raw/materials_project/materials_project-part-129.jsonl

{"cif": "# generated using pymatgen\ndata_Zr2N\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   5.41300273\n_cell_length_b   5.41300273\n_cell_length_c   3.30778919\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   Zr2N\n_chemical_formula_sum   'Zr4 N2'\n_cell_volume   96.92020316\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  Zr  Zr0  1  0.29612546  0.29612546  0.00000000  1.0\n  Zr  Zr1  1  0.70387354  0.70387354  0.00000000  1.0\n  Zr  Zr2  1  0.79612546  0.20387554  0.50000100  1.0\n  Zr  Zr3  1  0.20387554  0.79612546  0.50000100  1.0\n  N  N4  1  -0.00000000  -0.00000000  -0.00000000  1.0\n  N  N5  1  0.50000000  0.50000000  0.50000100  1.0\n", "composition": {"N": 2.0, "Zr": 4.0}, "description": "", "elements": ["N", "Zr"], "formula": "Zr2N", "identifiers": {"materials_project_id": "mp-1014265"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 6.731737944915471, "energy_above_hull": 0.0, "formation_energy_per_atom": -1.4107297929166691, "is_stable": true, "ordering": "Unknown", "theoretical": true, "total_magnetization": 3.3e-06, "volume": 96.9202031607171}, "record_id": "mp-1014265", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.41300273, "alpha": 90.0, "b": 5.41300273, "beta": 90.0, "c": 3.30778919, "gamma": 90.0, "matrix": [[5.41300273, 0.0, 0.0], [0.0, 5.41300273, 0.0], [0.0, 0.0, 3.30778919]], "pbc": [true, true, true], "volume": 96.9202031607171}, "properties": {}, "sites": [{"abc": [0.29612546, 0.29612546, 0.0], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [1.6029279234025058, 1.6029279234025058, 0.0]}, {"abc": [0.70387354, 0.70387354, 0.0], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [3.8100693935947643, 3.8100693935947643, 0.0]}, {"abc": [0.79612546, 0.20387554, 0.500001], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [4.309429288402505, 1.103578854600224, 1.65389790278919]}, {"abc": [0.20387554, 0.79612546, 0.500001], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [1.103578854600224, 4.309429288402505, 1.65389790278919]}, {"abc": [-0.0, -0.0, -0.0], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.5, 0.5, 0.500001], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [2.706501365, 2.706501365, 1.65389790278919]}], "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_Zr3N\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   4.12352600\n_cell_length_b   4.12352600\n_cell_length_c   4.12352600\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   Zr3N\n_chemical_formula_sum   'Zr3 N1'\n_cell_volume   70.11423691\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  Zr  Zr0  1  0.00000000  0.50000000  0.50000000  1.0\n  Zr  Zr1  1  0.50000000  0.00000000  0.50000000  1.0\n  Zr  Zr2  1  0.50000000  0.50000000  0.00000000  1.0\n  N  N3  1  0.00000000  0.00000000  0.00000000  1.0\n", "composition": {"N": 1.0, "Zr": 3.0}, "description": "", "elements": ["N", "Zr"], "formula": "Zr3N", "identifiers": {"materials_project_id": "mp-1188007"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 6.813191466746335, "energy_above_hull": 1.5590948650000023, "formation_energy_per_atom": 0.501047520312504, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0037921, "volume": 70.11423691491298}, "record_id": "mp-1188007", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.123526, "alpha": 90.0, "b": 4.123526, "beta": 90.0, "c": 4.123526, "gamma": 90.0, "matrix": [[4.123526, 0.0, 0.0], [0.0, 4.123526, 0.0], [0.0, 0.0, 4.123526]], "pbc": [true, true, true], "volume": 70.11423691491298}, "properties": {}, "sites": [{"abc": [0.0, 0.5, 0.5], "label": "Zr", "properties": {"magmom": -0.0}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [0.0, 2.061763, 2.061763]}, {"abc": [0.5, 0.0, 0.5], "label": "Zr", "properties": {"magmom": -0.0}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [2.061763, 0.0, 2.061763]}, {"abc": [0.5, 0.5, 0.0], "label": "Zr", "properties": {"magmom": -0.0}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [2.061763, 2.061763, 0.0]}, {"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]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Cubic", "hall": "-P 4 2 3", "number": 221, "point_group": "m-3m", "symbol": "Pm-3m", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_Zr3N\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   5.57078200\n_cell_length_b   5.57078200\n_cell_length_c   5.57078200\n_cell_angle_alpha   139.18004749\n_cell_angle_beta   139.18004749\n_cell_angle_gamma   59.10042220\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Zr3N\n_chemical_formula_sum   'Zr3 N1'\n_cell_volume   73.16129441\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  Zr  Zr0  1  0.75000100  0.25000000  0.50000100  1.0\n  Zr  Zr1  1  0.25000000  0.75000100  0.50000100  1.0\n  Zr  Zr2  1  0.50000000  0.50000000  0.00000000  1.0\n  N  N3  1  0.00000000  0.00000000  0.00000000  1.0\n", "composition": {"N": 1.0, "Zr": 3.0}, "description": "", "elements": ["N", "Zr"], "formula": "Zr3N", "identifiers": {"materials_project_id": "mp-1188048"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 6.5294323245460735, "energy_above_hull": 1.5502463675000016, "formation_energy_per_atom": 0.4921990228125033, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.4043404, "volume": 73.16129441303701}, "record_id": "mp-1188048", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.5707820043781995, "alpha": 139.18004749485897, "b": 5.5707820043781995, "beta": 139.18004749485897, "c": 5.5707820043781995, "gamma": 59.10042219882314, "matrix": [[-1.942728, 1.942728, 4.846156], [1.942728, -1.942728, 4.846156], [1.942728, 1.942728, -4.846156]], "pbc": [true, true, true], "volume": 73.16129441303701}, "properties": {}, "sites": [{"abc": [0.750001, 0.25, 0.500001], "label": "Zr", "properties": {"magmom": 0.102}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [-1.1102230246251565e-16, 1.9427318854560003, 2.423078]}, {"abc": [0.25, 0.750001, 0.500001], "label": "Zr", "properties": {"magmom": 0.102}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [1.9427318854560003, -1.1102230246251565e-16, 