raw/materials_project/materials_project-part-139.jsonl

{"cif": "# generated using pymatgen\ndata_B13N2\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   5.21221967\n_cell_length_b   5.21221967\n_cell_length_c   5.21221987\n_cell_angle_alpha   63.57529986\n_cell_angle_beta   63.57529986\n_cell_angle_gamma   63.57531402\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   B13N2\n_chemical_formula_sum   'B13 N2'\n_cell_volume   108.03893992\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  B  B0  1  0.68025900  0.19677500  0.19677500  1.0\n  B  B1  1  0.19677500  0.19677500  0.68025900  1.0\n  B  B2  1  0.19677500  0.68025900  0.19677500  1.0\n  B  B3  1  0.80322500  0.31974100  0.80322500  1.0\n  B  B4  1  0.31974100  0.80322500  0.80322500  1.0\n  B  B5  1  0.80322500  0.80322500  0.31974100  1.0\n  B  B6  1  0.66910800  0.99541800  0.99541800  1.0\n  B  B7  1  0.99541800  0.99541800  0.66910800  1.0\n  B  B8  1  0.99541800  0.66910800  0.99541800  1.0\n  B  B9  1  0.00458200  0.33089200  0.00458200  1.0\n  B  B10  1  0.33089200  0.00458200  0.00458200  1.0\n  B  B11  1  0.00458200  0.00458200  0.33089200  1.0\n  B  B12  1  0.50000000  0.50000000  0.50000000  1.0\n  N  N13  1  0.61514500  0.61514500  0.61514500  1.0\n  N  N14  1  0.38485500  0.38485500  0.38485500  1.0\n", "composition": {"B": 13.0, "N": 2.0}, "description": "", "elements": ["B", "N"], "formula": "B13N2", "identifiers": {"materials_project_id": "mp-534"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 2.5906815424699707, "energy_above_hull": 0.13549375927777962, "formation_energy_per_atom": -0.24130063888888836, "is_stable": false, "ordering": "FM", "theoretical": false, "total_magnetization": 0.9997988, "volume": 108.03893991912801}, "record_id": "mp-534", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.212219670599657, "alpha": 63.575299855421534, "b": 5.212219670599657, "beta": 63.575299855421534, "c": 5.2122198735673075, "gamma": 63.57531402211669, "matrix": [[4.430419, -2.745655, 0.0], [4.430419, 2.745655, 0.0], [2.728861, 0.0, 4.440783]], "pbc": [true, true, true], "volume": 108.03893991912801}, "properties": {}, "sites": [{"abc": [0.680259, 0.196775, 0.196775], "label": "B", "properties": {"magmom": 0.021}, "species": [{"element": "B", "occu": 1.0}], "xyz": [4.422599720520999, -1.32748026202, 0.873835074825]}, {"abc": [0.196775, 0.196775, 0.680259], "label": "B", "properties": {"magmom": 0.021}, "species": [{"element": "B", "occu": 1.0}], "xyz": [3.599923652449, 0.0, 3.0208826027969997]}, {"abc": [0.196775, 0.680259, 0.196775], "label": "B", "properties": {"magmom": 0.021}, "species": [{"element": "B", "occu": 1.0}], "xyz": [4.422599720520999, 1.32748026202, 0.873835074825]}, {"abc": [0.803225, 0.319741, 0.803225], "label": "B", "properties": {"magmom": 0.021}, "species": [{"element": "B", "occu": 1.0}], "xyz": [7.167099279478999, -1.3274802620200001, 3.5669479251749996]}, {"abc": [0.319741, 0.803225, 0.803225], "label": "B", "properties": {"magmom": 0.021}, "species": [{"element": "B", "occu": 1.0}], "xyz": [7.167099279478999, 1.3274802620200001, 3.5669479251749996]}, {"abc": [0.803225, 0.803225, 0.319741], "label": "B", "properties": {"magmom": 0.021}, "species": [{"element": "B", "occu": 1.0}], "xyz": [7.989775347550999, 0.0, 1.419900397203]}, {"abc": [0.669108, 0.995418, 0.995418], "label": "B", "properties": {"magmom": 0.011}, "species": [{"element": "B", "occu": 1.0}], "xyz": [10.090904975291998, 0.8959346830500001, 4.420435332294]}, {"abc": [0.995418, 0.995418, 0.669108], "label": "B", "properties": {"magmom": 0.011}, "species": [{"element": "B", "occu": 1.0}], "xyz": [10.646140366271998, 0.0, 2.971363431564]}, {"abc": [0.995418, 0.669108, 0.995418], "label": "B", "properties": {"magmom": 0.011}, "species": [{"element": "B", "occu": 1.0}], "xyz": [10.090904975291998, -0.8959346830500001, 4.420435332294]}, {"abc": [0.004582, 0.330892, 0.004582], "label": "B", "properties": {"magmom": 0.011}, "species": [{"element": "B", "occu": 1.0}], "xyz": [1.498794024708, 0.8959346830500001, 0.020347667705999998]}, {"abc": [0.330892, 0.004582, 0.004582], "label": "B", "properties": {"magmom": 0.011}, "species": [{"element": "B", "occu": 1.0}], "xyz": [1.498794024708, -0.8959346830500001, 0.020347667705999998]}, {"abc": [0.004582, 0.004582, 0.330892], "label": "B", "properties": {"magmom": 0.011}, "species": [{"element": "B", "occu": 1.0}], "xyz": [0.9435586337280001, 0.0, 1.469419568436]}, {"abc": [0.5, 0.5, 0.5], "label": "B", "properties": {"magmom": 0.373}, "species": [{"element": "B", "occu": 1.0}], "xyz": [5.7948495, 0.0, 2.2203915]}, {"abc": [0.615145, 0.615145, 0.615145], "label": "N", "properties": {"magmom": -0.014}, "species": [{"element": "N", "occu": 1.0}], "xyz": [7.129345391355001, 0.0, 2.731725458535]}, {"abc": [0.384855, 0.384855, 0.384855], "label": "N", "properties": {"magmom": -0.014}, "species": [{"element": "N", "occu": 1.0}], "xyz": [4.460353608645, 0.0, 1.709057541465]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Trigonal", "hall": "-R 3 2\"", "number": 166, "point_group": "-3m", "symbol": "R-3m", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_B9N\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   10.86556961\n_cell_length_b   10.86556961\n_cell_length_c   10.86556961\n_cell_angle_alpha   99.37479409\n_cell_angle_beta   99.37479409\n_cell_angle_gamma   132.39330888\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   B9N\n_chemical_formula_sum   'B9 N1'\n_cell_volume   866.79980059\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  B  B0  1  0.00000000  0.55744100  0.55744100  1.0\n  B  B1  1  0.00000000  0.44255900  0.44255900  1.0\n  B  B2  1  0.44255900  0.00000000  0.44255900  1.0\n  B  B3  1  0.55744100  0.00000000  0.55744100  1.0\n  B  B4  1  0.65822600  0.15822600  0.50000000  1.0\n  B  B5  1  0.34177400  0.84177400  0.50000000  1.0\n  B  B6  1  0.84177400  0.34177400  0.50000000  1.0\n  B  B7  1  0.15822600  0.65822600  0.50000000  1.0\n  B  B8  1  0.00000000  0.00000000  0.00000000  1.0\n  N  N9  1  0.50000000  0.50000000  0.00000000  1.0\n", "composition": {"B": 9.0, "N": 1.0}, "description": "", "elements": ["B", "N"], "formula": "B9N", "identifiers": {"materials_project_id": "mp-1079812"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 0.21322970231076335, "energy_above_hull": 2.5268346841666673, "formation_energy_per_atom": 2.244238885541667, "is_stable": false, "ordering": "FiM", "theoretical": false, "total_magnetization": 2.2363621, "volume": 866.7998005930674}, "record_id": "mp-1079812", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 10.865569613811694, "alpha": 99.37479409432596, "b": 10.865569613811694, "beta": 99.37479409432596, "c": 10.865569613811694, "gamma": 132.3933088828826, "matrix": [[-7.029562, 7.029562, 4.38533], [7.029562, -7.029562, 4.38533], [7.029562, 7.029562, -4.38533]], "pbc": [true, true, true], "volume": 866.7998005930674}, "properties": {}, "sites": [{"abc": [0.0, 0.557441, 0.557441], "label": "B", "properties": {"magmom": 0.018}, "species": [{"element": "B", "occu": 1.0}], "xyz": [7.837132141684, 0.0, 0.0]}, {"abc": [0.0, 0.442559, 0.442559], "label": "B", "properties": {"magmom": 0.018}, "species": [{"element": "B", "occu": 1.0}], "xyz": [6.221991858316, 0.0, 0.0]}, {"abc": [0.442559, 0.0, 0.442559], "label": "B", "properties": {"magmom": 0.018}, "species": [{"element": "B", "occu": 1.0}], "xyz": [0.0, 6.221991858316, 0.0]}, {"abc": [0.557441, 0.0, 0.557441], "label": "B", "properties": {"magmom": 0.018}, "species": [{"element": "B", "occu": 1.0}], "xyz": [0.0, 7.837132141684, 0.0]}, {"abc": [0.658226, 0.158226, 0.5], "label": "B", "properties": {"magmom": -0.003}, "species": [{"element": "B", "occu": 1.0}], "xyz": [4.440892098500626e-16, 7.029562, 1.3877464491599998]}, {"abc": [0.341774, 0.841774, 0.5], "label": "B", "properties": {"magmom": -0.003}, "species": [{"element": "B", "occu": 1.0}], "xyz": [7.029562, -4.440892098500626e-16, 2.99758355084]}, {"abc": [0.841774, 0.341774, 0.5], "label": "B", "properties": {"magmom": -0.003}, "species": [{"element": "B", "occu": 1.0}], "xyz": [-4.440892098500626e-16, 7.029562, 2.99758355084]}, {"abc": [0.158226, 0.658226, 0.5], "label": "B", "properties": {"magmom": -0.003}, "species": [{"element": "B", "occu": 1.0}], "xyz": [7.029562, 4.440892098500626e-16, 1.3877464491599998]}, {"abc": [0.0, 0.0, 0.0], "label": "B", "properties": {"magmom": -0.363}, "species": [{"element": "B", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.5, 0.5, 0.0], "label": "N", "properties": {"magmom": 1.917}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.0, 0.0, 4.38533]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Tetragonal", "hall": "-I 4 2", "number": 139, "point_group": "4/mmm", "symbol": "I4/mmm", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_BN\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   4.99383798\n_cell_length_b   4.99383798\n_cell_length_c   4.34856975\n_cell_angle_alpha   84.81911943\n_cell_angle_beta   84.81911943\n_cell_angle_gamma   141.56320454\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   BN\n_chemical_formula_sum   'B4 N4'\n_cell_volume   64.82952375\n_cell_formula_units_Z   4\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  B  B0  1  0.56642700  0.43440000  0.99979600  1.0\n  B  B1  1  0.43440000  0.56642700  0.49979600  1.0\n  B  B2  1  0.56420200  0.17699900  0.50817900  1.0\n  B  B3  1  0.17699900  0.56420200  0.00817900  1.0\n  N  N4  1  0.77833900  0.38574000  0.15921700  1.0\n  N  N5  1  0.38574000  0.77833900  0.65921700  1.0\n  N  N6  1  0.51178700  0.37990600  0.67890700  1.0\n  N  N7  1  0.37990600  0.51178700  0.17890700  1.0\n", "composition": {"B": 4.0, "N": 4.0}, "description": "", "elements": ["B", "N"], "formula": "BN", "identifiers": {"materials_project_id": "mp-344"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 3.5458000000000003, "density": 2.54271560643546, "energy_above_hull": 0.21943424, "formation_energy_per_atom": -1.1935447531250016, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 4.01e-05, "volume": 64.8295237523755}, "record_id": "mp-344", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.9938379845832, "alpha": 84.81911943276414, "b": 4.9938379845832, "beta": 84.81911943276414, "c": 4.34856975209206, "gamma": 141.5632045374438, "matrix": [[4.715535, 1.643821, 0.0], [-4.715535, 1.643821, 0.0], [0.0, 1.192931, 4.181743]], "pbc": [true, true, true], "volume": 64.8295237523755}, "properties": {}, "sites": [{"abc": [0.566427, 0.4344, 0.999796], "label": "B", "properties": {"magmom": -0.0}, "species": [{"element": "B", "occu": 1.0}], "xyz": [0.6225779394450002, 2.8378680820430002, 4.1808899244280004]}, {"abc": [0.4344, 0.566427, 0.499796], "label": "B", "properties": {"magmom": -0.0}, "species": [{"element": "B", "occu": 1.0}], "xyz": [-0.6225779394450002, 2.241402582043, 2.090018424428]}, {"abc": [0.564202, 0.176999, 0.508179], "label": "B", "properties": {"magmom": -0.0}, "species": [{"element": "B", "occu": 1.0}], "xyz": [1.825869298605, 1.82462425167, 2.125073975997]}, {"abc": [0.176999, 0.564202, 0.008179], "label": "B", "properties": {"magmom": -0.0}, "species": [{"element": "B", "occu": 1.0}], "xyz": [-1.825869298605, 1.2281587516699999, 0.034202475997]}, {"abc": [0.778339, 0.38574, 0.159217], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [1.8513143254649997, 2.103472400886, 0.665804575231]}, {"abc": [0.38574, 0.778339, 0.659217], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [-1.8513143254649997, 2.699937900886, 2.7566760752310002]}, {"abc": [0.511787, 0.379906, 0.678907], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.6218894713349998, 2.27567288537, 2.839014594901]}, {"abc": [0.379906, 0.511787, 0.178907], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [-0.6218894713349998, 1.67920738537, 0.7481430949010001]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Monoclinic", "hall": "C -2yc", "number": 9, "point_group": "m", "symbol": "Cc", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_BN\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   2.51242800\n_cell_length_b   2.51242846\n_cell_length_c   7.70726500\n_cell_angle_alpha   90.00000000\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   119.99999399\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   BN\n_chemical_formula_sum   'B2 N2'\n_cell_volume   42.13260173\n_cell_formula_units_Z   2\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  B  B0  1  0.33333300  0.66666700  0.25000000  1.0\n  B  B1  1  0.66666700  0.33333300  0.75000000  1.0\n  N  N2  1  0.33333300  0.66666700  0.75000000  1.0\n  N  N3  1  0.66666700  0.33333300  0.25000000  1.0\n", "composition": {"B": 2.0, "N": 2.0}, "description": "", "elements": ["B", "N"], "formula": "BN", "identifiers": {"materials_project_id": "mp-984"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 4.4828, "density": 1.9562409514879866, "energy_above_hull": 0.005704095000000464, "formation_energy_per_atom": -1.4072748981250012, "is_stable": false, "ordering": "Unknown", "theoretical": false, "total_magnetization": 0.0, "volume": 42.13260173230655}, "record_id": "mp-984", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 2.512428, "alpha": 90.0, "b": 2.5124284562400976, "beta": 90.0, "c": 7.707265, "gamma": 119.99999399294317, "matrix": [[2.512428, 0.0, 0.0], [-1.256214, 2.175827, 0.0], [0.0, 0.0, 7.707265]], "pbc": [true, true, true], "volume": 42.13260173230655}, "properties": {}, "sites": [{"abc": [0.333333, 0.666667, 0.25], "label": "B", "properties": {}, "species": [{"element": "B", "occu": 1.0}], "xyz": [-1.2562140000449418e-06, 1.450552058609, 1.92681625]}, {"abc": [0.666667, 0.333333, 0.75], "label": "B", "properties": {}, "species": [{"element": "B", "occu": 1.0}], "xyz": [1.2562152562139999, 0.725274941391, 5.78044875]}, {"abc": [0.333333, 0.666667, 0.75], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [-1.2562140000449418e-06, 1.450552058609, 5.78044875]}, {"abc": [0.666667, 0.333333, 0.25], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [1.2562152562139999, 0.725274941391, 1.92681625]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Hexagonal", "hall": "-P 6c 2c", "number": 