raw/materials_project/materials_project-part-105.jsonl

{"cif": "# generated using pymatgen\ndata_Al10ZnO16\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   9.70320911\n_cell_length_b   9.70320911\n_cell_length_c   9.70320884\n_cell_angle_alpha   34.25733123\n_cell_angle_beta   34.25733123\n_cell_angle_gamma   34.25732624\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Al10ZnO16\n_chemical_formula_sum   'Al10 Zn1 O16'\n_cell_volume   258.15036743\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  Al  Al0  1  0.50164600  0.50164600  0.50164600  1.0\n  Al  Al1  1  0.30774600  0.30774600  0.30774600  1.0\n  Al  Al2  1  0.24973800  0.75534200  0.75534200  1.0\n  Al  Al3  1  0.75534200  0.24973800  0.75534200  1.0\n  Al  Al4  1  0.24056900  0.75588400  0.24056900  1.0\n  Al  Al5  1  0.81110800  0.81110800  0.81110800  1.0\n  Al  Al6  1  0.24056900  0.24056900  0.75588400  1.0\n  Al  Al7  1  0.75534200  0.75534200  0.24973800  1.0\n  Al  Al8  1  0.75588400  0.24056900  0.24056900  1.0\n  Al  Al9  1  0.69028900  0.69028900  0.69028900  1.0\n  Zn  Zn10  1  0.18980400  0.18980400  0.18980400  1.0\n  O  O11  1  0.39964400  0.39964400  0.83602700  1.0\n  O  O12  1  0.39964400  0.83602700  0.39964400  1.0\n  O  O13  1  0.37675700  0.37675700  0.37675700  1.0\n  O  O14  1  0.11759500  0.62299800  0.11759500  1.0\n  O  O15  1  0.87771400  0.87771400  0.87771400  1.0\n  O  O16  1  0.11759500  0.11759500  0.62299800  1.0\n  O  O17  1  0.14923700  0.61150600  0.61150600  1.0\n  O  O18  1  0.62299800  0.11759500  0.11759500  1.0\n  O  O19  1  0.83602700  0.39964400  0.39964400  1.0\n  O  O20  1  0.87948500  0.87948500  0.38142700  1.0\n  O  O21  1  0.38142700  0.87948500  0.87948500  1.0\n  O  O22  1  0.87948500  0.38142700  0.87948500  1.0\n  O  O23  1  0.62459400  0.62459400  0.62459400  1.0\n  O  O24  1  0.11674100  0.11674100  0.11674100  1.0\n  O  O25  1  0.61150600  0.14923700  0.61150600  1.0\n  O  O26  1  0.61150600  0.61150600  0.14923700  1.0\n", "composition": {"Al": 10.0, "O": 16.0, "Zn": 1.0}, "description": "", "elements": ["Al", "O", "Zn"], "formula": "Al10ZnO16", "identifiers": {"materials_project_id": "mp-760795"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 4.2410000000000005, "density": 3.802958950117284, "energy_above_hull": 0.020921847037038255, "formation_energy_per_atom": -3.3005051366666662, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.001661, "volume": 258.1503674253176}, "record_id": "mp-760795", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 9.703209107797122, "alpha": 34.25733123371677, "b": 9.703209107797122, "beta": 34.25733123371677, "c": 9.703208840709655, "gamma": 34.257326244370226, "matrix": [[9.272831, -2.857774, 0.0], [9.272831, 2.857774, 0.0], [8.392099, 0.0, 4.870825]], "pbc": [true, true, true], "volume": 258.1503674253176}, "properties": {}, "sites": [{"abc": [0.501646, 0.501646, 0.501646], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [13.513220054606, 0.0, 2.4434298779500003]}, {"abc": [0.307746, 0.307746, 0.307746], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [8.289988196706, 0.0, 1.4989769104500001]}, {"abc": [0.249738, 0.755342, 0.755342], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [15.658841824338, 1.4449019654959998, 3.67913869715]}, {"abc": [0.755342, 0.249738, 0.755342], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [15.658841824338, -1.4449019654959998, 3.67913869715]}, {"abc": [0.240569, 0.755884, 0.240569], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [11.258819132774, 1.4726538088099999, 1.171769499425]}, {"abc": [0.811108, 0.811108, 0.811108], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [21.849433449188002, 