
| "side_min": 0.0, |
| "side_max": 199.18317495007068, |
| "diagonal_min": 0.0, |
| "diagonal_max": 199.2106992723488 |
| }, |
| "energy_per_atom_eV_sampled": { |
| "min": -13.902698516845703, |
| "max": -0.30102768540382385, |
| "mean": -6.21036715720594 |
| }, |
| "force_magnitude_eV_per_Ang_sampled": { |
| "min": 0.0, |
| "max": 110.20010746225869, |
| "mean": 0.32872245151169704 |
| }, |
| "magmom_present_fraction": 0.1612, |
| "bandgap_present_fraction": 0.1895, |
| "linref_r2": 0.9864971715413333, |
| "sample_size_for_distributions": 8000 |
| } |