194, "point_group": "6/mmm", "symbol": "P6_3/mmc", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_BN\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   6.67374450\n_cell_length_b   6.67374450\n_cell_length_c   4.39850340\n_cell_angle_alpha   89.49035409\n_cell_angle_beta   89.49035409\n_cell_angle_gamma   21.69537884\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   BN\n_chemical_formula_sum   'B4 N4'\n_cell_volume   72.41734760\n_cell_formula_units_Z   4\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  B  B0  1  0.00008300  0.00008300  0.00117600  1.0\n  B  B1  1  0.20001100  0.20001100  0.57229800  1.0\n  B  B2  1  0.86575300  0.86575300  0.61942500  1.0\n  B  B3  1  0.53153100  0.53153100  0.50171800  1.0\n  N  N4  1  0.98076800  0.98076800  0.65689400  1.0\n  N  N5  1  0.50615500  0.50615500  0.15683600  1.0\n  N  N6  1  0.64689500  0.64689500  0.55620200  1.0\n  N  N7  1  0.31230200  0.31230200  0.60695100  1.0\n", "composition": {"B": 4.0, "N": 4.0}, "description": "", "elements": ["B", "N"], "formula": "BN", "identifiers": {"materials_project_id": "mp-1599"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 1.5671, "density": 2.2762921767236604, "energy_above_hull": 0.13794956375000034, "formation_energy_per_atom": -1.2750294293750013, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 2.3e-06, "volume": 72.41734760087229}, "record_id": "mp-1599", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 6.673744500740345, "alpha": 89.49035408561963, "b": 6.673744500740345, "beta": 89.49035408561963, "c": 4.398503395386323, "gamma": 21.695378836954355, "matrix": [[1.255991, 6.554491, 0.0], [-1.255991, 6.554491, 0.0], [0.0, 0.039836, 4.398323]], "pbc": [true, true, true], "volume": 72.41734760087229}, "properties": {}, "sites": [{"abc": [8.3e-05, 8.3e-05, 0.001176], "label": "B", "properties": {"magmom": -0.0}, "species": [{"element": "B", "occu": 1.0}], "xyz": [0.0, 0.0011348926419999998, 0.005172427848]}, {"abc": [0.200011, 0.200011, 0.572298], "label": "B", "properties": {"magmom": -0.0}, "species": [{"element": "B", "occu": 1.0}], "xyz": [0.0, 2.64473866193, 2.517151456254]}, {"abc": [0.865753, 0.865753, 0.619425], "label": "B", "properties": {"magmom": -0.0}, "species": [{"element": "B", "occu": 1.0}], "xyz": [0.0, 11.373815907746, 2.7244312242750004]}, {"abc": [0.531531, 0.531531, 0.501718], "label": "B", "properties": {"magmom": 0.0}, "species": [{"element": "B", "occu": 1.0}], "xyz": [0.0, 6.987816749689999, 2.206717818914]}, {"abc": [0.980768, 0.980768, 0.656894], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.0, 12.883038087559997, 2.8892319887620004]}, {"abc": [0.506155, 0.506155, 0.156836], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.0, 6.641424503105999, 0.6898153860280001]}, {"abc": [0.646895, 0.646895, 0.556202], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.0, 8.502291773762, 2.446356049246]}, {"abc": [0.312302, 0.312302, 0.606951], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.0, 4.1181397966, 2.6695665431730005]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Monoclinic", "hall": "C -2y", "number": 8, "point_group": "m", "symbol": "Cm", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_BN\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   2.56397060\n_cell_length_b   2.56397060\n_cell_length_c   2.56397060\n_cell_angle_alpha   60.00000000\n_cell_angle_beta   60.00000000\n_cell_angle_gamma   60.00000000\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   BN\n_chemical_formula_sum   'B1 N1'\n_cell_volume   11.91856932\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  B  B0  1  0.00000000  0.00000000  0.00000000  1.0\n  N  N1  1  0.25000000  0.25000000  0.25000000  1.0\n", "composition": {"B": 1.0, "N": 1.0}, "description": "", "elements": ["B", "N"], "formula": "BN", "identifiers": {"materials_project_id": "mp-1639"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 4.451300000000001, "density": 3.457693566963468, "energy_above_hull": 0.07735396750000056, "formation_energy_per_atom": -1.335625025625001, "is_stable": false, "ordering": "NM", "theoretical": false, "total_magnetization": 0.0006126, "volume": 11.91856931582488}, "record_id": "mp-1639", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 2.5639706027959837, "alpha": 59.99999999999999, "b": 2.5639706027959837, "beta": 59.99999999999999, "c": 2.5639706027959837, "gamma": 59.99999999999999, "matrix": [[0.0, 1.813001, 1.813001], [1.813001, 0.0, 1.813001], [1.813001, 1.813001, 0.0]], "pbc": [true, true, true], "volume": 11.91856931582488}, "properties": {}, "sites": [{"abc": [0.0, 0.0, 0.0], "label": "B", "properties": {"magmom": 0.0}, "species": [{"element": "B", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.25, 0.25, 0.25], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.9065005, 0.9065005, 0.9065005]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Cubic", "hall": "F -4 2 3", "number": 216, "point_group": "-43m", "symbol": "F-43m", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_BN\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   2.55393920\n_cell_length_b   2.55393920\n_cell_length_c   4.22685500\n_cell_angle_alpha   90.00000000\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   119.99997937\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   BN\n_chemical_formula_sum   'B2 N2'\n_cell_volume   23.87641843\n_cell_formula_units_Z   2\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  B  B0  1  0.33333300  0.66666700  0.49972400  1.0\n  B  B1  1  0.66666700  0.33333300  0.99972400  1.0\n  N  N2  1  0.33333300  0.66666700  0.12527600  1.0\n  N  N3  1  0.66666700  0.33333300  0.62527600  1.0\n", "composition": {"B": 2.0, "N": 2.0}, "description": "", "elements": ["B", "N"], "formula": "BN", "identifiers": {"materials_project_id": "mp-2653"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 5.196599999999999, "density": 3.452005213874681, "energy_above_hull": 0.09470411999999939, "formation_energy_per_atom": -1.3182748731250022, "is_stable": false, "ordering": "NM", "theoretical": false, "total_magnetization": 8.59e-05, "volume": 23.87641842781525}, "record_id": "mp-2653", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 2.553939203480772, "alpha": 90.0, "b": 2.553939203480772, "beta": 90.0, "c": 4.226855, "gamma": 119.99997936627051, "matrix": [[1.27697, -2.211776, 0.0], [1.27697, 2.211776, 0.0], [0.0, 0.0, 4.226855]], "pbc": [true, true, true], "volume": 23.87641842781525}, "properties": {}, "sites": [{"abc": [0.333333, 0.666667, 0.499724], "label": "B", "properties": {"magmom": -0.0}, "species": [{"element": "B", "occu": 1.0}], "xyz": [1.27697, 0.7372601411840001, 2.11226088802]}, {"abc": [0.666667, 0.333333, 0.999724], "label": "B", "properties": {"magmom": -0.0}, "species": [{"element": "B", "occu": 1.0}], "xyz": [1.27697, -0.7372601411840001, 4.225688388019999]}, {"abc": [0.333333, 0.666667, 0.125276], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [1.27697, 0.7372601411840001, 0.52952348698]}, {"abc": [0.666667, 0.333333, 0.625276], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [1.27697, -0.7372601411840001, 2.64295098698]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Hexagonal", "hall": "P 6c -2c", "number": 186, "point_group": "6mm", "symbol": "P6_3mc", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_BN\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   2.50163994\n_cell_length_b   2.50163913\n_cell_length_c   7.36932017\n_cell_angle_alpha   90.00000000\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   119.99998428\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   BN\n_chemical_formula_sum   'B2 N2'\n_cell_volume   39.93995665\n_cell_formula_units_Z   2\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  B  B0  1  0.66666700  0.33333300  0.75000000  1.0\n  B  B1  1  0.33333300  0.66666700  0.25000000  1.0\n  N  N2  1  -0.00000000  0.00000000  0.75000000  1.0\n  N  N3  1  0.00000000  0.00000000  0.25000000  1.0\n", "composition": {"B": 2.0, "N": 2.0}, "description": "", "elements": ["B", "N"], "formula": "BN", "identifiers": {"materials_project_id": "mp-7991"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 4.2704, "density": 2.0636357123932183, "energy_above_hull": 0.007704892500001392, "formation_energy_per_atom": -1.4052741006250002, "is_stable": false, "ordering": "Unknown", "theoretical": false, "total_magnetization": 0.0, "volume": 39.93995665343799}, "record_id": "mp-7991", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 2.50163994, "alpha": 90.0, "b": 2.5016391289568696, "beta": 90.0, "c": 7.36932017, "gamma": 119.99998427815865, "matrix": [[2.50163994, -0.0, -0.0], [-1.25081897, 2.16648338, 0.0], [-0.0, -0.0, 7.36932017]], "pbc": [true, true, true], "volume": 39.93995665343799}, "properties": {}, "sites": [{"abc": [0.666667, 0.333333, 0.75], "label": "B", "properties": {}, "species": [{"element": "B", "occu": 1.0}], "xyz": [1.2508215541529701, 0.72216040450554, 5.5269901274999995]}, {"abc": [0.333333, 0.666667, 0.25], "label": "B", "properties": {}, "species": [{"element": "B", "occu": 1.0}], "xyz": [-5.841529701067216e-07, 1.44432297549446, 1.8423300425]}, {"abc": [-0.0, 0.0, 0.75], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.0, 0.0, 5.5269901274999995]}, {"abc": [0.0, 0.0, 0.25], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.0, 0.0, 1.8423300425]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Hexagonal", "hall": "-P 6c 2c", "number": 194, "point_group": "6/mmm", "symbol": "P6_3/mmc", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_BN\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   3.66929968\n_cell_length_b   3.66929904\n_cell_length_c   3.66930074\n_cell_angle_alpha   39.87198093\n_cell_angle_beta   39.87199350\n_cell_angle_gamma   39.87199580\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   BN\n_chemical_formula_sum   'B1 N1'\n_cell_volume   18.28932895\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  B  B0  1  0.99967120  0.99967120  0.99967120  1.0\n  N  N1  1  0.33276180  0.33276180  0.33276180  1.0\n", "composition": {"B": 1.0, "N": 1.0}, "description": "", "elements": ["B", "N"], "formula": "BN", "identifiers": {"materials_project_id": "mp-13150"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 4.3887, "density": 2.2532680426439637, "energy_above_hull": 5.280250000083697e-05, "formation_energy_per_atom": -1.4129261906250008, "is_stable": false, "ordering": "Unknown", "theoretical": true, "total_magnetization": 0.0, "volume": 18.28932895279496}, "record_id": "mp-13150", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.669299679050896, "alpha": 39.87198093222442, "b": 3.6692990427497656, "beta": 39.87199350122776, "c": 3.669300738809376, "gamma": 39.871995799899466, "matrix": [[2.48250895, 0.11172821, 2.69970855], [1.12678551, 2.21487779, 2.69970855], [0.1733252, 0.11172821, 3.66350148]], "pbc": [true, true, true], "volume": 18.28932895279496}, "properties": {}, "sites": [{"abc": [0.9996712, 0.9996712, 0.9996712], "label": "B", "properties": {}, "species": [{"element": "B", "occu": 1.0}], "xyz": [3.781375934655792, 2.437532485711752, 9.059938692370896]}, {"abc": [0.3327618, 0.3327618, 0.3327618], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [1.258711326776988, 0.811384480721178, 3.015793099934244]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Trigonal", "hall": "R 3 -2\"", "number": 160, "point_group": "3m", "symbol": "R3m", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_BN\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   4.42422300\n_cell_length_b   4.42422300\n_cell_length_c   2.55035600\n_cell_angle_alpha   90.00000000\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   90.00000000\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   BN\n_chemical_formula_sum   'B4 N4'\n_cell_volume   49.92002860\n_cell_formula_units_Z   4\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  B  B0  1  0.17428300  0.82571700  0.50000000  1.0\n  B  B1  1  0.32571700  0.32571700  0.00000000  1.0\n  B  B2  1  0.67428300  0.67428300  0.00000000  1.0\n  B  B3  1  0.82571700  0.17428300  0.50000000  1.0\n  N  N4  1  0.81260100  0.81260100  0.50000000  1.0\n  N  N5  1  0.31260100  0.68739900  0.00000000  1.0\n  N  N6  1  0.68739900  0.31260100  0.00000000  1.0\n  N  N7  1  0.18739900  0.18739900  0.50000000  1.0\n", "composition": {"B": 4.0, "N": 4.0}, "description": "", "elements": ["B", "N"], "formula": "BN", "identifiers": {"materials_project_id": "mp-13151"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 4.7707999999999995, "density": 3.3021423752512686, "energy_above_hull": 0.17917564625000004, "formation_energy_per_atom": -1.2338033468750016, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0002724, "volume": 49.92002859670767}, "record_id": "mp-13151", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.424223, "alpha": 90.0, "b": 4.424223, "beta": 90.0, "c": 2.550356, "gamma": 90.0, "matrix": [[4.424223, 0.0, 0.0], [0.0, 4.424223, 0.0], [0.0, 0.0, 2.550356]], "pbc": [true, true, true], "volume": 49.92002859670767}, "properties": {}, "sites": [{"abc": [0.174283, 0.825717, 0.5], "label": "B", "properties": {"magmom": -0.0}, "species": [{"element": "B", "occu": 1.0}], "xyz": [0.7710668571089999, 3.653156142891, 1.275178]}, {"abc": [0.325717, 0.325717, 0.0], "label": "B", "properties": {"magmom": -0.0}, "species": [{"element": "B", "occu": 1.0}], "xyz": [1.4410446428909998, 1.4410446428909998, 0.0]}, {"abc": [0.674283, 0.674283, 0.0], "label": "B", "properties": {"magmom": -0.0}, "species": [{"element": "B", "occu": 1.0}], "xyz": [2.9831783571089994, 2.9831783571089994, 0.0]}, {"abc": [0.825717, 0.174283, 0.5], "label": "B", "properties": {"magmom": -0.0}, "species": [{"element": "B", "occu": 1.0}], "xyz": [3.653156142891, 0.7710668571089999, 1.275178]}, {"abc": [0.812601, 0.812601, 0.5], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [3.595128034023, 3.595128034023, 1.275178]}, {"abc": [0.312601, 0.687399, 0.0], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [1.3830165340229998, 3.0412064659769995, 0.0]}, {"abc": [0.687399, 0.312601, 0.0], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [3.0412064659769995, 