0.0, 3.9507651241]}, {"abc": [0.240569, 0.240569, 0.755884], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [10.804964722194, 0.0, 3.6817786842999998]}, {"abc": [0.755342, 0.755342, 0.249738], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [16.104143446466, 0.0, 1.21643009385]}, {"abc": [0.755884, 0.240569, 0.240569], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [11.258819132774, -1.4726538088099999, 1.171769499425]}, {"abc": [0.690289, 0.690289, 0.690289], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [18.594840102929002, 0.0, 3.362276918425]}, {"abc": [0.189804, 0.189804, 0.189804], "label": "Zn", "properties": {"magmom": 0.0}, "species": [{"element": "Zn", "occu": 1.0}], "xyz": [5.112894788844, 0.0, 0.9245020683]}, {"abc": [0.399644, 0.399644, 0.836027], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [14.427683895001, 0.0, 4.072141212275]}, {"abc": [0.399644, 0.836027, 0.399644], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [14.812020367357, 1.247083991442, 1.9465959863]}, {"abc": [0.376757, 0.376757, 0.376757], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [10.148990021077001, 0.0, 1.835117414525]}, {"abc": [0.117595, 0.622998, 0.117595], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [7.854262610688, 1.444327552922, 0.572784665875]}, {"abc": [0.877714, 0.877714, 0.877714], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [23.643649958354, 0.0, 4.27519129405]}, {"abc": [0.117595, 0.117595, 0.622998], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [7.409138015692, 0.0, 3.0345142333500004]}, {"abc": [0.149237, 0.611506, 0.611506], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [12.186060164527, 1.321060329206, 2.97853871245]}, {"abc": [0.622998, 0.117595, 0.117595], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [7.854262610688, -1.444327552922, 0.572784665875]}, {"abc": [0.836027, 0.399644, 0.399644], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [14.812020367357, -1.247083991442, 1.9465959863]}, {"abc": [0.879485, 0.879485, 0.381427], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [19.511604689343, 0.0, 1.857864167275]}, {"abc": [0.381427, 0.879485, 0.879485], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [19.072949070887, 1.423337202892, 4.2838175251249995]}, {"abc": [0.879485, 0.381427, 0.879485], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [19.072949070887, -1.423337202892, 4.2838175251249995]}, {"abc": [0.624594, 0.624594, 0.624594], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [16.825163894034, 0.0, 3.0422880700499997]}, {"abc": [0.116741, 0.116741, 0.116741], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.1447411569009995, 0.0, 0.568624981325]}, {"abc": [0.611506, 0.149237, 0.611506], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [12.186060164527, -1.321060329206, 2.97853871245]}, {"abc": [0.611506, 0.611506, 0.149237], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [12.593195265435, 0.0, 0.726907310525]}], "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_Al24Zn3O40\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   5.69424555\n_cell_length_b   5.69424555\n_cell_length_c   23.28801217\n_cell_angle_alpha   82.94895954\n_cell_angle_beta   82.94895954\n_cell_angle_gamma   60.34456558\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Al24Zn3O40\n_chemical_formula_sum   'Al24 Zn3 O40'\n_cell_volume   649.54638706\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  Al  Al0  1  0.50040300  0.50040300  0.99933000  1.0\n  Al  Al1  1  0.70209700  0.19924900  0.89778400  1.0\n  Al  Al2  1  0.19924900  0.70209700  0.89778400  1.0\n  Al  Al3  1  0.96907000  