2.423078]}, {"abc": [0.5, 0.5, 0.0], "label": "Zr", "properties": {"magmom": 0.09}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [0.0, 0.0, 4.846156]}, {"abc": [0.0, 0.0, 0.0], "label": "N", "properties": {"magmom": -0.005}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}], "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_Zr3N2\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   5.65025123\n_cell_length_b   5.65024533\n_cell_length_c   6.16917585\n_cell_angle_alpha   117.25579082\n_cell_angle_beta   62.74411065\n_cell_angle_gamma   119.99476713\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Zr3N2\n_chemical_formula_sum   'Zr6 N4'\n_cell_volume   144.77230352\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  Zr  Zr0  1  0.57518121  0.74994698  0.24995465  1.0\n  Zr  Zr1  1  0.92478402  0.42478502  0.25000000  1.0\n  Zr  Zr2  1  0.24994698  0.07518021  0.25004435  1.0\n  Zr  Zr3  1  0.75005402  0.92482279  0.74995565  1.0\n  Zr  Zr4  1  0.07521598  0.57521698  0.75000000  1.0\n  Zr  Zr5  1  0.42481979  0.25005502  0.75004635  1.0\n  N  N6  1  0.66144554  0.33854011  0.01561537  1.0\n  N  N7  1  0.83853911  0.16144354  0.48438463  1.0\n  N  N8  1  0.16146089  0.83855846  0.51561637  1.0\n  N  N9  1  0.33855746  0.66146189  0.98438463  1.0\n", "composition": {"N": 4.0, "Zr": 6.0}, "description": "", "elements": ["N", "Zr"], "formula": "Zr3N2", "identifiers": {"materials_project_id": "mp-866083"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 6.920666191342284, "energy_above_hull": 0.02126967899999954, "formation_energy_per_atom": -1.6153707755000029, "is_stable": false, "ordering": "Unknown", "theoretical": true, "total_magnetization": 3e-07, "volume": 144.77230352461052}, "record_id": "mp-866083", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.6502512285988145, "alpha": 117.25579081667249, "b": 5.650245326221005, "beta": 62.74411065118698, "c": 6.169175845260382, "gamma": 119.9947671349478, "matrix": [[-5.65025122, -0.00025909, 0.00017333], [2.82490013, -4.89338446, -0.00016923], [-2.8251826, 1.63111272, 5.23608109]], "pbc": [true, true, true], "volume": 144.77230352461055}, "properties": {}, "sites": [{"abc": [0.57518121, 0.74994698, 0.24995465], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [-1.837560540197559, -3.262223712417482, 1.3087555988542725]}, {"abc": [0.92478402, 0.42478502, 0.25], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [-4.7315824290214525, -1.671097838000531, 1.309108678945252]}, {"abc": [0.24994698, 0.07518021, 0.25004435], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [-1.9063075905261986, 0.03990008977254722, 1.3092830932594466]}, {"abc": [0.75005402, 0.92482279, 0.74995565], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [-3.744223275024632, -3.3024456001850173, 3.926802096406193]}, {"abc": [0.07521598, 0.57521698, 0.75], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [-0.9189456111782883, -1.591442778768389, 3.926976510716288]}, {"abc": [0.42481979, 0.25005502, 0.75004635], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [-3.812975975436001, -0.0003152734978084659, 3.9273348270616877]}, {"abc": [0.66144554, 0.33854011, 0.01561537], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [-2.825107740215907, -1.631307858651143, 0.0818207007829862]}, {"abc": [0.83853911, 0.16144354, 0.48438463], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [-5.650369780544993, -0.00013663553590470556, 2.5363952243233086]}, {"abc": [0.16146089, 0.83855846, 0.51561637], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [-0.0001610848373481133, -3.2624023501202957, 2.6996952014193214]}, {"abc": [0.33855746, 0.66146189, 0.98438463], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [-2.825437250737494, -1.6312327588950475, 5.154264489398544]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Trigonal", "hall": "-R 3 2\"c", "number": 167, "point_group": "-3m", "symbol": "R-3c", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_Zr3N4\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   3.28362182\n_cell_length_b   9.80181193\n_cell_length_c   10.82413400\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   Zr3N4\n_chemical_formula_sum   'Zr12 N16'\n_cell_volume   348.37955361\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  Zr  Zr0  1  0.25000000  0.23089116  0.14732594  1.0\n  Zr  Zr1  1  0.75000000  0.76910884  0.85267406  1.0\n  Zr  Zr2  1  0.25000000  0.73089116  0.35267406  1.0\n  Zr  Zr3  1  0.75000000  0.26910884  0.64732594  1.0\n  Zr  Zr4  1  0.25000000  0.10670560  0.40637059  1.0\n  Zr  Zr5  1  0.75000000  0.89329440  0.59362941  1.0\n  Zr  Zr6  1  0.25000000  0.60670560  0.09362941  1.0\n  Zr  Zr7  1  0.75000000  0.39329440  0.90637059  1.0\n  Zr  Zr8  1  0.25000000  0.06901764  0.87530238  1.0\n  Zr  Zr9  1  0.75000000  0.93098236  0.12469762  1.0\n  Zr  Zr10  1  0.25000000  0.56901764  0.62469762  1.0\n  Zr  Zr11  1  0.75000000  0.43098236  0.37530238  1.0\n  N  N12  1  0.25000000  0.89696789  0.47218418  1.0\n  N  N13  1  0.75000000  0.10303211  0.52781582  1.0\n  N  N14  1  0.25000000  0.39696789  0.02781582  1.0\n  N  N15  1  0.75000000  0.60303211  0.97218418  1.0\n  N  N16  1  0.25000000  0.50545562  0.27436158  1.0\n  N  N17  1  0.75000000  0.49454438  0.72563842  1.0\n  N  N18  1  0.25000000  0.00545562  0.22563842  1.0\n  N  N19  1  0.75000000  0.99454438  0.77436158  1.0\n  N  N20  1  0.25000000  0.35707694  0.51857753  1.0\n  N  N21  1  0.75000000  0.64292306  0.48142247  1.0\n  N  N22  1  0.25000000  0.85707694  0.98142247  1.0\n  N  N23  1  0.75000000  0.14292306  0.01857753  1.0\n  N  N24  1  0.75000000  0.23713614  0.28523085  1.0\n  N  N25  1  0.25000000  0.76286386  0.71476915  1.0\n  N  N26  1  0.75000000  0.73713614  0.21476915  1.0\n  N  N27  1  0.25000000  0.26286386  0.78523085  1.0\n", "composition": {"N": 16.0, "Zr": 12.0}, "description": "", "elements": ["N", "Zr"], "formula": "Zr3N4", "identifiers": {"materials_project_id": "mp-277"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.9704999999999995, "density": 