1.3830165340229998, 0.0]}, {"abc": [0.187399, 0.187399, 0.5], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.8290949659769999, 0.8290949659769999, 1.275178]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Tetragonal", "hall": "-P 4n 2n", "number": 136, "point_group": "4/mmm", "symbol": "P4_2/mnm", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_BN\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   4.93859300\n_cell_length_b   3.92705000\n_cell_length_c   4.94150360\n_cell_angle_alpha   68.04205984\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   90.00000000\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   BN\n_chemical_formula_sum   'B4 N4'\n_cell_volume   88.88394358\n_cell_formula_units_Z   4\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  B  B0  1  0.64223700  0.49972900  0.64202900  1.0\n  B  B1  1  0.35776300  0.50027100  0.35797100  1.0\n  B  B2  1  0.14223700  0.50027100  0.85797100  1.0\n  B  B3  1  0.85776300  0.49972900  0.14202900  1.0\n  N  N4  1  0.65654700  0.49896600  0.34355900  1.0\n  N  N5  1  0.84345300  0.49896600  0.84355900  1.0\n  N  N6  1  0.34345300  0.50103400  0.65644100  1.0\n  N  N7  1  0.15654700  0.50103400  0.15644100  1.0\n", "composition": {"B": 4.0, "N": 4.0}, "description": "", "elements": ["B", "N"], "formula": "BN", "identifiers": {"materials_project_id": "mp-569655"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 3.7923000000000004, "density": 1.854587399677058, "energy_above_hull": 0.32116762250000086, "formation_energy_per_atom": -1.0918113706250008, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 9.37e-05, "volume": 88.88394358316457}, "record_id": "mp-569655", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.938593, "alpha": 68.04205983504397, "b": 3.92705, "beta": 90.0, "c": 4.941503604889507, "gamma": 90.0, "matrix": [[4.938593, 0.0, 0.0], [0.0, 3.92705, 0.0], [0.0, 1.847756, 4.58304]], "pbc": [true, true, true], "volume": 88.88394358316457}, "properties": {}, "sites": [{"abc": [0.642237, 0.499729, 0.642029], "label": "B", "properties": {"magmom": -0.0}, "species": [{"element": "B", "occu": 1.0}], "xyz": [3.1717471525409997, 3.1487737063739996, 2.9424445881599994]}, {"abc": [0.357763, 0.500271, 0.357971], "label": "B", "properties": {"magmom": -0.0}, "species": [{"element": "B", "occu": 1.0}], "xyz": [1.766845847459, 2.6260322936260003, 1.6405954118399997]}, {"abc": [0.142237, 0.500271, 0.857971], "label": "B", "properties": {"magmom": -0.0}, "species": [{"element": "B", "occu": 1.0}], "xyz": [0.702450652541, 3.549910293626, 3.93211541184]}, {"abc": [0.857763, 0.499729, 0.142029], "label": "B", "properties": {"magmom": -0.0}, "species": [{"element": "B", "occu": 1.0}], "xyz": [4.236142347459, 2.224895706374, 0.6509245881599999]}, {"abc": [0.656547, 0.498966, 0.343559], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [3.242418418371, 2.594277633904, 1.5745446393599998]}, {"abc": [0.843453, 0.498966, 0.843559], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [4.165471081629, 3.5181556339039997, 3.8660646393599993]}, {"abc": [0.343453, 0.501034, 0.656441], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [1.6961745816290001, 3.180528366096, 3.00849536064]}, {"abc": [0.156547, 0.501034, 0.156441], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.773121918371, 2.256650366096, 0.7169753606399999]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Monoclinic", "hall": "-P 2ybc", "number": 14, "point_group": "2/m", "symbol": "P2_1/c", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_BN\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   2.49512060\n_cell_length_b   2.49512060\n_cell_length_c   4.40405100\n_cell_angle_alpha   90.00000000\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   120.00001595\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   BN\n_chemical_formula_sum   'B2 N2'\n_cell_volume   23.74466166\n_cell_formula_units_Z   2\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  B  B0  1  0.66666700  0.33333300  0.75000000  1.0\n  B  B1  1  0.33333300  0.66666700  0.25000000  1.0\n  N  N2  1  0.00000000  0.00000000  0.00000000  1.0\n  N  N3  1  0.00000000  0.00000000  0.50000000  1.0\n", "composition": {"B": 2.0, "N": 2.0}, "description": "", "elements": ["B", "N"], "formula": "BN", "identifiers": {"materials_project_id": "mp-601223"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 3.471160048337733, "energy_above_hull": 2.5620031374999996, "formation_energy_per_atom": 1.149024144374998, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 9.04e-05, "volume": 23.744661655961877}, "record_id": "mp-601223", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 2.495120601462783, "alpha": 90.0, "b": 2.495120601462783, "beta": 90.0, "c": 4.404051, "gamma": 120.00001594810921, "matrix": [[1.24756, -2.160838, 0.0], [1.24756, 2.160838, 0.0], [0.0, 0.0, 4.404051]], "pbc": [true, true, true], "volume": 23.744661655961877}, "properties": {}, "sites": [{"abc": [0.666667, 0.333333, 0.75], "label": "B", "properties": {"magmom": 0.0}, "species": [{"element": "B", "occu": 1.0}], "xyz": [1.24756, -0.7202807738920001, 3.30303825]}, {"abc": [0.333333, 0.666667, 0.25], "label": "B", "properties": {"magmom": 0.0}, "species": [{"element": "B", "occu": 1.0}], "xyz": [1.24756, 0.7202807738920001, 1.10101275]}, {"abc": [0.0, 0.0, 0.0], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.0, 0.0, 0.5], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.0, 0.0, 2.2020255]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Hexagonal", "hall": "-P 6c 2c", "number": 194, "point_group": "6/mmm", "symbol": "P6_3/mmc", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_BN\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   2.50222507\n_cell_length_b   2.50222600\n_cell_length_c   6.76565424\n_cell_angle_alpha   90.00000000\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   120.00000073\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   BN\n_chemical_formula_sum   'B2 N2'\n_cell_volume   36.68540619\n_cell_formula_units_Z   2\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  B  B0  1  -0.00000000  0.00000000  0.00000000  1.0\n  B  B1  1  0.33333300  0.66666700  0.50000000  1.0\n  N  N2  1  0.33333300  0.66666700  -0.00000000  1.0\n  N  N3  1  0.66666700  0.33333300  0.50000000  1.0\n", "composition": {"B": 2.0, "N": 2.0}, "description": "", "elements": ["B", "N"], "formula": "BN", "identifiers": {"materials_project_id": "mp-604884"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 4.422000000000001, "density": 2.246711416437543, "energy_above_hull": 0.0, "formation_energy_per_atom": -1.4129789931250016, "is_stable": true, "ordering": "Unknown", "theoretical": true, "total_magnetization": 0.0, "volume": 36.68540618899864}, "record_id": "mp-604884", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 2.50222507, "alpha": 90.0, "b": 2.5022260045991036, "beta": 90.0, "c": 6.76565424, "gamma": 120.00000073240665, "matrix": [[2.50222507, 0.0, 0.0], [-1.25111303, 2.16699127, 0.0], [0.0, 0.0, 6.76565424]], "pbc": [true, true, true], "volume": 36.68540618899864}, "properties": {}, "sites": [{"abc": [-0.0, 0.0, 0.0], "label": "B", "properties": {}, "species": [{"element": "B", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.333333, 0.666667, 0.5], "label": "B", "properties": {}, "species": [{"element": "B", "occu": 1.0}], "xyz": [-1.5811126999887293e-06, 1.44466156899709, 3.38282712]}, {"abc": [0.333333, 0.666667, -0.0], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [-1.5811126999887293e-06, 1.44466156899709, 0.0]}, {"abc": [0.666667, 0.333333, 0.5], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [1.2511136211127, 0.7223297010029099, 3.38282712]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Hexagonal", "hall": "P -6 2", "number": 187, "point_group": "-6m2", "symbol": "P-6m2", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_BN\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   2.50188883\n_cell_length_b   2.50188814\n_cell_length_c   6.85461568\n_cell_angle_alpha   90.00000000\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   119.99998283\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   BN\n_chemical_formula_sum   'B2 N2'\n_cell_volume   37.15777607\n_cell_formula_units_Z   2\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  B  B0  1  0.00000000  0.00000000  0.02499780  1.0\n  B  B1  1  0.00000000  -0.00000000  0.52499780  1.0\n  N  N2  1  0.66666700  0.33333300  0.52500220  1.0\n  N  N3  1  0.33333300  0.66666700  0.02500220  1.0\n", "composition": {"B": 2.0, "N": 2.0}, "description": "", "elements": ["B", "N"], "formula": "BN", "identifiers": {"materials_project_id": "mp-629015"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 3.9706, "density": 2.218149997599205, "energy_above_hull": 0.0017454250000010774, "formation_energy_per_atom": -1.4112335681250006, "is_stable": false, "ordering": "Unknown", "theoretical": true, "total_magnetization": 0.0, "volume": 37.15777607045509}, "record_id": "mp-629015", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 2.50188883, "alpha": 90.0, "b": 2.501888138315976, "beta": 90.0, "c": 6.85461568, "gamma": 119.99998283378766, "matrix": [[2.50188883, -0.0, 0.0], [-1.25094342, 2.16669906, 0.0], [0.0, -0.0, 6.85461568]], "pbc": [true, true, true], "volume": 37.15777607045509}, "properties": {}, "sites": [{"abc": [0.0, 0.0, 0.0249978], "label": "B", "properties": {}, "species": [{"element": "B", "occu": 1.0}], "xyz": [0.0, 0.0, 0.171350311845504]}, {"abc": [0.0, -0.0, 0.5249978], "label": "B", "properties": {}, "species": [{"element": "B", "occu": 1.0}], "xyz": [0.0, 0.0, 3.5986581518455036]}, {"abc": [0.666667, 0.333333, 0.5250022], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [1.25094599761075, 0.72223229776698, 3.598688312154496]}, {"abc": [0.333333, 0.666667, 0.0250022], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [-5.876107500579764e-07, 1.44446676223302, 0.171380472154496]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Hexagonal", "hall": "-P 6c 2c", "number": 194, "point_group": "6/mmm", "symbol": "P6_3/mmc", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_BN\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   2.59146400\n_cell_length_b   4.29204900\n_cell_length_c   4.88008900\n_cell_angle_alpha   90.00000000\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   90.00000000\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   BN\n_chemical_formula_sum   'B4 N4'\n_cell_volume   54.27971941\n_cell_formula_units_Z   4\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  B  B0  1  0.75000000  0.09290400  0.65958700  1.0\n  B  B1  1  0.25000000  0.59290400  0.84041300  1.0\n  B  B2  1  0.75000000  0.40709600  0.15958700  1.0\n  B  B3  1  0.25000000  0.90709600  0.34041300  1.0\n  N  N4  1  0.75000000  0.39351400  0.82113000  1.0\n  N  N5  1  0.25000000  0.60648600  0.17887000  1.0\n  N  N6  1  0.25000000  0.89351400  0.67887000  1.0\n  N  N7  1  0.75000000  0.10648600  0.32113000  1.0\n", "composition": {"B": 4.0, "N": 4.0}, "description": "", "elements": ["B", "N"], "formula": "BN", "identifiers": {"materials_project_id": "mp-644751"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 5.665, "density": 3.0369177215610064, "energy_above_hull": 0.27224117499999956, "formation_energy_per_atom": -1.140737818125002, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 1.64e-05, "volume": 54.27971941176349}, "record_id": "mp-644751", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 2.591464, "alpha": 90.0, "b": 4.292049, "beta": 90.0, "c": 4.880089, "gamma": 90.0, "matrix": [[2.591464, 0.0, 0.0], [0.0, 4.292049, 0.0], [0.0, 0.0, 4.880089]], "pbc": [true, true, true], "volume": 54.27971941176349}, "properties": {}, "sites": [{"abc": [0.75, 0.092904, 0.659587], "label": "B", "properties": {"magmom": -0.0}, "species": [{"element": "B", "occu": 1.0}], "xyz": [1.9435980000000002, 0.39874852029599994, 3.218843263243]}, {"abc": [0.25, 0.592904, 0.840413], "label": "B", "properties": {"magmom": -0.0}, "species": [{"element": "B", "occu": 1.0}], "xyz": [0.647866, 2.5447730202959997, 4.101290236756999]}, {"abc": [0.75, 0.407096, 0.159587], "label": "B", "properties": {"magmom": -0.0}, "species": [{"element": "B", "occu": 1.0}], "xyz": [1.9435980000000002, 1.7472759797039998, 0.778798763243]}, {"abc": [0.25, 0.907096, 0.340413], "label": "B", "properties": {"magmom": -0.0}, "species": [{"element": "B", "occu": 1.0}], "xyz": [0.647866, 3.8933004797039996, 1.6612457367570002]}, {"abc": [0.75, 0.393514, 0.82113], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [1.9435980000000002, 1.6889813701859997, 4.00718748057]}, {"abc": [0.25, 0.606486, 0.17887], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.647866, 2.6030676298139994, 0.8729015194299999]}, {"abc": [0.25, 0.893514, 0.67887], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.647866, 3.835005870186, 3.31294601943]}, {"abc": [0.75, 0.106486, 0.32113], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [1.9435980000000002, 0.4570431298139999, 1.5671429805700001]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Orthorhombic", "hall": "-P 2ac 2n", "number": 62, "point_group": "mmm", "symbol": "Pnma", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_BN\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   3.71265615\n_cell_length_b   3.71265615\n_cell_length_c   2.50170625\n_cell_angle_alpha   99.71037485\n_cell_angle_beta   99.71037485\n_cell_angle_gamma   140.59628501\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   BN\n_chemical_formula_sum   'B1 N1'\n_cell_volume   18.95264632\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  B  B0  1  0.00004865  0.00004865  0.00009731  1.0\n  N  N1  1  0.66665135  0.66665135  0.33330269  1.0\n", "composition": {"B": 1.0, "N": 1.0}, "description": "", "elements": ["B", "N"], "formula": "BN", "identifiers": {"materials_project_id": "mp-685145"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 3.7682, "density": 2.1744066631354984, "energy_above_hull": 0.001287422500000801, "formation_energy_per_atom": -1.4116915706250008, "is_stable": false, "ordering": "Unknown", "theoretical": false, "total_magnetization": 0.0, "volume": 