0.96907000  0.57286700  1.0\n  Al  Al4  1  0.70228000  0.70228000  0.89760700  1.0\n  Al  Al5  1  0.09670100  0.60565100  0.70215800  1.0\n  Al  Al6  1  0.22423700  0.22423700  0.82971900  1.0\n  Al  Al7  1  0.60565100  0.09670100  0.70215800  1.0\n  Al  Al8  1  0.31128100  0.31128100  0.59605800  1.0\n  Al  Al9  1  0.09783300  0.09783300  0.70151600  1.0\n  Al  Al10  1  0.50146500  0.98987000  0.50146900  1.0\n  Al  Al11  1  0.39769500  0.90334900  0.29574100  1.0\n  Al  Al12  1  0.98987000  0.50146500  0.50146900  1.0\n  Al  Al13  1  0.69558800  0.69558800  0.39895600  1.0\n  Al  Al14  1  0.63008900  0.63008900  0.62558700  1.0\n  Al  Al15  1  0.77522900  0.77522900  0.17210200  1.0\n  Al  Al16  1  0.90334900  0.39769500  0.29574100  1.0\n  Al  Al17  1  0.03050400  0.03050400  0.42374900  1.0\n  Al  Al18  1  0.90259100  0.90259100  0.29584700  1.0\n  Al  Al19  1  0.29251500  0.80829600  0.10535600  1.0\n  Al  Al20  1  0.42334400  0.42334400  0.22974900  1.0\n  Al  Al21  1  0.80829600  0.29251500  0.10535600  1.0\n  Al  Al22  1  0.29269300  0.29269300  0.10562900  1.0\n  Al  Al23  1  0.82463900  0.82463900  0.02721900  1.0\n  Zn  Zn24  1  0.17471200  0.17471200  0.97415400  1.0\n  Zn  Zn25  1  0.57471400  0.57471400  0.77479700  1.0\n  Zn  Zn26  1  0.37357700  0.37357700  0.37265300  1.0\n  O  O27  1  0.37154200  0.81019200  0.94832800  1.0\n  O  O28  1  0.54774200  0.54774200  0.85734700  1.0\n  O  O29  1  0.81019200  0.37154200  0.94832800  1.0\n  O  O30  1  0.37070900  0.37070900  0.94832500  1.0\n  O  O31  1  0.76501300  0.23353000  0.74010400  1.0\n  O  O32  1  0.04641200  0.04641200  0.85804000  1.0\n  O  O33  1  0.85117000  0.85117000  0.94773100  1.0\n  O  O34  1  0.95034500  0.95034500  0.65124100  1.0\n  O  O35  1  0.23353000  0.76501300  0.74010400  1.0\n  O  O36  1  0.55053700  0.04641700  0.85786100  1.0\n  O  O37  1  0.04641700  0.55053700  0.85786100  1.0\n  O  O38  1  0.76371500  0.76371500  0.74024200  1.0\n  O  O39  1  0.13518300  0.63085600  0.55147100  1.0\n  O  O40  1  0.44133300  0.44133300  0.65019700  1.0\n  O  O41  1  0.32834200  0.32834200  0.45779200  1.0\n  O  O42  1  0.97882900  0.43601800  0.65148400  1.0\n  O  O43  1  0.25301500  0.25301500  0.74667300  1.0\n  O  O44  1  0.63085600  0.13518300  0.55147100  1.0\n  O  O45  1  0.43601800  0.97882900  0.65148400  1.0\n  O  O46  1  0.15508500  0.15508500  0.54993900  1.0\n  O  O47  1  0.57465500  0.00713100  0.34506800  1.0\n  O  O48  1  0.84298000  0.84298000  0.45149200  1.0\n  O  O49  1  0.74873300  0.74873300  0.25040700  1.0\n  O  O50  1  0.66029200  0.66029200  0.54858500  1.0\n  O  O51  1  0.00713100  0.57465500  0.34506800  1.0\n  O  O52  1  0.36955600  0.86698200  0.44710900  1.0\n  O  O53  1  0.57025700  0.57025700  0.34572200  1.0\n  O  O54  1  0.86698200  0.36955600  0.44710900  1.0\n  O  O55  1  0.95098100  0.45298300  0.14412900  1.0\n  O  O56  1  0.24597100  0.24597100  0.25651400  1.0\n  O  O57  1  0.45298300  0.95098100  0.14412900  1.0\n  O  O58  1  0.05085400  0.05085400  0.34471400  1.0\n  O  O59  1  0.75052500  0.24612200  0.25637700  1.0\n  O  O60  1  0.14629400  0.14629400  0.06096000  1.0\n  O  O61  1  0.95099000  0.95099000  0.14403800  1.0\n  O  O62  1  0.24612200  0.75052500  0.25637700  1.0\n  O  O63  1  0.63719600  0.63719600  0.05196500  1.0\n  O  O64  1  0.45052700  0.45052700  0.14777100  1.0\n  O  O65  1  0.17418400  0.63713100  0.05194600  1.0\n  O  O66  1  0.63713100  0.17418400  0.05194600  1.0\n", "composition": {"Al": 24.0, "O": 40.0, "Zn": 3.0}, "description": "", "elements": ["Al", "O", "Zn"], "formula": "Al24Zn3O40", "identifiers": {"materials_project_id": "mp-531864"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 