6.285991617006213, "energy_above_hull": 0.0, "formation_energy_per_atom": -1.8523831939285722, "is_stable": true, "ordering": "Unknown", "theoretical": false, "total_magnetization": 0.0, "volume": 348.3795536060767}, "record_id": "mp-277", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.28362182, "alpha": 90.0, "b": 9.80181193, "beta": 90.0, "c": 10.824134, "gamma": 90.0, "matrix": [[3.28362182, 0.0, 0.0], [0.0, 9.80181193, 0.0], [0.0, 0.0, 10.824134]], "pbc": [true, true, true], "volume": 348.3795536060767}, "properties": {}, "sites": [{"abc": [0.25, 0.23089116, 0.14732594], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [0.820905455, 2.263151726619539, 1.59467571623596]}, {"abc": [0.75, 0.76910884, 0.85267406], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [2.462716365, 7.538660203380461, 9.22945828376404]}, {"abc": [0.25, 0.73089116, 0.35267406], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [0.820905455, 7.164057691619538, 3.8173912837640405]}, {"abc": [0.75, 0.26910884, 0.64732594], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [2.462716365, 2.6377542383804613, 7.00674271623596]}, {"abc": [0.25, 0.1067056, 0.40637059], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [0.820905455, 1.0459082230778078, 4.39860971981906]}, {"abc": [0.75, 0.8932944, 0.59362941], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [2.462716365, 8.755903706922192, 6.425524280180941]}, {"abc": [0.25, 0.6067056, 0.09362941], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [0.820905455, 5.946814188077807, 1.01345728018094]}, {"abc": [0.75, 0.3932944, 0.90637059], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [2.462716365, 3.8549977419221917, 9.81067671981906]}, {"abc": [0.25, 0.06901764, 0.87530238], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [0.820905455, 0.6764979271324452, 9.474390251638921]}, {"abc": [0.75, 0.93098236, 0.12469762], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [2.462716365, 9.125314002867555, 1.3497437483610801]}, {"abc": [0.25, 0.56901764, 0.62469762], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [0.820905455, 5.577403892132445, 6.76181074836108]}, {"abc": [0.75, 0.43098236, 0.37530238], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [2.462716365, 4.224408037867555, 4.0623232516389205]}, {"abc": [0.25, 0.89696789, 0.47218418], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.820905455, 8.791910565028926, 5.11098483700012]}, {"abc": [0.75, 0.10303211, 0.52781582], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [2.462716365, 1.0099013649710722, 5.713149162999881]}, {"abc": [0.25, 0.39696789, 0.02781582], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.820905455, 3.8910046000289276, 0.30108216299988005]}, {"abc": [0.75, 0.60303211, 0.97218418], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [2.462716365, 5.910807329971072, 10.52305183700012]}, {"abc": [0.25, 0.50545562, 0.27436158], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.820905455, 4.954380926201546, 2.96972650637172]}, {"abc": [0.75, 0.49454438, 0.72563842], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [2.462716365, 4.847431003798453, 7.854407493628281]}, {"abc": [0.25, 0.00545562, 0.22563842], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.820905455, 0.05347496120154659, 2.44234049362828]}, {"abc": [0.75, 0.99454438, 0.77436158], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [2.462716365, 9.748336968798453, 8.38179350637172]}, {"abc": [0.25, 0.35707694, 0.51857753], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.820905455, 3.500001010419894, 5.61315267410902]}, {"abc": [0.75, 0.64292306, 0.48142247], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [2.462716365, 6.301810919580105, 5.21098132589098]}, {"abc": [0.25, 0.85707694, 0.98142247], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.820905455, 8.400906975419893, 10.62304832589098]}, {"abc": [0.75, 0.14292306, 0.01857753], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [2.462716365, 1.4009049545801056, 0.20108567410902]}, {"abc": [0.75, 0.23713614, 0.28523085], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [2.462716365, 2.32436384608615, 3.0873769413339]}, {"abc": [0.25, 0.76286386, 0.71476915], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.820905455, 7.477448083913849, 7.7367570586661]}, {"abc": [0.75, 0.73713614, 0.21476915], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [2.462716365, 7.22526981108615, 2.3246900586661]}, {"abc": [0.25, 0.26286386, 0.78523085], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.820905455, 2.5765421189138498, 8.499443941333901]}], "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_Zr3N4\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   5.86747035\n_cell_length_b   5.86747032\n_cell_length_c   5.86747062\n_cell_angle_alpha   109.47122168\n_cell_angle_beta   109.47122155\n_cell_angle_gamma   109.47122486\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Zr3N4\n_chemical_formula_sum   'Zr6 N8'\n_cell_volume   155.50014740\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  Zr  Zr0  1  0.75000000  0.87500000  0.12500000  1.0\n  Zr  Zr1  1  0.62500000  0.37500000  0.25000000  1.0\n  Zr  Zr2  1  0.87500000  0.12500000  0.75000000  1.0\n  Zr  Zr3  1  0.12500000  0.75000000  0.87500000  1.0\n  Zr  Zr4  1  0.37500000  0.25000000  0.62500000  1.0\n  Zr  Zr5  1  0.25000000  0.62500000  0.37500000  1.0\n  N  N6  1  0.63032569  0.63032569  0.63032569  1.0\n  N  N7  1  0.36967431  0.50000000  -0.00000000  1.0\n  N  N8  1  0.50000000  -0.00000000  0.36967431  1.0\n  N  N9  1  -0.00000000  0.36967431  0.50000000  1.0\n  N  N10  1  0.50000000  -0.00000000  0.86967431  1.0\n  N  N11  1  -0.00000000  0.86967431  0.50000000  1.0\n  N  N12  1  0.13032569  0.13032569  0.13032569  1.0\n  N  N13  1  0.86967431  0.50000000  -0.00000000  1.0\n", "composition": {"N": 8.0, "Zr": 6.0}, "description": "", "elements": ["N", "Zr"], "formula": "Zr3N4", "identifiers": {"materials_project_id": "mp-11661"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.6862000000000004, "density": 