18.952646323898716}, "record_id": "mp-685145", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.7126561469113994, "alpha": 99.7103748468172, "b": 3.7126561469113994, "beta": 99.7103748468172, "c": 2.5017062524915166, "gamma": 140.5962850097191, "matrix": [[1.2516321, 0.0, 3.49531583], [1.2516321, 0.0, -3.49531583], [-1.2516321, 2.16609124, 0.0]], "pbc": [true, true, true], "volume": 18.952646323898716}, "properties": {}, "sites": [{"abc": [4.865e-05, 4.865e-05, 9.731e-05], "label": "B", "properties": {}, "species": [{"element": "B", "occu": 1.0}], "xyz": [-1.2516321000005616e-08, 0.0002107823385644, 0.0]}, {"abc": [0.66665135, 0.66665135, 0.33330269], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [1.251632112516321, 0.7219640370774356, 0.0]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Orthorhombic", "hall": "F 2 -2", "number": 42, "point_group": "mm2", "symbol": "Fmm2", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_BN\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   3.72079071\n_cell_length_b   3.27375654\n_cell_length_c   2.50804092\n_cell_angle_alpha   78.89295443\n_cell_angle_beta   59.69760739\n_cell_angle_gamma   41.40943817\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   BN\n_chemical_formula_sum   'B1 N1'\n_cell_volume   16.49725458\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  B  B0  1  0.97964300  0.02216300  0.01650100  1.0\n  N  N1  1  0.66850600  0.31649300  0.66761500  1.0\n", "composition": {"B": 1.0, "N": 1.0}, "description": "", "elements": ["B", "N"], "formula": "BN", "identifiers": {"materials_project_id": "mp-714851"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 2.9402000000000004, "density": 2.4980374918548445, "energy_above_hull": 0.0981821674999992, "formation_energy_per_atom": -1.3147968256250024, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 1.48e-05, "volume": 16.49725457888786}, "record_id": "mp-714851", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.7207907087951075, "alpha": 78.89295443295691, "b": 3.273756539588734, "beta": 59.69760739371895, "c": 2.5080409238997676, "gamma": 41.40943817332415, "matrix": [[0.0, 2.169916, 3.02254], [1.25767, 0.0, 3.02254], [1.25767, 2.169916, 0.0]], "pbc": [true, true, true], "volume": 16.49725457888786}, "properties": {}, "sites": [{"abc": [0.979643, 0.022163, 0.016501], "label": "B", "properties": {"magmom": 0.0}, "species": [{"element": "B", "occu": 1.0}], "xyz": [0.04862655288, 2.161548803904, 3.0279987072399996]}, {"abc": [0.668506, 0.316493, 0.667615], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [1.2376831083600002, 2.8992703358360004, 2.97719887746]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Triclinic", "hall": "P 1", "number": 1, "point_group": "1", "symbol": "P1", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_BN\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   3.62546366\n_cell_length_b   3.62546366\n_cell_length_c   3.62546366\n_cell_angle_alpha   97.50102129\n_cell_angle_beta   97.50102129\n_cell_angle_gamma   137.63883999\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   BN\n_chemical_formula_sum   'B1 N1'\n_cell_volume   29.93964003\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  B  B0  1  0.00000000  0.00000000  0.00000000  1.0\n  N  N1  1  0.50000000  0.50000000  0.00000000  1.0\n", "composition": {"B": 1.0, "N": 1.0}, "description": "", "elements": ["B", "N"], "formula": "BN", "identifiers": {"materials_project_id": "mp-1060281"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 3.7023, "density": 1.3764614542088538, "energy_above_hull": 0.8055756825000007, "formation_energy_per_atom": -0.607403310625001, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0, "volume": 29.93964002749536}, "record_id": "mp-1060281", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.6254636619501515, "alpha": 97.50102128898129, "b": 3.6254636619501515, "beta": 97.50102128898129, "c": 3.6254636619501515, "gamma": 137.63883999069418, "matrix": [[-2.39041, 2.39041, 1.309911], [2.39041, -2.39041, 1.309911], [2.39041, 2.39041, -1.309911]], "pbc": [true, true, true], "volume": 29.93964002749536}, "properties": {}, "sites": [{"abc": [0.0, 0.0, 0.0], "label": "B", "properties": {"magmom": -0.0}, "species": [{"element": "B", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.5, 0.5, 0.0], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.0, 0.0, 1.309911]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Tetragonal", "hall": "-I 4 2", "number": 139, "point_group": "4/mmm", "symbol": "I4/mmm", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_BN\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   4.30641760\n_cell_length_b   4.30641760\n_cell_length_c   4.30641760\n_cell_angle_alpha   143.92980029\n_cell_angle_beta   120.97702260\n_cell_angle_gamma   71.15612524\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   BN\n_chemical_formula_sum   'B3 N3'\n_cell_volume   39.62459403\n_cell_formula_units_Z   3\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  B  B0  1  0.05069800  0.00000000  0.05069800  1.0\n  B  B1  1  0.76866900  0.19272500  0.57594400  1.0\n  B  B2  1  0.38321900  0.80727500  0.57594400  1.0\n  N  N3  1  0.01571200  0.80847900  0.20723200  1.0\n  N  N4  1  0.39875300  0.19152100  0.20723200  1.0\n  N  N5  1  0.72294900  0.00000000  0.72294900  1.0\n", "composition": {"B": 3.0, "N": 3.0}, "description": "", "elements": ["B", "N"], "formula": "BN", "identifiers": {"materials_project_id": "mp-1077506"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.9469999999999992, "density": 3.12008954004508, "energy_above_hull": 0.3017222491666658, "formation_energy_per_atom": -1.1112567439583347, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0001283, "volume": 39.62459402701031}, "record_id": "mp-1077506", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.306417601932608, "alpha": 143.92980028949378, "b": 4.306417601932608, "beta": 120.97702259702649, "c": 4.306417601932608, "gamma": 71.15612523673519, "matrix": [[-1.333265, 2.121333, 3.502511], [1.333265, -2.121333, 3.502511], [1.333265, 2.121333, -3.502511]], "pbc": [true, true, true], "volume": 39.6245940270103}, "properties": {}, "sites": [{"abc": [0.050698, 0.0, 0.050698], "label": "B", "properties": {"magmom": -0.0}, "species": [{"element": "B", "occu": 1.0}], "xyz": [0.0, 0.215094680868, 0.0]}, {"abc": [0.768669, 0.192725, 0.575944], "label": "B", "properties": {"magmom": -0.0}, "species": [{"element": "B", "occu": 1.0}], "xyz": [0.0, 2.443538026704, 1.3500428649499998]}, {"abc": [0.383219, 0.807275, 0.575944], "label": "B", "properties": {"magmom": -0.0}, "species": [{"element": "B", "occu": 1.0}], "xyz": [1.333265, 0.3222050267040001, 2.1524681350499995]}, {"abc": [0.015712, 0.808479, 0.207232], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [1.333263666735, -1.2421147181549999, 2.160905684049]}, {"abc": [0.398753, 0.191521, 0.207232], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.0, 0.8792161605119999, 1.341608818462]}, {"abc": [0.722949, 0.0, 0.722949], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.0, 3.0672311420339997, 0.0]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Orthorhombic", "hall": "I 2 -2", "number": 44, "point_group": "mm2", "symbol": "Imm2", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_BN\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   11.32700286\n_cell_length_b   10.98177371\n_cell_length_c   10.55421807\n_cell_angle_alpha   90.07016363\n_cell_angle_beta   86.11556633\n_cell_angle_gamma   87.34909362\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   BN\n_chemical_formula_sum   'B50 N50'\n_cell_volume   1308.41516464\n_cell_formula_units_Z   50\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  B  B0  1  0.79799100  0.99035000  0.64737400  1.0\n  B  B1  1  0.96027400  0.83901300  0.00268900  1.0\n  B  B2  1  0.26043700  0.56220400  0.53748600  1.0\n  B  B3  1  0.37209000  0.44018700  0.09665900  1.0\n  B  B4  1  0.80490800  0.97579100  0.42105200  1.0\n  B  B5  1  0.58423700  0.27691700  0.51388000  1.0\n  B  B6  1  0.93953700  0.16652800  0.65840200  1.0\n  B  B7  1  0.60247700  0.52801900  0.61727400  1.0\n  B  B8  1  0.05527500  0.35658700  0.73045200  1.0\n  B  B9  1  0.69497800  0.93354300  0.75480000  1.0\n  B  B10  1  0.33257700  0.21009900  0.75739700  1.0\n  B  B11  1  0.42796600  0.88928000  0.49626400  1.0\n  B  B12  1  0.03325000  0.85578900  0.77243700  1.0\n  B  B13  1  0.35793200  0.23240100  0.99901600  1.0\n  B  B14  1  0.35712400  0.25527600  0.24727700  1.0\n  B  B15  1  0.99735800  0.45584300  0.84589200  1.0\n  B  B16  1  0.22955800  0.98787900  0.47873100  1.0\n  B  B17  1  0.33662000  0.81870700  0.81585100  1.0\n  B  B18  1  0.39518600  0.65428200  0.17533400  1.0\n  B  B19  1  0.32710300  0.41869000  0.86740600  1.0\n  B  B20  1  0.26885700  0.61035500  0.75061900  1.0\n  B  B21  1  0.01291300  0.96649400  0.08164400  1.0\n  B  B22  1  0.35116100  0.48223700  0.32847000  1.0\n  B  B23  1  0.31414000  0.06010300  0.36407900  1.0\n  B  B24  1  0.27564800  0.78120500  0.60041600  1.0\n  B  B25  1  0.35616300  0.62845400  0.95465100  1.0\n  B  B26  1  0.92278800  0.36809600  0.34667200  1.0\n  B  B27  1  0.99401000  0.00745900  0.24010000  1.0\n  B  B28  1  0.36785400  0.02482900  0.89704900  1.0\n  B  B29  1  0.07894600  0.03088100  0.87174400  1.0\n  B  B30  1  0.95242600  0.72710800  0.60591700  1.0\n  B  B31  1  0.85393200  0.72384100  0.16292700  1.0\n  B  B32  1  0.40516800  0.86350400  0.26565300  1.0\n  B  B33  1  0.92346100  0.60151800  0.38115600  1.0\n  B  B34  1  0.91956000  0.78193100  0.37497300  1.0\n  B  B35  1  0.02860700  0.96583100  0.61716200  1.0\n  B  B36  1  0.80693100  0.59105800  0.68843400  1.0\n  B  B37  1  0.19746000  0.40444600  0.69996900  1.0\n  B  B38  1  0.77580100  0.21156200  0.40640000  1.0\n  B  B39  1  0.37390500  0.20452000  0.50945000  1.0\n  B  B40  1  0.36865900  0.04891700  0.13401900  1.0\n  B  B41  1  0.03847700  0.98317900  0.38062500  1.0\n  B  B42  1  0.95322200  0.66183800  0.84029500  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{"cif": "# generated using pymatgen\ndata_BN\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   11.52731072\n_cell_length_b   10.99309038\n_cell_length_c   10.37006881\n_cell_angle_alpha   91.27067093\n_cell_angle_beta   81.60684069\n_cell_angle_gamma   93.44757538\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   BN\n_chemical_formula_sum   'B50 N50'\n_cell_volume   1297.55655573\n_cell_formula_units_Z   50\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  B  B0  1  0.19046700  0.32453200  0.50963700  1.0\n  B  B1  1  0.80797700  0.86321300  0.18700500  1.0\n  B  B2  1  0.61067000  0.82200000  0.07343300  1.0\n  B  B3  1  0.98467000  0.88041300  0.28984500  1.0\n  B  B4  1  0.05475600  0.02951900  0.09691100  1.0\n  B  B5  1  0.55558700  0.05653100  0.49855700  1.0\n  B  B6  1  0.33069000  0.45272900  0.32631200  1.0\n  B  B7  1  0.73925900  0.20127700  0.70028400  1.0\n  B  B8  1  0.09918400  0.06838100  0.84569900  1.0\n  B  B9  1  0.50122300  0.50631300  0.65596800  1.0\n  B  B10  1  0.79767000  0.64806000  0.54790100  1.0\n  B  B11  1  0.03780700  0.00841100  0.62130700  1.0\n  B  B12  1  0.44175200  0.59598400  0.46431800  1.0\n  B  B13  1  0.43149700  0.68175300  0.69387100  1.0\n  B  B14  1  0.50908400  0.12600700  0.69037100  1.0\n  B  B15  1  0.73428800  0.84130400  0.62583400  1.0\n  B  B16  1  0.79847500  0.99522900  0.80124600  1.0\n  B  B17  1  0.53233200  0.61320800  0.95094000  1.0\n  B  B18  1  0.13140400  0.39483100  0.30712900  1.0\n  B  B19  1  0.12655600  0.40400000  0.14871600  1.0\n  B  B20  1  0.66528500  0.66109100  0.45794000  1.0\n  B  B21  1  0.91079600  0.17992000  0.88877600  1.0\n  B  B22  1  0.76516300  0.31910900  0.80710700  1.0\n  B  B23  1  0.44404000  0.90944900  0.69658100  1.0\n  B  B24  1  0.58924700  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1.0\n  B  B43  1  0.67543600  0.66958000  0.10270500  1.0\n  B  B44  1  0.75502200  0.50033600  0.19756300  1.0\n  B  B45  1  0.50075800  0.92781500  0.93334000  1.0\n  B  B46  1  0.06956800  0.36884100  0.90945000  1.0\n  B  B47  1  0.71360700  0.15535900  0.32564300  1.0\n  B  B48  1  0.52670100  0.65537400  0.79973300  1.0\n  B  B49  1  0.47242500  0.45299000  0.10565600  1.0\n  N  N50  1  0.71131300  0.79381600  0.13713700  1.0\n  N  N51  1  0.13134100  0.44996600  0.80696100  1.0\n  N  N52  1  0.34362800  0.00497300  0.28745900  1.0\n  N  N53  1  0.76448000  0.46139400  0.31113700  1.0\n  N  N54  1  0.41835900  0.57348500  0.61386500  1.0\n  N  N55  1  0.79979400  0.99879800  0.19147500  1.0\n  N  N56  1  0.09293400  0.39045100  0.03831800  1.0\n  N  N57  1  0.57162000  0.69757900  0.04308600  1.0\n  N  N58  1  0.75469700  0.90920000  0.72709800  1.0\n  N  N59  1  0.62051900  0.13635600  0.42829100  1.0\n  N  N60  1  0.45212200  0.91926600  0.82995700  1.0\n  N  N61  1  0.22183800 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{"cif": "# generated using pymatgen\ndata_BN\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   10.83713749\n_cell_length_b   10.83012507\n_cell_length_c   10.36520140\n_cell_angle_alpha   88.92337743\n_cell_angle_beta   97.34155205\n_cell_angle_gamma   90.38644517\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   BN\n_chemical_formula_sum   'B50 N50'\n_cell_volume   1206.34061859\n_cell_formula_units_Z   50\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  B  B0  1  0.63197000  0.86804100  0.51100800  1.0\n  B  B1  1  0.98141500  0.56112000  0.94603300  1.0\n  B  B2  1  0.33073500  0.60035100  0.61234700  1.0\n  B  B3  1  0.32374100  0.48323300  0.16354700  1.0\n  B  B4  1  0.72467400  0.75927400  0.47305100  1.0\n  B  B5  1  0.53476300  0.30660100  0.51945200  1.0\n  B  B6  1  0.87650200  0.19670600  0.44978000  1.0\n  B  B7  1  0.67777000  0.33727300  0.65969100  1.0\n  B  B8  1  0.93608500  0.34512500  0.49986600  1.0\n  B  B9  1  0.88852000  0.93816900  0.71262400  1.0\n  B  B10  1  0.30384100  0.25460700  0.82603900  1.0\n  B  B11  1  0.49574200  0.98714300  0.56422500  1.0\n  B  B12  1  0.99119000  0.75799100  0.56716100  1.0\n  B  B13  1  0.31438300  0.27710200  0.06696900  1.0\n  B  