3.7931722441241926, "energy_above_hull": 0.0539361631343267, "formation_energy_per_atom": -3.1943820541791053, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 0.0111615, "volume": 649.5463870647246}, "record_id": "mp-531864", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.694245547315992, "alpha": 82.9489595362712, "b": 5.694245547315992, "beta": 82.9489595362712, "c": 23.288012166300586, "gamma": 60.34456557861429, "matrix": [[2.861938, 4.922778, 0.0], [-2.861938, 4.922778, 0.0], [0.0, 3.30668, 23.052058]], "pbc": [true, true, true], "volume": 649.5463870647246}, "properties": {}, "sites": [{"abc": [0.500403, 0.500403, 0.99933], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 8.231210283468002, 23.03661312114]}, {"abc": [0.702097, 0.199249, 0.897784], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.4391197994239997, 7.405810656308001, 20.695768839472]}, {"abc": [0.199249, 0.702097, 0.897784], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-1.4391197994239997, 7.405810656308001, 20.695768839472]}, {"abc": [0.96907, 0.96907, 0.572867], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 11.43532080448, 13.205763310285999]}, {"abc": [0.70228, 0.70228, 0.897607], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 9.88243618244, 20.691688625206]}, {"abc": [0.096701, 0.605651, 0.702158], "label": "Al", "properties": {"magmom": -0.001}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-1.4565833451, 5.779334789296, 16.186186941164]}, {"abc": [0.224237, 0.224237, 0.829719], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 4.951353163692, 19.126730511702]}, {"abc": [0.605651, 0.096701, 0.702158], "label": "Al", "properties": {"magmom": -0.001}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.4565833451, 5.779334789296, 16.186186941164]}, {"abc": [0.311281, 0.311281, 0.596058], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 5.0357075846759995, 13.740363587364]}, {"abc": [0.097833, 0.097833, 0.701516], "label": "Al", "properties": {"magmom": 0.001}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 3.282909207028, 16.171387519928]}, {"abc": [0.501465, 0.98987, 0.501469], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-1.39778482889, 8.99970864155, 11.559892473202]}, {"abc": [0.397695, 0.903349, 0.295741], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-1.4471503974519997, 7.382671630112, 6.817438684977999]}, {"abc": [0.98987, 0.501465, 0.501469], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.39778482889, 8.99970864155, 11.559892473202]}, {"abc": [0.695588, 0.695588, 0.398956], "label": "Al", "properties": {"magmom": 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9.864781593556001, 6.819882203126]}, {"abc": [0.292515, 0.808296, 0.105356], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-1.476133243578, 5.767426751038, 2.428672622648]}, {"abc": [0.423344, 0.423344, 0.229749], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 4.927763482584, 5.296187273442]}, {"abc": [0.808296, 0.292515, 0.105356], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.476133243578, 5.767426751038, 2.428672622648]}, {"abc": [0.292693, 0.292693, 0.105629], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 3.2310066240279998, 2.434965834482]}, {"abc": [0.824639, 0.824639, 0.027219], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 8.209033977204, 0.6274539667019999]}, {"abc": [0.174712, 0.174712, 0.974154], "label": "Zn", "properties": {"magmom": -0.0}, "species": [{"element": "Zn", "occu": 1.0}], "xyz": [0.0, 4.941352328592, 22.456254508932]}, {"abc": [0.574714, 0.574714, 0.774797], "label": "Zn", "properties": {"magmom": 