7.04150764506311, "energy_above_hull": 0.06071053321428721, "formation_energy_per_atom": -1.7916726607142854, "is_stable": false, "ordering": "Unknown", "theoretical": false, "total_magnetization": 0.0, "volume": 155.50014740376932}, "record_id": "mp-11661", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.867470354360616, "alpha": 109.47122167663323, "b": 5.8674703181436, "beta": 109.47122155159599, "c": 5.86747062, "gamma": 109.47122485830907, "matrix": [[5.53190407, -1e-08, -1.95582354], [-2.76595254, 4.79076912, -1.95582354], [-0.0, -0.0, 5.86747062]], "pbc": [true, true, true], "volume": 155.50014740376932}, "properties": {}, "sites": [{"abc": [0.75, 0.875, 0.125], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [1.7287195800000008, 4.1919229725000005, -2.444779425]}, {"abc": [0.625, 0.375, 0.25], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [2.4202078412500003, 1.79653841375, -0.488955885]}, {"abc": [0.875, 0.125, 0.75], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [4.49467199375, 0.5988461312500001, 2.444779425]}, {"abc": [0.125, 0.75, 0.875], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [-1.3829763962499997, 3.59307683875, 3.422691195]}, {"abc": [0.375, 0.25, 0.625], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [1.3829758912500003, 1.19769227625, 2.4447794249999997]}, {"abc": [0.25, 0.625, 0.375], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [-0.3457443199999999, 2.9942306975, 0.488955885]}, {"abc": [0.63032569, 0.63032569, 0.63032569], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [1.7434503066538065, 3.019744844891436, 1.2328058223687428]}, {"abc": [0.36967431, 0.5, -0.0], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.6620265500634419, 2.395384556303257, -1.7009294876312573]}, {"abc": [0.5, -0.0, 0.36967431], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [2.765952035, -5e-09, 1.1911413828937722]}, {"abc": [-0.0, 0.36967431, 0.5], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [-1.0225015967172473, 1.7710242688053073, 2.2107175923687423]}, {"abc": [0.5, -0.0, 0.86967431], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [2.765952035, -5e-09, 4.124876692893771]}, {"abc": [-0.0, 0.86967431, 0.5], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [-2.405477866717247, 4.166408828805307, 1.2328058223687426]}, {"abc": [0.13032569, 0.13032569, 0.13032569], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.3604745416538057, 0.6243602898914359, 0.25489405236874263]}, {"abc": [0.86967431, 0.5, -0.0], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [3.427978585063442, 2.3953845513032572, -2.678841257631257]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Cubic", "hall": "I -4bd 2c 3", "number": 220, "point_group": "-43m", "symbol": "I-43d", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_Zr3N4\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   3.43544386\n_cell_length_b   8.68034092\n_cell_length_c   3.43544395\n_cell_angle_alpha   89.99999086\n_cell_angle_beta   60.00000361\n_cell_angle_gamma   101.41339354\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Zr3N4\n_chemical_formula_sum   'Zr3 N4'\n_cell_volume   86.37513282\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  Zr  Zr0  1  0.44390578  0.66585867  0.77804711  1.0\n  Zr  Zr1  1  0.55609422  0.33414133  0.22195289  1.0\n  Zr  Zr2  1  -0.00000000  -0.00000000  0.00000000  1.0\n  N  N3  1  0.24356216  0.86534374  0.37821942  1.0\n  N  N4  1  0.73588031  0.60381996  0.13206035  1.0\n  N  N5  1  0.26411969  0.39618004  0.86793965  1.0\n  N  N6  1  0.75643784  0.13465626  0.62178058  1.0\n", "composition": {"N": 4.0, "Zr": 3.0}, "description": "", "elements": ["N", "Zr"], "formula": "Zr3N4", "identifiers": {"materials_project_id": "mp-754353"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.9710999999999999, "density": 6.338372173455606, "energy_above_hull": 0.051992941071429044, "formation_energy_per_atom": -1.8003902528571436, "is_stable": false, "ordering": "Unknown", "theoretical": true, "total_magnetization": 0.0, "volume": 86.37513282492573}, "record_id": "mp-754353", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.435443859483905, "alpha": 89.99999085963327, "b": 8.68034091753046, "beta": 60.00000360684561, "c": 3.4354439475683316, "gamma": 101.41339353773198, "matrix": [[-0.70810974, 3.36167445, -0.0], [-7.97181634, -3.43461539, -0.04335676], [-0.70810975, 1.60625826, 2.95309839]], "pbc": [true, true, true], "volume": 86.37513282492571}, "properties": {}, "sites": [{"abc": [0.44390578, 0.66585867, 0.77804711], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [-6.1733797766472875, 0.45504288039301843, 2.268780193336044]}, {"abc": [0.55609422, 0.33414133, 0.22195289], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [-3.2146560533527127, 1.0782744396069817, 0.6409614366639563]}, {"abc": [-0.0, -0.0, 0.0], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.24356216, 0.86534374, 0.37821942], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [-7.338650962981495, -1.5458281693179372, 1.0794006594160515]}, {"abc": [0.73588031, 0.60381996, 0.13206035], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [-5.428139059954779, 0.6120237369858859, 0.3638075298789069]}, {"abc": [0.26411969, 0.39618004, 0.86793965], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [-3.959896770045222, 0.9212935830141138, 2.545934100121093]}, {"abc": [0.75643784, 0.13465626, 0.62178058], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [-2.0493848670185053, 3.0791454893179377, 1.8303409705839486]}], "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_Zr3N4\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   6.46496179\n_cell_length_b   6.46496179\n_cell_length_c   6.46496179\n_cell_angle_alpha   60.00000000\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   120.00000000\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Zr3N4\n_chemical_formula_sum   'Zr6 N8'\n_cell_volume   191.06576999\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  Zr  Zr0  1  0.50000000  -0.00000000  0.00000000  1.0\n  Zr  Zr1  1  0.50000000  -0.00000000  0.50000000  1.0\n  Zr  Zr2  1  0.12500000  0.25000000  0.12500000  1.0\n  Zr  Zr3  1  0.50000000  0.50000000  0.50000000  1.0\n  Zr  Zr4  1  0.87500000  0.75000000  0.87500000  1.0\n  Zr  Zr5  1  0.00000000  0.50000000  0.50000000  1.0\n  N  N6  1  0.74210329  0.48420659  0.27369112  1.0\n  N  N7  1  0.74210329  0.01579341  0.74210329  1.0\n  N  N8  1  0.74210329  0.48420659  0.74210329  1.0\n  N  N9  1  0.27369112  0.01579341  0.74210329  1.0\n  N  N10  1  0.25789671  0.51579341  0.25789671  1.0\n  N  N11  1  0.72630888  0.98420659  0.25789671  1.0\n  N  N12  1  0.25789671  0.51579341  0.72630888  1.0\n  N  N13  1  0.25789671  0.98420659  0.25789671  1.0\n", "composition": {"N": 8.0, "Zr": 6.0}, "description": "", "elements": ["N", "Zr"], "formula": "Zr3N4", "identifiers": {"materials_project_id": "mp-754381"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.5628999999999995, "density": 5.730777819559401, "energy_above_hull": 0.0425602746428595, "formation_energy_per_atom": -1.8098229192857136, "is_stable": false, "ordering": "Unknown", "theoretical": true, "total_magnetization": 0.0, "volume": 191.06576999285338}, "record_id": "mp-754381", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 6.46496178742483, "alpha": 59.99999999999999, "b": 6.46496178742483, "beta": 90.0, "c": 6.46496178742483, "gamma": 120.00000000000001, "matrix": [[-4.57141832, 4.57141832, 0.0], [4.57141832, -0.0, 4.57141832], [4.57141832, 4.57141832, 0.0]], "pbc": [true, true, true], "volume": 191.06576999285338}, "properties": {}, "sites": [{"abc": [0.5, -0.0, 0.0], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [-2.28570916, 2.28570916, 0.0]}, {"abc": [0.5, -0.0, 0.5], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [0.0, 4.57141832, 0.0]}, {"abc": [0.125, 0.25, 0.125], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [1.14285458, 1.14285458, 1.14285458]}, {"abc": [0.5, 0.5, 0.5], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [2.28570916, 4.57141832, 2.28570916]}, {"abc": [0.875, 0.75, 0.875], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [3.4285637400000004, 7.999982060000001, 3.4285637400000004]}, {"abc": [0.0, 0.5, 0.5], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [4.57141832, 2.28570916, 2.28570916]}, {"abc": [0.74210329, 0.48420659, 0.27369112], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.0722029009417744, 4.643621175227592, 2.2135108761907287]}, {"abc": [0.74210329, 0.01579341, 0.74210329], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.0721982838092714, 6.784929150476546, 0.07219828380927121]}, {"abc": [0.74210329, 0.48420659, 0.74210329], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [2.2135108761907287, 6.784929150476546, 2.2135108761907287]}, {"abc": [0.27369112, 0.01579341, 0.74210329], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [2.2135062590582253, 4.643621175227592, 0.07219828380927121]}, {"abc": [0.25789671, 0.51579341, 0.25789671], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [2.3579074438092715, 2.357907489523454, 2.3579074438092715]}, {"abc": [0.72630888, 0.98420659, 0.25789671], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [2.357912060941774, 4.499215464772409, 4.499220036190729]}, {"abc": [0.25789671, 0.51579341, 0.72630888], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [4.499215419058227, 4.499215464772409, 2.3579074438092715]}, {"abc": [0.25789671, 0.98420659, 0.25789671], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [4.499220036190729, 2.357907489523454, 4.499220036190729]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Cubic", "hall": "F 4d 2 3 -1d", "number": 227, "point_group": "m-3m", "symbol": "Fd-3m", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_ZrN\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   3.24458238\n_cell_length_b   3.24458224\n_cell_length_c   3.24458089\n_cell_angle_alpha   59.99998242\n_cell_angle_beta   59.99998387\n_cell_angle_gamma   59.99999385\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   ZrN\n_chemical_formula_sum   'Zr1 N1'\n_cell_volume   24.15244314\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  Zr  Zr0  1  0.50000000  0.50000000  0.50000000  1.0\n  N  N1  1  0.00000000  -0.00000000  -0.00000000  1.0\n", "composition": {"N": 1.0, "Zr": 1.0}, "description": "", "elements": ["N", "Zr"], "formula": "ZrN", "identifiers": {"materials_project_id": "mp-1352"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 7.234865953399322, "energy_above_hull": 0.0, "formation_energy_per_atom": -1.975506446875002, "is_stable": true, "ordering": "Unknown", "theoretical": false, "total_magnetization": 7e-07, "volume": 24.152443144810146}, "record_id": "mp-1352", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.2445823753078575, "alpha": 59.99998242373323, "b": 3.2445822381585487, "beta": 59.999983870786565, "c": 3.24458089, "gamma": 59.999993852927865, "matrix": [[2.80989031, 0.0, 1.62229197], [0.93662977, 2.64918994, 1.62229197], [1e-08, 1e-08, 3.24458089]], "pbc": [true, true, true], "volume": 24.152443144810142}, "properties": {}, "sites": [{"abc": [0.5, 0.5, 0.5], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [1.873260045, 1.324594975, 3.244582415]}, {"abc": [0.0, -0.0, -0.0], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Cubic", "hall": "-F 4 2 3", "number": 225, "point_group": "m-3m", "symbol": "Fm-3m", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_ZrN\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   3.57964431\n_cell_length_b   3.57964431\n_cell_length_c   5.58409700\n_cell_angle_alpha   90.00000000\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   120.00000575\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   ZrN\n_chemical_formula_sum   'Zr2 N2'\n_cell_volume   61.96740521\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  Zr  Zr0  1  0.33333300  0.66666700  0.49594600  1.0\n  Zr  Zr1  1  0.66666700  0.33333300  0.99594600  1.0\n  N  N2  1  0.33333300  0.66666700  0.88025400  1.0\n  N  N3  1  0.66666700  0.33333300  0.38025400  1.0\n", "composition": {"N": 2.0, "Zr": 