B14  1  0.38094100  0.29555300  0.30931600  1.0\n  B  B15  1  0.09192100  0.53835600  0.60757600  1.0\n  B  B16  1  0.10262600  0.37921200  0.55765400  1.0\n  B  B17  1  0.28327400  0.85961200  0.88316800  1.0\n  B  B18  1  0.38449800  0.69251500  0.25855300  1.0\n  B  B19  1  0.27998400  0.46012100  0.91518000  1.0\n  B  B20  1  0.24409900  0.65690000  0.79132500  1.0\n  B  B21  1  0.93910400  0.93607100  0.99991900  1.0\n  B  B22  1  0.33032700  0.53067000  0.41440300  1.0\n  B  B23  1  0.11310000  0.26180300  0.44842600  1.0\n  B  B24  1  0.36176700  0.82088400  0.67963700  1.0\n  B  B25  1  0.29679300  0.66940400  0.02543200  1.0\n  B  B26  1  0.96296500  0.31671200  0.25838300  1.0\n  B  B27  1  0.90301900  0.11784600  0.19123600  1.0\n  B  B28  1  0.30585300  0.06872400  0.97072300  1.0\n  B  B29  1  0.96075600  0.79513700  0.81675900  1.0\n  B  B30  1  0.08783200  0.64816200  0.37029700  1.0\n  B  B31  1  0.99805800  0.71610800  0.04260300  1.0\n  B  B32  1  0.43665000  0.90712300  0.33682700  1.0\n  B  B33  1  0.94807100  0.54173100  0.20230500  1.0\n  B  B34  1  0.89340700  0.57951100  0.45248900  1.0\n  B  B35  1  0.05372900  0.79424300  0.41776400  1.0\n  B  B36  1  0.17893000  0.43411800  0.32006300  1.0\n  B  B37  1  0.25369400  0.43770200  0.65312600  1.0\n  B  B38  1  0.71985600  0.41568700  0.42172400  1.0\n  B  B39  1  0.45439400  0.21633300  0.69425100  1.0\n  B  B40  1  0.36773000  0.09220500  0.20553200  1.0\n  B  B41  1  0.00079300  0.91944500  0.19786300  1.0\n  B  B42  1  0.86976100  0.39599500  0.81505400  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"species": [{"element": "N", "occu": 1.0}], "xyz": [2.509932930934, 4.22467643881, 8.079620042692]}, {"abc": [0.044364, 0.112407, 0.72471], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [-0.01210771055699994, 1.288106300703, 7.476174685508999]}, {"abc": [0.329532, 0.013296, 0.09826], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [3.497431676664, 0.14283281494400002, 0.792460254112]}, {"abc": [0.990198, 0.694826, 0.903127], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [10.077756391513, 7.581837481423, 8.732057940811]}, {"abc": [0.349041, 0.168412, 0.730702], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [3.277209922955, 1.885089039759, 7.335461225191]}, {"abc": [0.996079, 0.590429, 0.089806], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [10.692704723412001, 6.369971657224, 0.30585123295399996]}, {"abc": [0.955388, 0.825573, 0.677192], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [9.849034162099, 8.976411012163, 6.431761876453]}, {"abc": [0.351265, 0.223403, 0.194516], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [3.660559170762, 2.4270892852259998, 1.7936232539759998]}, {"abc": [0.963745, 0.452932, 0.881409], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [9.814447023748, 4.960927823494, 8.501957811814]}, {"abc": [0.336027, 0.614265, 0.151416], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [3.5115880570740003, 6.65619152433, 1.3963047056039999]}, {"abc": [0.30422, 0.408241, 0.048438], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [3.2438947038569994, 4.415817153613, 0.33289678293499997]}, {"abc": [0.092164, 0.330762, 0.31428], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.773951756618, 3.610301954298, 3.219774413374]}, {"abc": [0.264162, 0.593325, 0.91292], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [2.2221202998810003, 6.507730685928999, 9.319454214971]}, {"abc": [0.300928, 0.200872, 0.954029], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [2.605322967367, 2.260484337545, 9.681318564513]}, {"abc": [0.392019, 0.825281, 0.235223], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [4.053599322199, 8.947912083141, 2.2453945763269996]}, {"abc": [0.920399, 0.919279, 0.862577], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [9.342578880075001, 10.010858998685, 8.382188330587]}, {"abc": [0.888344, 0.414412, 0.190562], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [9.465570172434001, 4.4773987019899995, 1.40441687083]}, {"abc": [0.989424, 0.836019, 0.092109], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [10.610885767895999, 9.030072560442, 0.358123050768]}, {"abc": [0.961384, 0.601589, 0.325063], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [10.158624078708002, 6.515439107866, 2.7638585016199997]}, {"abc": [0.627337, 0.606133, 0.83672], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [6.2009441809000005, 6.626766408284, 8.284476696174]}, {"abc": [0.64566, 0.97166, 0.588385], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [6.554045874715, 10.559922041604999, 5.739057691045001]}, {"abc": [0.552652, 0.271517, 0.661454], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [5.522533372269001, 2.988005821113, 6.490182210555]}, {"abc": [0.406093, 0.947698, 0.66595], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [3.911565517032999, 10.316119561581, 6.7026249736970005]}, {"abc": [0.995038, 0.618155, 0.570487], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [10.35674375466, 6.7181930995779995, 5.280854961199999]}, {"abc": [0.820408, 0.105562, 0.510621], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [8.525653992133, 1.1668345310469999, 4.731073763538999]}, {"abc": [0.894189, 0.198346, 0.285577], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [9.472082684426, 2.14676157126, 2.362114173304]}, {"abc": [0.570508, 0.567654, 0.910356], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [5.538009148394, 6.219283632402, 9.081157050766]}, {"abc": [0.411251, 0.643318, 0.387976], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [4.164858325425, 6.991909507112998, 3.7944395470289995]}, {"abc": [0.350087, 0.482779, 0.559066], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [3.3935175129059996, 5.272421852789999, 5.590148399507999]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Triclinic", "hall": "P 1", "number": 1, "point_group": "1", "symbol": "P1", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_BN\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   10.75648167\n_cell_length_b   10.44419468\n_cell_length_c   10.66331323\n_cell_angle_alpha   81.81229423\n_cell_angle_beta   90.24926457\n_cell_angle_gamma   94.24758088\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   BN\n_chemical_formula_sum   'B50 N50'\n_cell_volume   1182.45529887\n_cell_formula_units_Z   50\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  B  B0  1  0.60945300  0.26936800  0.58474300  1.0\n  B  B1  1  0.04904000  0.81542100  0.54373600  1.0\n  B  B2  1  0.35677600  0.18780300  0.64759700  1.0\n  B  B3  1  0.86085900  0.92924300  0.42648400  1.0\n  B  B4  1  0.84384800  0.85620000  0.88187800  1.0\n  B  B5  1  0.62195000  0.14219100  0.44068600  1.0\n  B  B6  1  0.90788200  0.18354200  0.38252800  1.0\n  B  B7  1  0.51751700  0.73772100  0.24446700  1.0\n  B  B8  1  0.05224500  0.91360800  0.75009500  1.0\n  B  B9  1  0.93309400  0.02559800  0.91099300  1.0\n  B  B10  1  0.35422100  0.54449500  0.87570400  1.0\n  B  B11  1  0.73310300  0.95073100  0.77186000  1.0\n  B  B12  1  0.21576800  0.69293400  0.96595900  1.0\n  B  B13  1  0.07014800  0.67695500  0.76149800  1.0\n  B  B14  1  0.53465700  0.44606100  0.06728100  1.0\n  B  B15  1  0.23453300  0.85964200  0.14092800  1.0\n  B  B16  1  0.42690000  0.65681500  0.06012400  1.0\n  B  B17  1  0.81221400  0.15540600  0.17880500  1.0\n  B  B18  1  0.51758100  0.89134700  0.13238100  1.0\n  B  B19  1  0.81098000  0.36641800  0.77633800  1.0\n  B  B20  1  0.67034400  0.50290200  0.45405000  1.0\n  B  B21  1  0.05955000  0.43562000  0.79163300  1.0\n  B  B22  1  0.97064400  0.24224400  0.52385000  1.0\n  B  B23  1  0.67333500  0.00365700  0.53287400  1.0\n  B  B24  1  0.48059400  0.05349600  0.96876000  1.0\n  B  B25  1  0.27839200  0.35563000  0.79235100  1.0\n  B  B26  1  0.72567200  0.45957600  0.67121900  1.0\n  B  B27  1  0.22586200  0.97733100  0.25833200  1.0\n  B  B28  1  0.14346700  0.17600600  0.70070800  1.0\n  B  B29  1  0.14232600  0.30573300  0.99383000  1.0\n  B  B30  1  0.60094700  0.92675500  0.37751900  1.0\n  B  B31  1  0.72526400  0.16191000  0.56618500  1.0\n  B  B32  1  0.60607100  0.35142800  0.31501000  1.0\n  B  B33  1  0.96167800  0.26765500  0.92454000  1.0\n  B  B34  1  0.73557200  0.69338900  0.74425400  1.0\n  B  B35  1  0.17384100  0.20397000  0.21003800  1.0\n  B  B36  1  0.07870400  0.79825600  0.95135800  1.0\n  B  B37  1  0.19475800  0.00788000  0.58926600  1.0\n  B  B38  1  0.99006100  0.29223200  0.17197400  1.0\n  B  B39  1  0.64976900  0.30879600  0.93685800  1.0\n  B  B40  1  0.12756800  0.58095400  0.57602000  1.0\n  B  B41  1  0.44604800  0.07785500  0.54471200  1.0\n  B  B42  1  0.07134500  0.29575900  0.38394600  1.0\n  B  B43  1  0.71070200  0.01531900  0.01513700  1.0\n  B  B44  1  0.54948000  0.57912200  0.24602900  1.0\n  B  B45  1  0.29543900  0.11659400  0.04617000  1.0\n  B  B46  1  0.13166800  0.35946200  0.50823800  1.0\n  B  B47  1  0.07753700  0.02775600  0.39539200  1.0\n  B  B48  1  0.17835500  0.72618300  0.37772500  1.0\n  B  B49  1  0.83744600  0.70045600  0.46597200  1.0\n  N  N50  1  0.28186600  0.99398600  0.13371900  1.0\n  N  N51  1  0.17736500  0.48499400  0.51385900  1.0\n  N  N52  1  0.21800800  0.59165100  0.34534400  1.0\n  N  N53  1  0.61072900  0.22757200  0.33020300  1.0\n  N  N54  1  0.37329400  0.45895800  0.80221600  1.0\n  N  N55  1  0.44573800  0.76848500  0.12433800  1.0\n  N  N56  1  0.72278400  0.27515800  0.85323100  1.0\n  N  N57  1  0.01248900  0.31335700  0.04137600  1.0\n  N  N58  1  0.18036100  0.79353600  0.04104900  1.0\n  N  N59  1  0.12342200  0.94353800  0.49989800  1.0\n  N  N60  1  0.31734200  0.07265000  0.58084100  1.0\n  N  N61  1  0.92575300  0.60829200  0.19547300  1.0\n  N  N62  1  0.76769600  0.07011100  0.11131900  1.0\n  N  N63  1  0.07202900  0.25647400  0.61090600  1.0\n  N  N64  1  0.98328400  0.89073300  0.89156900  1.0\n  N  N65  1  0.10041200  0.30079300  0.25362600  1.0\n  N  N66  1  0.64752100  0.41182900  0.56860700  1.0\n  N  N67  1  0.75957900  0.60850900  0.44092800  1.0\n  N  N68  1  0.71406200  0.58465200  0.70636100  1.0\n  N  N69  1  0.33716700  0.63797300  0.95791900  1.0\n  N  N70  1  0.16186000  0.36888300  0.86491000  1.0\n  N  N71  1  0.54811500  0.86962300  0.27035300  1.0\n  N  N72  1  0.86401300  0.64980800  0.11840200  1.0\n  N  N73  1  0.58050000  0.35130600  0.02501200  1.0\n  N  N74  1  0.79021400  0.97973100  0.90634300  1.0\n  N  N75  1  0.75445800  0.80698700  0.79919300  1.0\n  N  N76  1  0.57359700  0.97653900  0.02021300  1.0\n  N  N77  1  0.04205300  0.79871500  0.68988300  1.0\n  N  N78  1  0.17371000  0.08474000  0.30122500  1.0\n  N  N79  1  0.09978200  0.68223800  0.89511000  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0.9437117389020001]}, {"abc": [0.042053, 0.798715, 0.689883], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.13250655253300003, 8.817692856629, 7.939258707344]}, {"abc": [0.17371, 0.08474, 0.301225], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [1.83178844382, 1.041101427305, 3.2657499055750003]}, {"abc": [0.099782, 0.682238, 0.89511], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.797535459454, 7.737282765046, 10.0337326744]}, {"abc": [0.942172, 0.041639, 0.385727], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [10.108653119362, 0.35525353371, 4.12274155051]}, {"abc": [0.221708, 0.220806, 0.07974], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [2.2956487169560003, 2.271777143178, 1.011815995614]}, {"abc": [0.501539, 0.55182, 0.120023], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [5.172924240135, 5.6382759588379985, 1.686261732315]}, {"abc": [0.384436, 0.119902, 0.946502], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [4.07862951028, 1.8109107095439998, 10.153258224572]}, {"abc": [0.535477, 0.011379, 0.474523], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [5.748257300901001, 0.26640911146900004, 5.049387355992]}, {"abc": [0.123201, 0.708997, 0.498291], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [1.0414775985210003, 7.707612036815, 5.83278340019]}, {"abc": [0.985672, 0.142252, 0.90733], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [10.532987520444, 1.7786464439699998, 9.746117883074]}, {"abc": [0.487526, 0.199782, 0.602848], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [5.157680729714, 2.343077962108, 6.556856194254]}, {"abc": [0.081795, 0.560533, 0.705691], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.6534603773590002, 6.334683325556998, 7.92747959249]}, {"abc": [0.209572, 0.832654, 0.280617], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [1.922686307822, 8.796964089185, 3.609570018305]}, {"abc": [0.710423, 0.02658, 0.659303], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [7.621542364803, 0.495403078154, 7.024149188619]}, {"abc": [0.602331, 0.480059, 0.329911], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [6.283198313551, 5.0099910047869995, 3.863476599712]}, {"abc": [0.721113, 0.933618, 0.431538], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [7.380584849583001, 9.761409866307, 5.284699269701999]}, {"abc": [0.91409, 0.80959, 0.479462], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [9.503506618218, 8.430898444378, 5.698661540144]}, {"abc": [0.87555, 0.244002, 0.244179], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [9.313743273936002, 2.381168105313, 2.770410912855]}, {"abc": [0.258462, 0.545836, 0.26417], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [2.5613650320140002, 5.7797869934440005, 3.217953534758]}, {"abc": [0.1238, 0.030005, 0.707001], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [1.3140480992739998, 0.796677064474, 7.541217821302]}, {"abc": [0.847143, 0.211302, 0.505445], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [9.019463461391, 2.2487934003139998, 5.525115723075]}, {"abc": [0.271392, 0.243223, 0.722349], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [2.81643447201, 2.9699576222119997, 7.8633045523280005]}, {"abc": [0.9377, 0.371636, 0.818866], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [9.927536901104, 4.118540197070001, 8.978552807458]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Triclinic", "hall": "P 