0.007}, "species": [{"element": "Zn", "occu": 1.0}], "xyz": [0.0, 8.220384614943999, 17.860665382226]}, {"abc": [0.373577, 0.373577, 0.372653], "label": "Zn", "properties": {"magmom": -0.0}, "species": [{"element": "Zn", "occu": 1.0}], "xyz": [0.0, 4.910317495852, 8.590418569874]}, {"abc": [0.371542, 0.810192, 0.948328], "label": "O", "properties": {"magmom": 0.001}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.2553891037000002, 8.953231368092, 21.860912059024]}, {"abc": [0.547742, 0.547742, 0.857347], "label": "O", "properties": {"magmom": 0.001}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 8.227796712512, 19.763612770126]}, {"abc": [0.810192, 0.371542, 0.948328], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.2553891037000002, 8.953231368092, 21.860912059024]}, {"abc": [0.370709, 0.370709, 0.948325], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 6.785643530204, 21.86084290285]}, {"abc": [0.765013, 0.23353, 0.740104], "label": "O", "properties": {"magmom": -0.065}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.5210713940540002, 7.362892607174, 17.060920334031998]}, {"abc": [0.046412, 0.046412, 0.85804], "label": "O", "properties": {"magmom": 0.009}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 3.294215652272, 19.77958784632]}, {"abc": [0.85117, 0.85117, 0.947731], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 11.5140850436, 21.847149980397997]}, {"abc": [0.950345, 0.950345, 0.651241], "label": "O", "properties": {"magmom": 0.001}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 11.5101205067, 15.012445303977998]}, {"abc": [0.23353, 0.765013, 0.740104], "label": "O", "properties": {"magmom": -0.096}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.5210713940540002, 7.362892607174, 17.060920334031998]}, {"abc": [0.550537, 0.046417, 0.857861], "label": "O", "properties": {"magmom": -0.006}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.4427601845600002, 5.775343829692, 19.775461527938]}, {"abc": [0.046417, 0.550537, 0.857861], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.4427601845600002, 5.775343829692, 19.775461527938]}, {"abc": [0.763715, 0.763715, 0.740242], "label": "O", "properties": {"magmom": 0.217}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 9.966942217100001, 17.064101518035997]}, {"abc": [0.135183, 0.630856, 0.551471], "label": "O", "properties": {"magmom": -0.004}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.4185853942739999, 5.594578062622, 12.712541477318]}, {"abc": [0.441333, 0.441333, 0.650197], "label": "O", "properties": {"magmom": -0.007}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 6.4951621821079994, 14.988378955426]}, {"abc": [0.328342, 0.328342, 0.457792], "label": "O", "properties": {"magmom": -0.006}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 4.746481198712, 10.553047735936]}, {"abc": [0.978829, 0.436018, 0.651484], "label": "O", "properties": {"magmom": 0.004}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.5534914277179999, 9.119226798086, 15.018046954071998]}, {"abc": [0.253015, 0.253015, 0.746673], "label": "O", "properties": {"magmom": 0.001}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 4.96008202698, 17.212349303034]}, {"abc": [0.630856, 0.135183, 0.551471], "label": "O", "properties": {"magmom": -0.007}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.4185853942739999, 5.594578062622, 12.712541477318]}, {"abc": [0.436018, 0.978829, 0.651484], "label": "O", "properties": {"magmom": 0.005}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.5534914277179999, 9.119226798086, 15.018046954071998]}, {"abc": [0.155085, 0.155085, 0.549939], "label": "O", "properties": {"magmom": 