2.0}, "description": "", "elements": ["N", "Zr"], "formula": "ZrN", "identifiers": {"materials_project_id": "mp-13126"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 5.639729080529435, "energy_above_hull": 0.4484926749999971, "formation_energy_per_atom": -1.527013771875005, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0431275, "volume": 61.96740520854805}, "record_id": "mp-13126", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.5796443113322027, "alpha": 90.0, "b": 3.5796443113322027, "beta": 90.0, "c": 5.584097, "gamma": 120.00000575408355, "matrix": [[1.789822, -3.100063, 0.0], [1.789822, 3.100063, 0.0], [0.0, 0.0, 5.584097]], "pbc": [true, true, true], "volume": 61.96740520854805}, "properties": {}, "sites": [{"abc": [0.333333, 0.666667, 0.495946], "label": "Zr", "properties": {"magmom": -0.008}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [1.789822, 1.0333564000420001, 2.769410570762]}, {"abc": [0.666667, 0.333333, 0.995946], "label": "Zr", "properties": {"magmom": -0.01}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [1.789822, -1.0333564000420001, 5.561459070762]}, {"abc": [0.333333, 0.666667, 0.880254], "label": "N", "properties": {"magmom": -0.001}, "species": [{"element": "N", "occu": 1.0}], "xyz": [1.789822, 1.0333564000420001, 4.915423720638]}, {"abc": [0.666667, 0.333333, 0.380254], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [1.789822, -1.0333564000420001, 2.1233752206379997]}], "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_ZrN\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   2.85379100\n_cell_length_b   2.85379100\n_cell_length_c   2.85379100\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   ZrN\n_chemical_formula_sum   'Zr1 N1'\n_cell_volume   23.24162512\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  Zr  Zr0  1  0.00000000  0.00000000  0.00000000  1.0\n  N  N1  1  0.50000000  0.50000000  0.50000000  1.0\n", "composition": {"N": 1.0, "Zr": 1.0}, "description": "", "elements": ["N", "Zr"], "formula": "ZrN", "identifiers": {"materials_project_id": "mp-1009836"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 7.518393729400859, "energy_above_hull": 0.8857635100000003, "formation_energy_per_atom": -1.0897429368750018, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0013556, "volume": 23.2416251248556}, "record_id": "mp-1009836", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 2.853791, "alpha": 90.0, "b": 2.853791, "beta": 90.0, "c": 2.853791, "gamma": 90.0, "matrix": [[2.853791, 0.0, 0.0], [0.0, 2.853791, 0.0], [0.0, 0.0, 2.853791]], "pbc": [true, true, true], "volume": 23.2416251248556}, "properties": {}, "sites": [{"abc": [0.0, 0.0, 0.0], "label": "Zr", "properties": {"magmom": -0.0}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.5, 0.5, 0.5], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [1.4268955, 1.4268955, 1.4268955]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Cubic", "hall": "-P 4 2 3", "number": 221, "point_group": "m-3m", "symbol": "Pm-3m", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_ZrN\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   3.15091301\n_cell_length_b   3.15091301\n_cell_length_c   2.93526200\n_cell_angle_alpha   90.00000000\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   120.00002115\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   ZrN\n_chemical_formula_sum   'Zr1 N1'\n_cell_volume   25.23772695\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  Zr  Zr0  1  0.66666700  0.33333300  0.00000000  1.0\n  N  N1  1  0.00000000  0.00000000  0.50000000  1.0\n", "composition": {"N": 1.0, "Zr": 1.0}, "description": "", "elements": ["N", "Zr"], "formula": "ZrN", "identifiers": {"materials_project_id": "mp-1009838"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 6.923749073887713, "energy_above_hull": 0.3721594049999979, "formation_energy_per_atom": -1.6033470418750042, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 0.3450783, "volume": 25.237726950390876}, "record_id": "mp-1009838", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.1509130071103204, "alpha": 90.0, "b": 3.1509130071103204, "beta": 90.0, "c": 2.935262, "gamma": 120.00002114621343, "matrix": [[1.575456, -2.728771, 0.0], [1.575456, 2.728771, 0.0], [0.0, 0.0, 2.935262]], "pbc": [true, true, true], "volume": 25.237726950390876}, "properties": {}, "sites": [{"abc": [0.666667, 0.333333, 0.0], "label": "Zr", "properties": {"magmom": 0.239}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [1.575456, -0.909592152514, 0.0]}, {"abc": [0.0, 0.0, 0.5], "label": "N", "properties": {"magmom": -0.005}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.0, 0.0, 1.467631]}], "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_ZrN\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   3.52899883\n_cell_length_b   3.52899883\n_cell_length_c   3.52899883\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   ZrN\n_chemical_formula_sum   'Zr1 N1'\n_cell_volume   31.07703261\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  Zr  Zr0  1  0.00000000  0.00000000  0.00000000  1.0\n  N  N1  1  0.25000000  0.25000000  0.25000000  1.0\n", "composition": {"N": 1.0, "Zr": 1.0}, "description": "", "elements": ["N", "Zr"], "formula": "ZrN", "identifiers": {"materials_project_id": "mp-1009885"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 5.62279194439408, "energy_above_hull": 0.32195584499999796, "formation_energy_per_atom": -1.6535506018750041, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0035091, "volume": 31.077032607264645}, "record_id": "mp-1009885", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.528998825061011, "alpha": 59.99999999999999, "b": 3.528998825061011, "beta": 59.99999999999999, "c": 3.528998825061011, "gamma": 59.99999999999999, "matrix": [[0.0, 2.495379, 2.495379], [2.495379, 0.0, 2.495379], [2.495379, 2.495379, 0.0]], "pbc": [true, true, true], "volume": 31.077032607264645}, "properties": {}, "sites": [{"abc": [0.0, 0.0, 0.0], "label": "Zr", "properties": {"magmom": 0.0}, "species": [{"element": "Zr", "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": [1.2476895, 