1", "number": 1, "point_group": "1", "symbol": "P1", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_BN\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   10.37811437\n_cell_length_b   10.42218540\n_cell_length_c   10.60926534\n_cell_angle_alpha   93.63878104\n_cell_angle_beta   97.32584495\n_cell_angle_gamma   91.03481494\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   BN\n_chemical_formula_sum   'B50 N50'\n_cell_volume   1135.46777902\n_cell_formula_units_Z   50\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  B  B0  1  0.38252000  0.28869900  0.40209900  1.0\n  B  B1  1  0.79974300  0.81605000  0.34912400  1.0\n  B  B2  1  0.35895200  0.90109100  0.21053000  1.0\n  B  B3  1  0.93366600  0.83229100  0.18451500  1.0\n  B  B4  1  0.05820200  0.71636700  0.90095600  1.0\n  B  B5  1  0.57966500  0.12992000  0.41716900  1.0\n  B  B6  1  0.45694300  0.51059700  0.42952900  1.0\n  B  B7  1  0.82083700  0.52914800  0.66002800  1.0\n  B  B8  1  0.10766900  0.08244000  0.71755000  1.0\n  B  B9  1  0.45525900  0.49055900  0.79425700  1.0\n  B  B10  1  0.49165400  0.76503600  0.57780400  1.0\n  B  B11  1  0.97166900  0.04926100  0.23070500  1.0\n  B  B12  1  0.64354500  0.64019700  0.70890300  1.0\n  B  B13  1  0.31881500  0.82317500  0.66549000  1.0\n  B  B14  1  0.89750500  0.42954600  0.47502200  1.0\n  B  B15  1  0.60494400  0.82346900  0.82061600  1.0\n  B  B16  1  0.76219700  0.99428900  0.82309700  1.0\n  B  B17  1  0.24309600  0.68970000  0.19724400  1.0\n  B  B18  1  0.24230600  0.24402300  0.57297900  1.0\n  B  B19  1  0.04007600  0.29610400  0.14629800  1.0\n  B  B20  1  0.57609600  0.89840800  0.37906200  1.0\n  B  B21  1  0.74225700  0.21480300  0.88933900  1.0\n  B  B22  1  0.84461700  0.40825000  0.82749700  1.0\n  B  B23  1  0.30551100  0.13782500  0.78304800  1.0\n  B  B24  1  0.53799400  0.06949000  0.85585700  1.0\n  B  B25  1  0.31969000  0.42440600  0.88315300  1.0\n  B  B26  1  0.86251800  0.41148100  0.25504600  1.0\n  B  B27  1  0.14292400  0.98554800  0.51266000  1.0\n  B  B28  1  0.94491700  0.12085500  0.98769900  1.0\n  B  B29  1  0.13219300  0.24919300  0.92327800  1.0\n  B  B30  1  0.35350000  0.90974700  0.44620000  1.0\n  B  B31  1  0.78027700  0.98579600  0.36550700  1.0\n  B  B32  1  0.86692200  0.44572000  0.02521100  1.0\n  B  B33  1  0.58582800  0.32571500  0.88989500  1.0\n  B  B34  1  0.96802600  0.89193400  0.04526200  1.0\n  B  B35  1  0.15592900  0.89135800  0.29674300  1.0\n  B  B36  1  0.26853800  0.44759700  0.24823400  1.0\n  B  B37  1  0.81724100  0.78560100  0.70323300  1.0\n  B  B38  1  0.03093600  0.38455800  0.56281400  1.0\n  B  B39  1  0.54531300  0.50678300  0.67512000  1.0\n  B  B40  1  0.81689300  0.57918300  0.41409700  1.0\n  B  B41  1  0.63885200  0.74662500  0.41535100  1.0\n  B  B42  1  0.16244200  0.25554800  0.31984700  1.0\n  B  B43  1  0.72975700  0.65699300  0.97534100  1.0\n  B  B44  1  0.81109100  0.62724300  0.18493100  1.0\n  B  B45  1  0.37549100  0.00586700  0.98753800  1.0\n  B  B46  1  0.08877500  0.48002400  0.90012300  1.0\n  B  B47  1  0.91342100  0.20712000  0.33164300  1.0\n  B  B48  1  0.24146300  0.64221300  0.80010000  1.0\n  B  B49  1  0.51363200  0.66427900  0.45028400  1.0\n  N  N50  1  0.65747000  0.73463300  0.90938200  1.0\n  N  N51  1  0.19139300  0.38106800  0.91309200  1.0\n  N  N52  1  0.56712600  0.29568700  0.14693900  1.0\n  N  N53  1  0.81163200  0.53881100  0.28257100  1.0\n  N  N54  1  0.39166900  0.86441100  0.57151000  1.0\n  N  N55  1  0.94896200  0.02348900  0.08129400  1.0\n  N  N56  1  0.91699000  0.37919600  0.14103400  1.0\n  N  N57  1  0.23374700  0.82248400  0.21063600  1.0\n  N  N58  1  0.62289700  0.96483800  0.83789300  1.0\n  N  N59  1  0.65333000  0.01702600  0.40692700  1.0\n  N  N60  1  0.26233900  0.75996600  0.74400600  1.0\n  N  N61  1  0.10536900  0.63550400  0.50418900  1.0\n  N  N62  1  0.85932200  0.07900200  0.31413300  1.0\n  N  N63  1  0.74387800  0.35998900  0.90994100  1.0\n  N  N64  1  0.25549900  0.56771000  0.19086100  1.0\n  N  N65  1  0.13451700  0.32547200  0.59650000  1.0\n  N  N66  1  0.52055700  0.47866700  0.54971200  1.0\n  N  N67  1  0.21746800  0.94602200  0.41924400  1.0\n  N  N68  1  0.95207800  0.45299700  0.91716200  1.0\n  N  N69  1  0.78121000  0.65465600  0.68652900  1.0\n  N  N70  1  0.83295400  0.11361800  0.88520900  1.0\n  N  N71  1  0.43279600  0.90671000  0.34244300  1.0\n  N  N72  1  0.18932100  0.64512400  0.44987400  1.0\n  N  N73  1  0.56282200  0.75308700  0.69895200  1.0\n  N  N74  1  0.46853900  0.39644600  0.88938200  1.0\n  N  N75  1  0.00758500  0.81794800  0.94637500  1.0\n  N  N76  1  0.25651000  0.23779700  0.43041300  1.0\n  N  N77  1  0.82002000  0.90397100  0.74363500  1.0\n  N  N78  1  0.02248500  0.91486400  0.26888200  1.0\n  N  N79  1  0.17110600  0.34492200  0.22403600  1.0\n  N  N80  1  0.86971200  0.33496400  0.36722900  1.0\n  N  N81  1  0.37789900  0.95627500  0.09688300  1.0\n  N  N82  1  0.82703000  0.40997000  0.69185000  1.0\n  N  N83  1  0.39663200  0.06336400  0.87525200  1.0\n  N  N84  1  0.32521100  0.18152700  0.66747100  1.0\n  N  N85  1  0.12125500  0.61018300  0.85818500  1.0\n  N  N86  1  0.60358600  0.19234600  0.86680200  1.0\n  N  N87  1  0.37878700  0.41877900  0.34590600  1.0\n  N  N88  1  0.77494300  0.71552100  0.43611700  1.0\n  N  N89  1  0.07574000  0.01271500  0.60638700  1.0\n  N  N90  1  0.67200700  0.01197800  0.09931200  1.0\n  N  N91  1  0.33155800  0.54190600  0.81598600  1.0\n  N  N92  1  0.80177300  0.57743900  0.05396900  1.0\n  N  N93  1  0.83390300  0.76145700  0.22547000  1.0\n  N  N94  1  0.03251600  0.18857900  0.26522400  1.0\n  N  N95  1  0.46974200  0.24759500  0.14497300  1.0\n  N  N96  1  0.16119700  0.14455800  0.82685200  1.0\n  N  N97  1  0.63467400  0.91803500  0.12579800  1.0\n  N  N98  1  0.04523900  0.22293000  0.01317100  1.0\n  N  N99  1  0.49798200  0.21840000  0.42408700  1.0\n", "composition": {"B": 50.0, "N": 50.0}, "description": "", "elements": ["B", "N"], "formula": "BN", "identifiers": {"materials_project_id": "mp-1245193"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.2781, "density": 1.814704089903207, "energy_above_hull": 0.8163165053999997, "formation_energy_per_atom": -0.5966624877250013, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 2.0033108, "volume": 1135.4677790177345}, "record_id": "mp-1245193", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 10.378114365525704, "alpha": 93.63878104362885, "b": 10.422185399361547, "beta": 97.32584494899174, "c": 10.60926533969789, "gamma": 91.03481493628824, "matrix": [[10.356171, 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0.345906], "label": "N", "properties": {"magmom": 0.046}, "species": [{"element": "N", "occu": 1.0}], "xyz": [3.644194303167, 4.2040041690350005, 3.268786410188]}, {"abc": [0.774943, 0.715521, 0.436117], "label": "N", "properties": {"magmom": 0.007}, "species": [{"element": "N", "occu": 1.0}], "xyz": [7.654497218178, 7.222702478284, 3.860786465975]}, {"abc": [0.07574, 0.012715, 0.606387], "label": "N", "properties": {"magmom": 0.001}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.371791922175, -0.08341135941899999, 6.362095054092]}, {"abc": [0.672007, 0.011978, 0.099312], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [6.890808094677, 0.020591470437000013, 0.599112630717]}, {"abc": [0.331558, 0.541906, 0.815986], "label": "N", "properties": {"magmom": 0.01}, "species": [{"element": "N", "occu": 1.0}], "xyz": [2.8233410747880003, 5.330258930376001, 8.233733754334]}, {"abc": [0.801773, 0.577439, 0.053969], "label": "N", "properties": {"magmom": 0.001}, "species": [{"element": "N", "occu": 1.0}], "xyz": [8.206031043888, 5.912644428738001, -0.15509964165700008]}, {"abc": [0.833903, 0.761457, 0.22547], "label": "N", "properties": {"magmom": 0.029}, "species": [{"element": "N", "occu": 1.0}], "xyz": [8.403130766342999, 7.767274912379, 1.57716088465]}, {"abc": [0.032516, 0.188579, 0.265224], "label": "N", "properties": {"magmom": 0.003}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.137055555816, 1.86995812328, 2.722265386499]}, {"abc": [0.469742, 0.247595, 0.144973], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [4.740396183446999, 2.4803077080970004, 1.138786889492]}, {"abc": [0.161197, 0.144558, 0.826852], "label": "N", "properties": {"magmom": 0.001}, "species": [{"element": "N", "occu": 1.0}], "xyz": [1.0934295410669999, 1.2053899901469998, 8.594294846747001]}, {"abc": [0.634674, 0.918035, 0.125798], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [6.391028141543999, 9.453216071900002, 0.6031630168509998]}, {"abc": [0.045239, 0.22293, 0.013171], "label": "N", "properties": {"magmom": 0.02}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.436149287724, 2.3128811373539997, 0.03514349517400002]}, {"abc": [0.497982, 0.2184, 0.424087], "label": "N", "properties": {"magmom": 0.003}, "species": [{"element": "N", "occu": 1.0}], "xyz": [4.846627959957001, 2.0775370870190004, 4.083257257011]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Triclinic", "hall": "P 1", "number": 1, "point_group": "1", "symbol": "P1", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_BN\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   10.94820876\n_cell_length_b   10.69649166\n_cell_length_c   10.43193623\n_cell_angle_alpha   89.99831764\n_cell_angle_beta   91.68703074\n_cell_angle_gamma   86.36191598\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   BN\n_chemical_formula_sum   'B50 N50'\n_cell_volume   1218.66459191\n_cell_formula_units_Z   50\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  B  B0  1  0.66837000  0.87094000  0.44705100  1.0\n  B  B1  1  0.88854800  0.60758700  0.95808500  1.0\n  B  B2  1  0.33024100  0.53555600  0.65209200  1.0\n  B  B3  1  0.34234500  0.48871800  0.16864800  1.0\n  B  B4  1  0.67706900  0.72891900  0.36895400  1.0\n  B  B5  1  0.56860900  0.35366900  0.47124000  1.0\n  B  B6  1  0.73528300  0.17556600  0.21944900  1.0\n  B  B7  1  0.64126900  0.24894800  0.68383400  1.0\n  B  B8  1  0.95139300  0.38463600  0.62069300  1.0\n  B  B9  1  0.86214800  0.94257500  0.69916500  1.0\n  B  B10  1  0.47006400  0.18493200  0.83226100  1.0\n  B  B11  1  0.50118100  0.87486000  0.59840200  1.0\n  B  B12  1  0.91491800  0.76725000  0.54049000  1.0\n  B  B13  1  0.39595700  0.28073500  0.06171100  1.0\n  B  B14  1  0.41425700  0.30901900  0.30397300  1.0\n  B  B15  1  0.05824700  0.57518100  0.63194300  1.0\n  B  B16  1  0.17934000  0.39093700  0.53370700  1.0\n  B  B17  1  0.28096900  0.86557400  0.91606800  1.0\n  B  B18  1  0.34516800  0.70125500  0.27583200  1.0\n  B  B19  1  0.31719600  0.48948600  0.92746600  1.0\n  B  B20  1  0.18866400  0.67241900  0.83018400  1.0\n  B  B21  1  0.98047700  0.08093900  0.86793900  1.0\n  B  B22  1  0.33140900  0.50973400  0.41227900  1.0\n  B  B23  1  0.14483300  0.28637100  0.41823800  1.0\n  B  B24  1  0.35052600  0.77038300  0.72386000  1.0\n  B  B25  1  0.27449100  0.68278300  0.05000500  1.0\n  B  B26  1  0.73917700  0.41470600  0.18940600  1.0\n  B  B27  1  0.04646400  0.22949300  0.04824000  1.0\n  B  B28  1  0.36475200  0.06562400  0.99291900  1.0\n  B  B29  1  0.98023100  0.73956500  0.77024700  1.0\n  B  B30  1  0.81800800  0.81126400  0.41681900  1.0\n  B  B31  1  0.93078100  0.77430600  0.02901900  1.0\n  B  B32  1  0.40812200  0.90826200  0.37171100  1.0\n  B  B33  1  0.80643300  0.64935600  0.19554100  1.0\n  B  B34  1  0.91078800  0.54044400  0.48845100  1.0\n  B  B35  1  0.70710700  0.96729000  0.33951800  1.0\n  B  B36  1  0.09693600  0.31803700  0.26777900  1.0\n  B  B37  1  0.45855600  0.38383500  0.78127900  1.0\n  B  B38  1  0.72402400  0.41641200  0.50986200  1.0\n  B  B39  1  0.53271400  0.08738000  0.61361700  1.0\n  B  B40  1  0.40086700  0.09733900  0.22679600  1.0\n  B  B41  1  0.01954900  0.90984000  0.20316200  1.0\n  B  B42  1  0.88977500  0.40560800  0.82667300  1.0\n  B  B43  1  0.47548900  0.13111400  0.45785000  1.0\n  B  B44  1  0.71767200  0.99675500  0.64597200  1.0\n  B  B45  1  0.37737600  0.71563900  0.50794100  1.0\n  B  B46  1  0.32748100  0.89237600  0.14403600  1.0\n  B  B47  1  0.40989200  0.97874800  0.78107800  1.0\n  B  B48  1  0.09820300  0.05466500  0.36630600  1.0\n  B  B49  1  0.65692900  0.56853500  0.33863900  1.0\n  N  N50  1  0.42684700  0.83667200  0.48944900  1.0\n  N  N51  1  0.18414000  0.18755700  0.71242200  1.0\n  N  N52  1  0.29221300  0.46444100  0.53972100  1.0\n  N  N53  1  0.60824600  0.83982800  0.01308900  1.0\n  N  N54  1  0.42618100  0.04639000  0.35759200  1.0\n  N  N55  1  0.62605100  0.46386700  0.41660700  1.0\n  N  N56  1  0.35445600  0.43267100  0.29692800  1.0\n  N  N57  1  0.08718400  0.64831200  0.73946700  1.0\n  N  N58  1  0.27415100  0.81773000  0.04290600  1.0\n  N  N59  1  0.85563800  0.43268800  0.50869400  1.0\n  N  N60  1  0.25078900  0.78658400  0.80854100  1.0\n  N  N61  1  0.36263700  0.66272300  0.63689100  1.0\n  N  N62  1  0.33829300  0.97936400  0.89307700  1.0\n  N  N63  1  0.65955600  0.91515200  0.97007000  1.0\n  N  N64  1  0.07623700  0.43857800  0.60728000  1.0\n  N  N65  1  0.65174900  0.34072600  0.58601200  1.0\n  N  N66  1  0.03541200  0.15300700  0.95421100  1.0\n  N  N67  1  0.06515200  0.94842100  0.31604500  1.0\n  N  N68  1  0.48375300  0.26537100  0.41998900  1.0\n  N  N69  1  0.90316300  0.33080400  0.72479500  1.0\n  N  N70  1  0.13238600  0.15871500  0.41983400  1.0\n  N  N71  1  0.54610900  0.28979900  0.78433200  1.0\n  N  N72  1  0.21392000  0.10280700  0.65633700  1.0\n  N  N73  1  0.35627900  0.02139800  0.12307700  1.0\n  N  N74  1  0.93737800  0.72381900  0.89774700  1.0\n  N  N75  1  0.46269200  0.08879800  0.73853500  1.0\n  N  N76  1  0.86622200  0.66807500  0.08337500  1.0\n  N  N77  1  0.91979100  0.81551300  0.66714300  1.0\n  N  N78  1  0.40947300  0.22954300  0.19301500  1.0\n  N  N79  1  0.87056400  0.48719700  0.91855400  1.0\n  N  N80  1  0.32045100  0.62308900  0.16494400  1.0\n  N  N81  1  0.36030800  0.41688100  0.04515000  1.0\n  N  N82  1  0.06445600  0.30421400  0.14914500  1.0\n  N  N83  1  0.24000800  0.60221200  0.94122700  1.0\n  N  N84  1  0.41286800  0.18718100  0.95751300  1.0\n  N  N85  1  0.35935700  