[ { "energy": -8.47000845, "energy_per_atom": -8.47000845, "volume": 11.453776235839058, "formation_energy_per_atom": 0.0, "nsites": 1, "unit_cell_formula": { "Fe": 1.0 }, "pretty_formula": "Fe", "is_hubbard": false, "elements": [ "Fe" ], "nelements": 1, "e_above_hull": 0, "hubbards": {}, "is_compatible": true, "spacegroup": { "symprec": 0.1, "source": "spglib", "symbol": "Im-3m", "number": 229, "point_group": "m-3m", "crystal_system": "cubic", "hall": "-I 4 2 3" }, "task_ids": [ "mp-918913", "mp-919907", "mp-906002", "mp-13", "mp-1056125", "mp-1056127", "mp-1056133", "mp-1056137", "mp-1056170", "mp-1056154", "mp-1056155", "mp-1056162", "mp-1056193", "mp-1056378", "mp-1056316", "mp-1056320", "mp-1056343", "mp-1056352", "mp-1056355", "mp-1271110", "mp-1271172", "mp-1271183", "mp-1271677", "mp-1271306", "mp-1271691", "mp-1440893", "mp-1671247", "mp-1794826", "mp-1867075", "mp-1595761", "mp-1594592", "mp-1056145", "mp-1056141", "mp-1056335", "mp-1056181", "mp-1056368" ], "band_gap": 0.0, "density": 8.096264696014796, "icsd_id": null, "icsd_ids": [ 631729, 53451, 631736, 631728, 191830, 186832, 52258, 191751, 180969, 180971, 64999, 633751, 181758, 159352, 64795, 76747, 631727, 631734, 631722, 183262, 53804, 426989, 159354, 53802, 64998, 53452, 44863, 181715, 631724, 159353 ], "cif": "# generated using pymatgen\ndata_Fe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.45957003\n_cell_length_b 2.45935153\n_cell_length_c 2.45920602\n_cell_angle_alpha 109.45958252\n_cell_angle_beta 109.46706290\n_cell_angle_gamma 109.46912204\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Fe\n_chemical_formula_sum Fe1\n_cell_volume 11.45377624\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.00000000 0.00000000 0.00000000 1\n", "total_magnetization": 2.1850741, "material_id": "mp-13", "oxide_type": "None", "tags": [ "Iron - bcc, FM", "Iron tin (1.84/0.16)", "Iron - alpha", "Iron - delta", "Iron", "Iron - delta, HT", "High pressure experimental phase", "Iron - HT, delta" ], "elasticity": { "G_Reuss": 69.0, "G_VRH": 74.0, "G_Voigt": 78.0, "G_Voigt_Reuss_Hill": 74.0, "K_Reuss": 182.0, "K_VRH": 182.0, "K_Voigt": 182.0, "K_Voigt_Reuss_Hill": 182.0, "elastic_anisotropy": 0.61, "elastic_tensor": [ [ 247.0, 150.0, 150.0, 0.0, 0.0, 0.0 ], [ 150.0, 247.0, 150.0, 0.0, 0.0, 0.0 ], [ 150.0, 150.0, 247.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 97.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 97.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 97.0 ] ], "homogeneous_poisson": 0.32, "poisson_ratio": 0.32, "universal_anisotropy": 0.61, "elastic_tensor_original": [ [ 247.0485492370356, 150.14505016762567, 150.14505016762567, 0.0, 0.0, 0.0 ], [ 150.14454865315312, 247.05217390233383, 150.14454865315312, 0.0, 0.0, 0.0 ], [ 150.14217760139897, 150.14217760139897, 247.04870098545223, 0.0, 0.0, 0.0 ], [ -0.00011041305605398273, -0.0004022323232104599, 0.00013028967280844363, 97.42530518421479, 0.0, 0.0 ], [ 0.00032187252502282275, 0.0002696026562887867, 0.00014582296713150757, 0.0, 97.42531780751642, 0.0 ], [ -0.0004279655919254248, -0.00026886265814320327, 0.00013846298561503398, 0.0, 0.0, 97.42560117013815 ] ], "compliance_tensor": [ [ 7.5, -2.8, -2.8, -0.0, -0.0, -0.0 ], [ -2.8, 7.5, -2.8, 0.0, -0.0, 0.0 ], [ -2.8, -2.8, 7.5, -0.0, 0.0, -0.0 ], [ -0.0, 0.0, -0.0, 10.3, 0.0, 0.0 ], [ -0.0, -0.0, 0.0, 0.0, 10.3, 0.0 ], [ -0.0, 0.0, -0.0, 0.0, 0.0, 10.3 ] ], "warnings": [], "nsites": 1 }, "piezo": null, "diel": null, "deprecated": false, "full_formula": "Fe1" } ]