1.2476895, 1.2476895]}], "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_ZrN\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   3.20902150\n_cell_length_b   3.20902150\n_cell_length_c   5.51691900\n_cell_angle_alpha   90.00000000\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   119.99998976\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   ZrN\n_chemical_formula_sum   'Zr2 N2'\n_cell_volume   49.20084241\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  Zr  Zr0  1  0.66666700  0.33333300  0.74527000  1.0\n  Zr  Zr1  1  0.33333300  0.66666700  0.25473000  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": {"N": 2.0, "Zr": 2.0}, "description": "", "elements": ["N", "Zr"], "formula": "ZrN", "identifiers": {"materials_project_id": "mp-1014160"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 7.103117753922695, "energy_above_hull": 0.04915273249999785, "formation_energy_per_atom": -1.9263537143750042, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0005851, "volume": 49.20084240566049}, "record_id": "mp-1014160", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.209021503504924, "alpha": 90.0, "b": 3.209021503504924, "beta": 90.0, "c": 5.516919, "gamma": 119.99998976390447, "matrix": [[1.604511, -2.779094, 0.0], [1.604511, 2.779094, 0.0], [0.0, 0.0, 5.516919]], "pbc": [true, true, true], "volume": 49.20084240566049}, "properties": {}, "sites": [{"abc": [0.666667, 0.333333, 0.74527], "label": "Zr", "properties": {"magmom": -0.009}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [1.604511, -0.9263665193960001, 4.11159422313]}, {"abc": [0.333333, 0.666667, 0.25473], "label": "Zr", "properties": {"magmom": 0.009}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [1.604511, 0.9263665193960001, 1.40532477687]}, {"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, 2.7584595]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Trigonal", "hall": "-P 3 2\"", "number": 164, "point_group": "-3m", "symbol": "P-3m1", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_ZrN\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   3.21662974\n_cell_length_b   3.21662974\n_cell_length_c   5.70940000\n_cell_angle_alpha   90.00000000\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   119.99999475\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   ZrN\n_chemical_formula_sum   'Zr2 N2'\n_cell_volume   51.15914441\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  Zr  Zr0  1  0.00000000  0.00000000  0.50000000  1.0\n  Zr  Zr1  1  0.00000000  0.00000000  0.00000000  1.0\n  N  N2  1  0.33333300  0.66666700  0.25000000  1.0\n  N  N3  1  0.66666700  0.33333300  0.75000000  1.0\n", "composition": {"N": 2.0, "Zr": 2.0}, "description": "", "elements": ["N", "Zr"], "formula": "ZrN", "identifiers": {"materials_project_id": "mp-1017546"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 6.8312201320258925, "energy_above_hull": 0.34318618249999844, "formation_energy_per_atom": -1.6323202643750037, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 4.7e-05, "volume": 51.15914440543093}, "record_id": "mp-1017546", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.21662974489045, "alpha": 90.0, "b": 3.21662974489045, "beta": 90.0, "c": 5.7094, "gamma": 119.99999475292044, "matrix": [[1.608315, -2.785683, 0.0], [1.608315, 2.785683, 0.0], [0.0, 0.0, 5.7094]], "pbc": [true, true, true], "volume": 51.15914440543093}, "properties": {}, "sites": [{"abc": [0.0, 0.0, 0.5], "label": "Zr", "properties": {"magmom": 0.0}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [0.0, 0.0, 2.8547]}, {"abc": [0.0, 0.0, 0.0], "label": "Zr", "properties": {"magmom": 0.0}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.333333, 0.666667, 0.25], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [1.6083150000000002, 0.928562857122, 1.42735]}, {"abc": [0.666667, 0.333333, 0.75], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [1.6083150000000002, -0.928562857122, 4.28205]}], "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_ZrN\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   3.18724553\n_cell_length_b   3.18724553\n_cell_length_c   5.49017149\n_cell_angle_alpha   90.00000000\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   119.99997443\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   ZrN\n_chemical_formula_sum   'Zr2 N2'\n_cell_volume   48.30006272\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  Zr  Zr0  1  0.66666700  0.33333300  0.75000000  1.0\n  Zr  Zr1  1  0.33333300  0.66666700  0.25000000  1.0\n  N  N2  1  -0.00000000  -0.00000000  0.50000000  1.0\n  N  N3  1  -0.00000000  -0.00000000  0.00000000  1.0\n", "composition": {"N": 2.0, "Zr": 2.0}, "description": "", "elements": ["N", "Zr"], "formula": "ZrN", "identifiers": {"materials_project_id": "mp-1093992"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 7.235588475228648, "energy_above_hull": 0.039596682500000924, "formation_energy_per_atom": -1.9359097643750012, "is_stable": false, "ordering": "Unknown", "theoretical": true, "total_magnetization": 1e-07, "volume": 48.300062724138805}, "record_id": "mp-1093992", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.187245528261116, "alpha": 90.0, "b": 3.187245528261116, "beta": 90.0, "c": 5.49017149, "gamma": 119.99997443209409, "matrix": [[1.59362338, -2.76023524, -0.0], [1.59362338, 2.76023524, 0.0], [-0.0, 0.0, 5.49017149]], "pbc": [true, true, true], "volume": 48.300062724138805}, "properties": {}, "sites": [{"abc": [0.666667, 0.333333, 0.75], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [1.59362338, -0.92008025349016, 4.117628617499999]}, {"abc": [0.333333, 0.666667, 0.25], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [1.59362338, 0.92008025349016, 1.3725428725]}, {"abc": [-0.0, -0.0, 0.5], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.0, 0.0, 2.745085745]}, {"abc": [-0.0, -0.0, 0.0], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}], "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_ZrN2\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   