0.83514000  0.26555600  1.0\n  N  N86  1  0.92804000  0.01272100  0.78416000  1.0\n  N  N87  1  0.73040400  0.53955500  0.22279800  1.0\n  N  N88  1  0.98055600  0.87295300  0.09183000  1.0\n  N  N89  1  0.79387200  0.73772800  0.30322000  1.0\n  N  N90  1  0.61314200  0.60504000  0.82445600  1.0\n  N  N91  1  0.62095200  0.91861900  0.57863800  1.0\n  N  N92  1  0.66398800  0.11927200  0.65847000  1.0\n  N  N93  1  0.43855500  0.86345300  0.71773900  1.0\n  N  N94  1  0.97433000  0.63798900  0.52901100  1.0\n  N  N95  1  0.73109100  0.06138800  0.26326400  1.0\n  N  N96  1  0.73681600  0.29381400  0.18023300  1.0\n  N  N97  1  0.64908300  0.64710500  0.73675300  1.0\n  N  N98  1  0.34978800  0.64082100  0.39904500  1.0\n  N  N99  1  0.35795000  0.46447500  0.78800100  1.0\n", "composition": {"B": 50.0, "N": 50.0}, "description": "", "elements": ["B", "N"], "formula": "BN", "identifiers": {"materials_project_id": "mp-1245228"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 1.7402, "density": 1.6908163544021024, "energy_above_hull": 0.6661779873999993, "formation_energy_per_atom": -0.7468010057250012, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0029797, "volume": 1218.6645919127216}, "record_id": "mp-1245228", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 10.948208757743616, "alpha": 89.99831764084949, "b": 10.696491659404874, "beta": 91.6870307351251, "c": 10.4319362262927, "gamma": 86.36191597931241, "matrix": [[10.941777, 0.341542, -0.155371], [0.345483, 10.69091, 0.004323], [-0.159221, 0.001234, 10.430721]], "pbc": [true, true, true], "volume": 1218.6645919127216}, "properties": {}, "sites": [{"abc": [0.66837, 0.87094, 0.447051], "label": "B", "properties": {"magmom": -0.0}, "species": [{"element": "B", "occu": 1.0}], "xyz": [7.542870550239, 9.539969242874003, 4.562984012121]}, {"abc": [0.888548, 0.607587, 0.958085], "label": "B", "properties": {"magmom": 0.0}, "species": [{"element": "B", "occu": 1.0}], "xyz": [9.779657797532, 6.800316672076001, 9.858089336578]}, {"abc": [0.330241, 0.535556, 0.652092], "label": "B", "properties": {"magmom": 0.0}, "species": [{"element": "B", "occu": 1.0}], "xyz": [3.694622131473, 5.83917684911, 6.752795052509001]}, {"abc": [0.342345, 0.488718, 0.168648], "label": "B", "properties": {"magmom": 0.0}, "species": [{"element": "B", "occu": 1.0}], "xyz": [3.8878541046510002, 5.341973461002, 1.708042478127]}, {"abc": [0.677069, 0.728919, 0.368954], "label": "B", "properties": {"magmom": 0.0}, "species": [{"element": "B", "occu": 1.0}], "xyz": [7.601421909656, 8.024510215924, 3.746410465072]}, {"abc": [0.568609, 0.353669, 0.47124], "label": "B", "properties": {"magmom": 0.0}, "species": [{"element": "B", "occu": 1.0}], "xyz": [6.26874820128, 3.975828814028, 4.828556526188001]}, {"abc": [0.735283, 0.175566, 0.219449], "label": "B", "properties": {"magmom": 0.0}, "species": [{"element": "B", "occu": 1.0}], "xyz": [8.07101679704, 2.1283611315120003, 2.175528609554]}, {"abc": [0.641269, 0.248948, 0.683834], "label": "B", "properties": {"magmom": 0.0}, "species": [{"element": "B", "occu": 1.0}], "xyz": [6.993748963583, 2.8813448106340003, 7.034323260719001]}, {"abc": [0.951393, 0.384636, 0.620693], "label": "B", "properties": {"magmom": 0.0}, "species": [{"element": "B", "occu": 1.0}], "xyz": [10.443987884396, 4.4378154619279995, 6.328119409278]}, {"abc": [0.862148, 0.942575, 0.699165], "label": "B", "properties": {"magmom": 0.0}, "species": 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{"cif": "# generated using pymatgen\ndata_BN\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   10.54862904\n_cell_length_b   10.80072060\n_cell_length_c   11.09889523\n_cell_angle_alpha   91.22217912\n_cell_angle_beta   88.93207631\n_cell_angle_gamma   91.07997949\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   BN\n_chemical_formula_sum   'B50 N50'\n_cell_volume   1263.80553907\n_cell_formula_units_Z   50\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  B  B0  1  0.73817100  0.98617100  0.44264700  1.0\n  B  B1  1  0.92438500  0.52216900  0.81921600  1.0\n  B  B2  1  0.32955200  0.57846600  0.58625200  1.0\n  B  B3  1  0.31953600  0.48377300  0.15246100  1.0\n  B  B4  1  0.77797700  0.92155500  0.30481600  1.0\n  B  B5  1  0.56183200  0.34190900  0.43859500  1.0\n  B  B6  1  0.95555100  0.11148200  0.48077700  1.0\n  B  B7  1  0.61500700  0.25967600  0.65221400  1.0\n  B  B8  1  0.15095200  0.24296000  0.50991200  1.0\n  B  B9  1  0.80106500  0.88809700  0.72421200  1.0\n  B  B10  1  0.31652700  0.23346200  0.83731100  1.0\n  B  B11  1  0.50588800  0.92783700  0.53734700  1.0\n  B  B12  1  0.05914000  0.71750700  0.66995900  1.0\n  B  B13  1  0.33080500  0.26875300  0.06170000  1.0\n  B  B14  1  0.37832100  0.31111100  0.27656100  1.0\n  B  B15  1  0.94090500  0.47301400  0.68136900  1.0\n  B  B16  1  0.26708300  0.35719400  0.56215000  1.0\n  B  B17  1  0.34200700  0.84402200  0.88237200  1.0\n  B  B18  1  0.36518500  0.69521700  0.23646700  1.0\n  B  B19  1  0.28972400  0.44770800  0.93264100  1.0\n  B  B20  1  0.30199400  0.63066100  0.80262700  1.0\n  B  B21  1  0.92125700  0.88797100  0.20355100  1.0\n  B  B22  1  0.34254700  0.51700300  0.37650800  1.0\n  B  B23  1  0.32617600  0.10634700  0.41863600  1.0\n  B  B24  1  0.37962600  0.79726600  0.66526300  1.0\n  B  B25  1  0.31307000  0.66495800  0.02028800  1.0\n  B  B26  1  0.00192000  0.27263300  0.27780100  1.0\n  B  B27  1  0.81001000  0.10143800  0.15288900  1.0\n  B  B28  1  0.35085100  0.05636700  0.96823500  1.0\n  B  B29  1  0.93973900  0.73121500  0.83961200  1.0\n  B  B30  1  0.97491700  0.58677700  0.49411100  1.0\n  B  B31  1  0.92772400  0.57168100  0.04236200  1.0\n  B  B32  1  0.40912800  0.90919100  0.32118300  1.0\n  B  B33  1  0.93823600  0.50498400  0.27766600  1.0\n  B  B34  1  0.92278500  0.73522600  0.35945900  1.0\n  B  B35  1  0.04535000  0.78581700  0.44489000  1.0\n  B  B36  1  0.96497900  0.36096800  0.47109100  1.0\n  B  B37  1  0.27215000  0.41363200  0.71203100  1.0\n  B  B38  1  0.65815300  0.43969200  0.29100000  1.0\n  B  B39  1  0.33204900  0.22792500  0.61841300  1.0\n  B  B40  1  0.36568800  0.08952900  0.19364500  1.0\n  B  B41  1  0.10889100  0.87265700  0.29091500  1.0\n  B  B42  1  0.78626300  0.31984500  0.77713500  1.0\n  B  B43  1  0.43084300  0.21554900  0.49078400  1.0\n  B  B44  1  0.75636400  0.98337500  0.60909500  1.0\n  B  B45  1  0.40857300  0.73603200  0.44888300  1.0\n  B  B46  1  0.35869400  0.87664300  0.10353900  1.0\n  B  B47  1  0.37650300  0.02048500  0.73933700  1.0\n  B  B48  1  0.07197200  0.10669300  0.37293000  1.0\n  B  B49  1  0.72760000  0.31615100  0.13927300  1.0\n  N  N50  1  0.45997700  0.85987100  0.42902500  1.0\n  N  N51  1  0.06040400  0.03584100  0.93861200  1.0\n  N  N52  1  0.95534800  0.46783000  0.55378200  1.0\n  N  N53  1  0.61385000  0.64158100  0.99760700  1.0\n  N  N54  1  0.37324000  0.03740700  0.31278400  1.0\n  N  N55  1  0.67185400  0.42066700  0.17104500  1.0\n  N  N56  1  0.33476100  0.43503100  0.27042800  1.0\n  N  N57  1  0.28939600  0.54487400  0.70395300  1.0\n  N  N58  1  0.33262600  0.79583700  0.00184700  1.0\n  N  N59  1  0.84195500  0.80635700  0.28427700  1.0\n  N  N60  1  0.33983600  0.75818200  0.78239500  1.0\n  N  N61  1  0.38223500  0.70209200  0.57021900  1.0\n  N  N62  1  0.35588500  0.97583500  0.86125700  1.0\n  N  N63  1  0.60477500  0.59650200  0.90694300  1.0\n  N  N64  1  0.00450800  0.24035200  0.51908100  1.0\n  N  N65  1  0.64509400  0.43933300  0.40949400  1.0\n  N  N66  1  0.81966800  0.98452400  0.19089400  1.0\n  N  N67  1  0.14975400  0.85753400  0.40559900  1.0\n  N  N68  1  0.45403300  0.28390000  0.37988900  1.0\n  N  N69  1  0.67805400  0.26496400  0.75441300  1.0\n  N  N70  1  0.19607900  0.14050600  0.43499700  1.0\n  N  N71  1  0.28110900  0.36142200  0.82846600  1.0\n  N  N72  1  0.97904000  0.07824600  0.89301800  1.0\n  N  N73  1  0.36367100  0.00878300  0.08755400  1.0\n  N  N74  1  0.92150700  0.60760400  0.91869100  1.0\n  N  N75  1  0.34205700  0.15630600  0.72444900  1.0\n  N  N76  1  0.93833400  0.52952000  0.15009500  1.0\n  N  N77  1  0.06116500  0.74555100  0.78459500  1.0\n  N  N78  1  0.35818700  0.22201500  0.17903200  1.0\n  N  N79  1  0.89091100  0.39422900  0.78366000  1.0\n  N  N80  1  0.32505400  0.61553600  0.13784300  1.0\n  N  N81  1  0.30856400  0.39903700  0.04979600  1.0\n  N  N82  1  0.96007200  0.38114200  0.33628800  1.0\n  N  N83  1  0.28857500  0.58080400  0.92040900  1.0\n  N  N84  1  0.33502400  0.18723900  0.95511300  1.0\n  N  N85  1  0.38323000  0.82643800  0.21916100  1.0\n  N  N86  1  0.83908600  0.80957700  0.80018600  1.0\n  N  N87  1  0.78227900  0.20967700  0.11081600  1.0\n  N  N88  1  0.05224600  0.88745200  0.18615400  1.0\n  N  N89  1  0.93098000  0.60204100  0.37034600  1.0\n  N  N90  1  0.63016900  0.94027200  0.97543700  1.0\n  N  N91  1  0.63928800  0.97034200  0.53732900  1.0\n  N  N92  1  0.55841800  0.25699100  0.54709500  1.0\n  N  N93  1  0.42082400  0.92947600  0.64604000  1.0\n  N  N94  1  0.03879500  0.69448300  0.54918200  1.0\n  N  N95  1  0.83707900  0.05138400  0.52020400  1.0\n  N  N96  1  0.04417000  0.16223400  0.25940100  1.0\n  N  N97  1  0.64852300  0.02010800  0.91518200  1.0\n  N  N98  1  0.37748900  0.64655100  0.35478800  1.0\n  N  N99  1  0.31500900  0.47737400  0.49805800  1.0\n", "composition": {"B": 50.0, "N": 50.0}, "description": "", "elements": ["B", "N"], "formula": "BN", "identifiers": {"materials_project_id": "mp-1245231"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 1.6715, "density": 1.6304233197539046, "energy_above_hull": 0.6591998298999986, "formation_energy_per_atom": -0.7537791632250014, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0028522, "volume": 1263.8055390717857}, "record_id": "mp-1245231", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 10.548629036927643, "alpha": 91.22217912142567, "b": 10.800720596607338, "beta": 88.93207630870198, "c": 11.098895228349262, "gamma": 91.07997949375378, "matrix": [[10.547644, -0.102196, 0.101669], [-0.097824, 10.799641, -0.117261], [0.098787, -0.115363, 11.097856]], "pbc": [true, true, true], "volume": 1263.8055390717857}, "properties": {}, "sites": [{"abc": [0.738171, 0.986171, 0.442647], "label": "B", "properties": {"magmom": -0.0}, "species": [{"element": "B", "occu": 1.0}], "xyz": [7.7332214964090005, 10.523789555234, 4.8718423746]}, {"abc": [0.924385, 0.522169, 0.819216], "label": "B", "properties": {"magmom": 0.0}, "species": [{"element": "B", "occu": 1.0}], "xyz": [9.779931129676, 5.450262076461, 9.124292440352]}, {"abc": [0.329552, 0.578466, 0.586252], "label": "B", "properties": {"magmom": 0.0}, "species": [{"element": "B", "occu": 1.0}], "xyz": [3.477323393828, 6.1459144450380006, 6.471813996374]}, {"abc": [0.319536, 0.483773, 0.152461], "label": "B", "properties": {"magmom": 0.0}, "species": [{"element": "B", "occu": 1.0}], "xyz": [3.3380885280389996, 5.174331066094, 1.6677494234470003]}, {"abc": [0.777977, 0.921555, 0.304816], "label": "B", "properties": {"magmom": 0.0}, "species": [{"element": "B", "occu": 1.0}], "xyz": [8.145786098060002, 9.837792536055, 3.353837757254]}, {"abc": [0.561832, 0.341909, 0.438595], "label": "B", "properties": {"magmom": 0.0}, "species": [{"element": "B", "occu": 1.0}], "xyz": [5.935884502057, 3.584479836612, 4.884492458679]}, {"abc": [0.955551, 0.111482, 0.480777], "label": "B", "properties": {"magmom": -0.0}, "species": [{"element": "B", "occu": 1.0}], "xyz": [10.115400674175001, 1.050848210915, 5.4196713379290005]}, {"abc": [0.615007, 0.259676, 0.652214], "label": "B", "properties": {"magmom": -0.0}, "species": [{"element": "B", "occu": 1.0}], "xyz": [6.525902612902, 2.6663149572619997, 7.270254332431]}, {"abc": [0.150952, 0.24296, 0.509912], "label": "B", "properties": {"magmom": -0.0}, "species": [{"element": "B", "occu": 1.0}], "xyz": [1.618793314792, 2.5496291087119998, 5.645787355]}, {"abc": [0.801065, 0.888097, 0.724212], "label": "B", "properties": {"magmom": -0.0}, "species": [{"element": "B", "occu": 1.0}], "xyz": [8.434013970775998, 9.425715865481, 8.01450482464]}, {"abc": [0.316527, 0.233462, 0.837311], "label": "B", "properties": {"magmom": 0.0}, "species": [{"element": "B", "occu": 1.0}], "xyz": [3.3984913674570003, 2.392363284957, 9.297161901197]}, {"abc": [0.505888, 0.927837, 0.537347], "label": "B", "properties": {"magmom": 0.0}, "species": [{"element": "B", "occu": 1.0}], "xyz": [5.298244699273001, 9.906616814508, 5.906033660647]}, {"abc": [0.05914, 0.717507, 0.669959], "label": "B", "properties": {"magmom": 0.0}, "species": [{"element": "B", "occu": 1.0}], "xyz": [0.6197815011250001, 7.665485663429999, 7.356985624237]}, {"abc": [0.330805, 0.268753, 0.0617], "label": "B", "properties": {"magmom": 0.0}, "species": [{"element": "B", "occu": 1.0}], "xyz": [3.469018037848, 2.8615110727929998, 0.6868560832120001]}, {"abc": [0.378321, 0.311111, 0.276561], "label": "B", "properties": {"magmom": 0.0}, "species": [{"element": "B", "occu": 1.0}], "xyz": 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{"cif": "# generated using pymatgen\ndata_BN\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   11.33781958\n_cell_length_b   10.12541027\n_cell_length_c   10.88894963\n_cell_angle_alpha   87.44317983\n_cell_angle_beta   91.23247888\n_cell_angle_gamma   86.59197960\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   BN\n_chemical_formula_sum   'B50 N50'\n_cell_volume   1246.23334775\n_cell_formula_units_Z   50\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  B  B0  1  0.62018000  0.34425200  0.43903600  1.0\n  B  B1  1  0.77878600  0.79874400  0.53982700  1.0\n  B  B2  1  0.40051700  0.29092300  0.70433700  1.0\n  B  B3  1  0.79502500  0.87094300  0.18330200  1.0\n  B  B4  1  0.91512800  0.67014500  0.93212600  1.0\n  B  B5  1  0.55350700  0.19444800  0.24032700  1.0\n  B  B6  1  0.87617900  0.23354600  0.37347800  1.0\n  B  B7  1  0.60944300  0.49239500  0.75147600  1.0\n  B  B8  1  0.96869600  0.94295400  0.62367400  1.0\n  B  B9  1  0.54749700  0.42498500  0.88156600  1.0\n  B  B10  1  0.49469700  0.68909700  0.60770000  1.0\n  B  B11  1  0.81616600  0.87428800  0.96679900  1.0\n  B  B12  1  0.25208900  0.67647100  0.91167100  1.0\n  B  B13  1  0.28151000  0.78467700  0.69254600  1.0\n  B  B14  1  0.77498800  0.33223400  0.75557400  1.0\n  B  B15  1  0.39427000  0.76690400  0.03313200  1.0\n  B  B16  1  0.64710000  0.98203400  0.84137100  1.0\n  B  B17  1  0.95385800  0.93534900  0.17801300  1.0\n  B  B18  1  0.41789100  0.00306600  0.28266400  1.0\n  B  B19  1  0.00769000  0.50252700  0.27066000  1.0\n  B  B20  1  0.59325900  0.88995500  0.44691800  1.0\n  B  B21  1  0.90708800  0.19219200  0.02614400  1.0\n  B  B22  1  0.79291300  0.18521800  0.83207100  1.0\n  B  B23  1  0.57426400  0.12305800  0.73008900  1.0\n  B  B24  1  0.45686900  0.29565400  0.95773500  1.0\n  B  B25  1  0.31269200  0.45217200  0.84041300  1.0\n  B  B26  1  0.74360100  0.46837900  0.35440200  1.0\n  B  B27  1  0.25887100  0.90061300  0.38348900  1.0\n  B  B28  1  0.93122700  0.09274000  0.83483700  1.0\n  B  B29  1  0.08734400  0.04319100  0.03158700  1.0\n  B  B30  1  0.31740100  0.81688800  0.51570300  1.0\n  B  B31  1  0.72074900  0.22812600  0.28740100  1.0\n  B  B32  1  0.89555000  0.36147100  0.18966100  1.0\n  B  B33  1  0.68172100  0.24372100  0.03568800  1.0\n  B  B34  1  0.90023700  0.85816800  0.75834000  1.0\n  B  B35  1  0.20089400  0.98851300  0.17216700  1.0\n  B  B36  1  0.94490700  0.56515600  0.04238500  1.0\n  B  B37  1  0.15818800  0.93000500  0.49717600  1.0\n  B  B38  1  0.06289100  0.36146600  0.45967700  1.0\n  B  B39  1  0.69529900  0.53998700  0.58745200  1.0\n  B  B40  1  0.89648200  0.66268100  0.61272100  1.0\n  B  B41  1  0.54530800  0.89616100  0.66128000  1.0\n  B  B42  1  0.19019800  0.37411000  0.66685200  1.0\n  B  B43  1  0.61490900  0.84402200  0.04520100  1.0\n  B  B44  1  0.68656700  0.69485100  0.23162400  1.0\n  B  B45  1  0.30844800  0.11521500  0.99677400  1.0\n  B  B46  1  0.06128600  0.48308200  0.69515600  1.0\n  B  B47  1  0.02302400  0.12109100  0.48501100  1.0\n  B  B48  1  0.09881200  0.51480000  0.84927300  1.0\n  B  B49  1  0.80359500  0.98116700  0.37188700  1.0\n  N  N50  1  0.49994100  0.81227500  0.03366800  1.0\n  N  N51  1  0.98509100  0.56929400  0.64328500  1.0\n  N  N52  1  0.17931900  0.33743800  0.07914300  1.0\n  N  N53  1  0.71736300  0.58365200  0.28571600  1.0\n  N  N54  1  0.36940600  0.71596800  0.60474200  1.0\n  N  N55  1  0.68830000  0.90141900  0.94676300  1.0\n  N  N56  1  0.81333000  0.35077200  0.30204200  1.0\n  N  N57  1  0.07047900  0.97360400  0.15312400  1.0\n  N  N58  1  0.28874900  0.71534400  0.02902700  1.0\n  N  N59  1  0.03770900  0.99391500  0.52237000  1.0\n  N  N60  1  0.24868300  0.76011700  0.80713900  1.0\n  N  N61  1  0.42794300  0.51107500  0.25171500  1.0\n  N  N62  1  0.86770100  0.90198000  0.08171600  1.0\n  N  N63  1  0.78943600  0.21459800  0.97088600  1.0\n  N  N64  1  0.99774600  0.55653200  0.92308300  1.0\n  N  N65  1  0.13448600  0.34202400  0.56731300  1.0\n  N  N66  1  0.68615500  0.44486300  0.47675100  1.0\n  N  N67  1  0.55722800  0.81481900  0.56806300  1.0\n  N  N68  1  0.93446300  0.25254000  0.13294100  1.0\n  N  N69  1  0.54044000  0.97643700  0.75424000  1.0\n  N  N70  1  0.99218500  0.10371000  0.95051400  1.0\n  N  N71  1  0.50033300  0.93093500  0.36770900  1.0\n  N  N72  1  0.36476400  0.57183300  0.30480100  1.0\n  N  N73  1  0.73128100  0.44766700  0.70849000  1.0\n  N  N74  1  0.68935800  0.10369700  0.78936700  1.0\n  N  N75  1  0.87856400  0.79388800  0.87215500  1.0\n  N  N76  1  0.45818700  0.11561700  0.22581800  1.0\n  N  N77  1  0.89677600  0.81834100  0.62285900  1.0\n  N  N78  1  0.28882600  0.96066700  0.26989200  1.0\n  N  N79  1  0.94664300  0.49834100  0.16214300  1.0\n  N  N80  1  0.99048200  0.24166700  0.43746900  1.0\n  N  N81  1  0.21693200  0.04802900  0.04595700  1.0\n  N  N82  1  0.57320600  0.57864300  0.64726200  1.0\n  N  N83  1  0.38955200  0.18460600  0.95240400  1.0\n  N  N84  1  0.49887600  0.22786000  0.68032100  1.0\n  N  N85  1  0.21570800  0.53620900  0.88027400  1.0\n  N  N86  1  0.58309000  0.31240200  0.96819000  1.0\n  N  N87  1  0.59690200  0.25564000  0.35746100  1.0\n  N  N88  1  0.77598100  0.65769200  0.56950000  1.0\n  N  N89  1  0.23222800  0.88586500  0.59596400  1.0\n  N  N90  1  0.72469500  0.90022600  0.45336000  1.0\n  N  N91  1  0.42194800  0.43359700  0.90752000  1.0\n  N  N92  1  0.68209200  0.81517600  0.16692800  1.0\n  N  N93  1  0.87353200  0.90832100  0.28518900  1.0\n  N  N94  1  0.05169300  0.47244500  0.37987900  1.0\n  N  N95  1  0.22607200  0.35370900  0.16685100  1.0\n  N  N96  1  0.94720700  0.98840800  0.74201500  1.0\n  N  N97  1  0.80417100  0.12702800  0.36511300  1.0\n  N  N98  1  0.29915100  0.36814600  0.73340100  1.0\n  N  N99  1  0.65987400  0.21059800  0.16691300  1.0\n", "composition": {"B": 50.0, "N": 50.0}, "description": "", "elements": ["B", "N"], "formula": "BN", "identifiers": {"materials_project_id": "mp-1245281"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.054400000000000004, "density": 1.6534126825047886, "energy_above_hull": 0.8353099933999992, "formation_energy_per_atom": -0.5776689997250014, "is_stable": false, "ordering": "FiM", "theoretical": true, "total_magnetization": 0.0001884, "volume": 1246.2333477539573}, "record_id": "mp-1245281", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 11.337819577149787, "alpha": 87.44317983119451, "b": 10.12541027493706, "beta": 91.23247888415766, "c": 10.888949626600217, "gamma": 86.59197959964615, "matrix": [[11.332695, 0.317624, -0.12366], [0.321362, 10.117214, 0.250281], [-0.121718, 0.220717, 10.886032]], "pbc": [true, true, true], "volume": 1246.2333477539573}, "properties": {}, "sites": [{"abc": [0.62018, 0.344252, 0.439036], "label": "B", "properties": {"magmom": 0.001}, "species": [{"element": "B", "occu": 1.0}], "xyz": [7.085501712475999, 3.77675791506, 4.788828221164]}, {"abc": [0.778786, 0.798744, 0.539827], "label": "B", "properties": {"magmom": -0.001}, "species": [{"element": "B", "occu": 1.0}], "xyz": [9.016723514811998, 8.447574099639, 5.980179766768]}, {"abc": [0.400517, 0.290923, 0.704337], "label": "B", "properties": {"magmom": -0.0}, "species": [{"element": "B", "occu": 1.0}], "xyz": [4.546698109475, 3.226003209759, 7.690719687927]}, {"abc": [0.795025, 0.870943, 0.183302], "label": "B", "properties": {"magmom": 0.0}, "species": [{"element": "B", "occu": 1.0}], "xyz": [9.267352673905, 9.104493600936001, 2.1150991311469998]}, {"abc": [0.915128, 0.670145, 0.932126], "label": "B", "properties": {"magmom": 0.001}, "species": [{"element": "B", "occu": 1.0}], "xyz": [10.472769134982, 7.276403046244001, 10.201713296297]}, {"abc": [0.553507, 0.194448, 0.240327], "label": "B", "properties": {"magmom": -0.011}, "species": [{"element": "B", "occu": 1.0}], "xyz": [6.305962087755, 2.1961233896990002, 2.596427376732]}, {"abc": [0.876179, 0.233546, 0.373478], "label": "B", "properties": {"magmom": -0.0}, "species": [{"element": "B", "occu": 1.0}], "xyz": [9.959063186853001, 2.723563283266, 4.015797290582]}, {"abc": [0.609443, 0.492395, 0.751476], "label": "B", "properties": {"magmom": 0.0}, "species": [{"element": "B", "occu": 1.0}], "xyz": [6.973400525106999, 5.341102839254001, 8.228465174846999]}, {"abc": [0.968696, 0.942954, 0.623674], "label": "B", "properties": {"magmom": -0.0}, "species": [{"element": "B", "occu": 1.0}], "xyz": [11.205053547135998, 9.985403962718001, 6.905549644282]}, {"abc": [0.547497, 0.424985, 0.881566], "label": "B", "properties": {"magmom": -0.0}, "species": [{"element": "B", "occu": 1.0}], "xyz": [6.233888093597001, 4.66813898174, 9.635417877877]}, {"abc": [0.494697, 0.689097, 0.6077], "label": "B", "properties": {"magmom": 0.001}, "species": [{"element": "B", "occu": 1.0}], "xyz": [5.753731779929, 7.262999176586, 6.7267353016369995]}, {"abc": [0.816166, 0.874288, 0.966799], "label": "B", "properties": {"magmom": 0.001}, "species": [{"element": "B", "occu": 1.0}], "xyz": [9.412646446943999, 9.317981678098999, 10.642495438936]}, {"abc": [0.252089, 0.676471, 0.911671], "label": "B", "properties": {"magmom": -0.013}, "species": [{"element": "B", "occu": 1.0}], "xyz": [2.963273052579, 7.125292676437001, 10.062614192083]}, {"abc": [0.28151, 0.784677, 0.692546], "label": "B", "properties": {"magmom": 0.008}, "species": [{"element": "B", "occu": 1.0}], "xyz": [3.3581370254959997, 8.1810161376, 7.700656135109]}, {"abc": [0.774988, 0.332234, 0.755574], "label": "B", "properties": {"magmom": 0.007}, "species": 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{"abc": [0.317401, 0.816888, 0.515703], "label": "B", "properties": {"magmom": -0.016}, "species": [{"element": "B", "occu": 1.0}], "xyz": [3.7967551493969998, 8.479269304307, 5.779161098364001]}, {"abc": [0.720749, 0.228126, 0.287401], "label": "B", "properties": {"magmom": 0.0}, "species": [{"element": "B", "occu": 1.0}], "xyz": [8.206357741249, 2.600361027857, 3.0966242648980002]}, {"abc": [0.89555, 0.361471, 0.189661], "label": "B", "properties": {"magmom": -0.0}, "species": [{"element": "B", "occu": 1.0}], "xyz": [10.242072893153999, 3.983389041931, 2.044381325503]}, {"abc": [0.681721, 0.243721, 0.035688], "label": "B", "properties": {"magmom": -0.001}, "species": [{"element": "B", "occu": 1.0}], "xyz": [7.799714964113, 2.690185412494, 0.36519782675699997]}, {"abc": [0.900237, 0.858168, 0.75834], "label": "B", "properties": {"magmom": 0.001}, "species": [{"element": "B", "occu": 1.0}], "xyz": [10.385590305410998, 9.135584710620002, 8.358773344668]}, {"abc": [0.200894, 0.988513, 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{"cif": "# generated using pymatgen\ndata_BN\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   10.60492501\n_cell_length_b   10.05024163\n_cell_length_c   10.59016908\n_cell_angle_alpha   91.56163350\n_cell_angle_beta   86.51291682\n_cell_angle_gamma   89.18909351\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   BN\n_chemical_formula_sum   'B50 N50'\n_cell_volume   1126.07240005\n_cell_formula_units_Z   50\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  B  B0  1  0.45194600  0.88582200  0.50864300  1.0\n  B  B1  1  0.01561500  0.98749900  0.15823600  1.0\n  B  B2  1  0.61450100  0.05583800  0.08901500  1.0\n  B  B3  1  0.17134700  0.02040600  0.13315200  1.0\n  B  B4  1  0.01025500  0.03127800  0.81961000  1.0\n  B  B5  1  0.66154500  0.10741100  0.31869800  1.0\n  B  B6  1  0.38634200  0.42304800  0.36906400  1.0\n  B  B7  1  0.52542300  0.33623900  0.62627300  1.0\n  B  B8  1  0.84542400  0.60761000  0.06362800  1.0\n  B  B9  1  0.47488100  0.67516500  0.63865100  1.0\n  B  B10  1  0.66126000  0.70138200  0.74751900  1.0\n  B  B11  1  0.02321900  0.90583900  0.46831500  1.0\n  B  B12  1  0.42185300  0.87280600  0.84004800  1.0\n  B  B13  1  0.52655200  0.90955500  0.93071000  1.0\n  B  B14  1  0.54234100  0.10241300  0.54001200  1.0\n  B  B15  1  0.65739600  0.94491700  0.66809200  1.0\n  B  B16  1  0.83582100  0.04981400  0.76640700  1.0\n  B  B17  1  0.34998600  0.06166200  0.13565000  1.0\n  B  B18  1  0.20335700  0.72557300  0.40436100  1.0\n  B  B19  1  0.09686500  0.51565900  0.32404700  1.0\n  B  B20  1  0.81659800  0.77066700  0.55008400  1.0\n  B  B21  1  0.93274300  0.28904100  0.79047600  1.0\n  B  B22  1  0.57104800  0.41781600  0.82746300  1.0\n  B  B23  1  0.16543900  0.86547900  0.86617200  1.0\n  B  B24  1  0.41372500  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1.0\n  B  B43  1  0.89488900  0.84189900  0.10764200  1.0\n  B  B44  1  0.69680100  0.78146900  0.99246700  1.0\n  B  B45  1  0.65992500  0.15813300  0.84788000  1.0\n  B  B46  1  0.04312700  0.37150200  0.11231500  1.0\n  B  B47  1  0.76573500  0.42630000  0.23860200  1.0\n  B  B48  1  0.34077500  0.66554000  0.45918900  1.0\n  B  B49  1  0.45762800  0.21392400  0.22688000  1.0\n  N  N50  1  0.90117800  0.97885600  0.06849600  1.0\n  N  N51  1  0.02630700  0.33693200  0.99431800  1.0\n  N  N52  1  0.73118400  0.72918800  0.44137400  1.0\n  N  N53  1  0.73967600  0.35753500  0.33618300  1.0\n  N  N54  1  0.36181200  0.52772700  0.43964200  1.0\n  N  N55  1  0.93904100  0.09467400  0.24956100  1.0\n  N  N56  1  0.05855500  0.41550000  0.23274000  1.0\n  N  N57  1  0.61691500  0.90737900  0.01368900  1.0\n  N  N58  1  0.70192500  0.05639300  0.74832700  1.0\n  N  N59  1  0.70245500  0.06733000  0.20072700  1.0\n  N  N60  1  0.74316700  0.80911400  0.67983500  1.0\n  N  N61  1  0.19236100 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{"cif": "# generated using pymatgen\ndata_BN\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   10.25369098\n_cell_length_b   10.78007600\n_cell_length_c   11.32404897\n_cell_angle_alpha   92.21547034\n_cell_angle_beta   86.42214410\n_cell_angle_gamma   88.74883989\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   BN\n_chemical_formula_sum   'B50 N50'\n_cell_volume   1247.96767660\n_cell_formula_units_Z   50\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  B  B0  1  0.73430000  0.01298100  0.44293200  1.0\n  B  B1  1  0.96958100  0.46288400  0.93361700  1.0\n  B  B2  1  0.34095400  0.59753700  0.58576700  1.0\n  B  B3  1  0.32630300  0.50646200  0.14971200  1.0\n  B  B4  1  0.79339100  0.95168500  0.29769000  1.0\n  B  B5  1  0.63624200  0.30501100  0.37207900  1.0\n  B  B6  1  0.87539100  0.19735100  0.54355500  1.0\n  B  B7  1  0.61404100  0.39436900  0.67909800  1.0\n  B  B8  1  0.07201600  0.29055300  0.63469800  1.0\n  B  B9  1  0.69015800  0.04283200  0.75985400  1.0\n  B  B10  1  0.29853500  0.25556600  0.83590300  1.0\n  B  B11  1  0.47342300  0.95887800  0.52826700  1.0\n  B  B12  1  0.00599400  0.77015100  0.76795100  1.0\n  B  B13  1  0.33776800  0.29237400  0.05468400  1.0\n  B  B14  1  0.31985400  0.32518300  0.27614800  1.0\n  B  B15  1  0.06332600  0.44051600  0.69935200  1.0\n  B  B16  1  0.19821800  0.06300800  0.52250400  1.0\n  B  B17  1  0.36027700  0.86335100  0.88002500  1.0\n  B  B18  1  0.35165500  0.72180400  0.23241800  1.0\n  B  B19  1  0.30239700  0.47047800  0.93107900  1.0\n  B  B20  1  0.31992900  0.65011500  0.79875200  1.0\n  B  B21  1  0.99262700  0.74302600  0.22754700  1.0\n  B  B22  1  0.34273100  0.54403100  0.36963200  1.0\n  B  B23  1  0.27843100  0.13040400  0.39802000  1.0\n  B  B24  1  0.37005600  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