3.39877123\n_cell_length_b   3.39877123\n_cell_length_c   4.37068900\n_cell_angle_alpha   90.00000000\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   119.99998493\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   ZrN2\n_chemical_formula_sum   'Zr1 N2'\n_cell_volume   43.72446138\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  Zr  Zr0  1  0.00000000  0.00000000  0.00000000  1.0\n  N  N1  1  0.66666700  0.33333300  0.77686500  1.0\n  N  N2  1  0.33333300  0.66666700  0.22313500  1.0\n", "composition": {"N": 2.0, "Zr": 1.0}, "description": "", "elements": ["N", "Zr"], "formula": "ZrN2", "identifiers": {"materials_project_id": "mp-1008600"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 4.528320187596507, "energy_above_hull": 1.19088266777778, "formation_energy_per_atom": -0.24985981638888669, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0001864, "volume": 43.72446138388747}, "record_id": "mp-1008600", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.398771226058029, "alpha": 90.0, "b": 3.398771226058029, "beta": 90.0, "c": 4.370689, "gamma": 119.99998493467577, "matrix": [[1.699386, -2.943422, 0.0], [1.699386, 2.943422, 0.0], [0.0, 0.0, 4.370689]], "pbc": [true, true, true], "volume": 43.72446138388747}, "properties": {}, "sites": [{"abc": [0.0, 0.0, 0.0], "label": "Zr", "properties": {"magmom": 0.0}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.666667, 0.333333, 0.776865], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [1.699386, -0.9811426289480001, 3.395435309985]}, {"abc": [0.333333, 0.666667, 0.223135], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [1.699386, 0.9811426289480001, 0.975253690015]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Trigonal", "hall": "-P 3 2\"", "number": 164, "point_group": "-3m", "symbol": "P-3m1", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_ZrN2\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   3.82706223\n_cell_length_b   3.82706223\n_cell_length_c   3.82706223\n_cell_angle_alpha   125.39778911\n_cell_angle_beta   125.39778911\n_cell_angle_gamma   80.88019112\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   ZrN2\n_chemical_formula_sum   'Zr1 N2'\n_cell_volume   35.89912794\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  Zr  Zr0  1  0.50000000  0.50000000  0.00000000  1.0\n  N  N1  1  0.25000000  0.75000000  0.50000000  1.0\n  N  N2  1  0.75000000  0.25000000  0.50000000  1.0\n", "composition": {"N": 2.0, "Zr": 1.0}, "description": "", "elements": ["N", "Zr"], "formula": "ZrN2", "identifiers": {"materials_project_id": "mp-1072543"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 5.515408660677443, "energy_above_hull": 0.8362095644444434, "formation_energy_per_atom": -0.6045329197222221, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 1.26e-05, "volume": 35.89912794460491}, "record_id": "mp-1072543", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.8270622293027845, "alpha": 125.39778910535334, "b": 3.8270622293027845, "beta": 125.39778910535334, "c": 3.8270622293027845, "gamma": 80.88019112190528, "matrix": [[-1.755346, 1.755346, 2.912718], [1.755346, -1.755346, 2.912718], [1.755346, 1.755346, -2.912718]], "pbc": [true, true, true], "volume": 35.89912794460491}, "properties": {}, "sites": [{"abc": [0.5, 0.5, 0.0], "label": "Zr", "properties": {"magmom": 0.0}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [0.0, 0.0, 2.912718]}, {"abc": [0.25, 0.75, 0.5], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [1.7553459999999999, 1.1102230246251565e-16, 1.456359]}, {"abc": [0.75, 0.25, 0.5], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [1.1102230246251565e-16, 1.7553459999999999, 1.456359]}], "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_ZrN2\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   3.79265900\n_cell_length_b   4.17106200\n_cell_length_c   4.37008300\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   ZrN2\n_chemical_formula_sum   'Zr2 N4'\n_cell_volume   69.13216021\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  Zr  Zr0  1  0.50000000  0.24963600  0.00000000  1.0\n  Zr  Zr1  1  0.00000000  0.75036400  0.50000000  1.0\n  N  N2  1  0.50000000  0.49971600  0.50000000  1.0\n  N  N3  1  0.00000000  0.50028400  0.00000000  1.0\n  N  N4  1  0.50000000  0.14675900  0.50000000  1.0\n  N  N5  1  0.00000000  0.85324100  0.00000000  1.0\n", "composition": {"N": 4.0, "Zr": 2.0}, "description": "", "elements": ["N", "Zr"], "formula": "ZrN2", "identifiers": {"materials_project_id": "mp-1178600"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 5.728111506654891, "energy_above_hull": 0.33480450277777685, "formation_energy_per_atom": -1.1059379813888885, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 9.2e-06, "volume": 69.13216020547368}, "record_id": "mp-1178600", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.792659, "alpha": 90.0, "b": 4.171062, "beta": 90.0, "c": 4.370083, "gamma": 90.0, "matrix": [[3.792659, 0.0, 0.0], [0.0, 4.171062, 0.0], [0.0, 0.0, 4.370083]], "pbc": [true, true, true], "volume": 69.13216020547368}, "properties": {}, "sites": [{"abc": [0.5, 0.249636, 0.0], "label": "Zr", "properties": {"magmom": 0.0}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [1.8963295, 1.041247233432, 0.0]}, {"abc": [0.0, 0.750364, 0.5], "label": "Zr", "properties": {"magmom": 0.0}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [0.0, 3.1298147665680003, 2.1850415]}, {"abc": [0.5, 0.499716, 0.5], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [1.8963295, 2.084346418392, 2.1850415]}, {"abc": [0.0, 0.500284, 0.0], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.0, 2.086715581608, 0.0]}, {"abc": [0.5, 0.146759, 0.5], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [1.8963295, 0.612140888058, 2.1850415]}, {"abc": [0.0, 0.853241, 0.0], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.0, 3.5589211119420003, 0.0]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Orthorhombic", "hall": "P 2 2ab -1ab", "number": 59, "point_group": "mmm", "symbol": "Pmmn", "symprec": 0.1, "version": "2.7.0"}}}