0.001}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 3.34537034478, 12.677225724461998]}, {"abc": [0.574655, 0.007131, 0.345068], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.624218501512, 4.005032775748, 7.954527549943999]}, {"abc": [0.84298, 0.84298, 0.451492], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 9.79254636344, 10.407819770536]}, {"abc": [0.748733, 0.748733, 0.250407], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 8.199708499307999, 5.772396687605999]}, {"abc": [0.660292, 0.660292, 0.548585], "label": "O", "properties": {"magmom": -0.004}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 8.314936910152, 12.64601323793]}, {"abc": [0.007131, 0.574655, 0.345068], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.624218501512, 4.005032775748, 7.954527549943999]}, {"abc": [0.369556, 0.866982, 0.447109], "label": "O", "properties": {"magmom": -0.004}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.4236023715880002, 7.565648450684, 10.306782600321998]}, {"abc": [0.570257, 0.570257, 0.345722], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 6.757689250852001, 7.969603595875999]}, {"abc": [0.866982, 0.369556, 0.447109], "label": "O", "properties": {"magmom": -0.002}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.4236023715880002, 7.565648450684, 10.306782600321998]}, {"abc": [0.950981, 0.452983, 0.144129], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.4252394001239999, 7.387991573712, 3.322470067482]}, {"abc": [0.245971, 0.245971, 0.256514], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 3.2699309683960003, 5.913175605812]}, {"abc": [0.452983, 0.950981, 0.144129], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.4252394001239999, 7.387991573712, 3.322470067482]}, {"abc": [0.050854, 0.050854, 0.344714], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 1.6405447943440001, 7.946367121412]}, {"abc": [0.750525, 0.246122, 0.256377], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.4435701130139997, 5.7540286237260005, 5.9100174738660005]}, {"abc": [0.146294, 0.146294, 0.06096], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 1.6419209822640002, 1.40525345568]}, {"abc": [0.95099, 0.95099, 0.144038], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 9.839312874280001, 3.320372330204]}, {"abc": [0.246122, 0.750525, 0.256377], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.4435701130139997, 5.7540286237260005, 5.9100174738660005]}, {"abc": [0.637196, 0.637196, 0.051965], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 6.445380527176001, 1.1979001939699998]}, {"abc": [0.450527, 0.450527, 0.147771], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 4.924320218292, 3.406425662718]}, {"abc": [0.174184, 0.637131, 0.051946], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.324925611286, 4.16569243235, 1.197462204868]}, {"abc": [0.637131, 0.174184, 0.051946], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.324925611286, 4.16569243235, 1.197462204868]}], "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_Al2ZnO4\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   5.71007910\n_cell_length_b   5.71007916\n_cell_length_c   5.71007931\n_cell_angle_alpha   60.00000488\n_cell_angle_beta   60.00000450\n_cell_angle_gamma   60.00000335\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Al2ZnO4\n_chemical_formula_sum   'Al4 Zn2 O8'\n_cell_volume   131.64714277\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  Al  Al0  1  0.50000000  -0.00000000  0.50000000  1.0\n  Al  Al1  1  -0.00000000  0.50000000  0.50000000  1.0\n  Al  Al2  1  0.50000000  0.50000000  -0.00000000  1.0\n  Al  Al3  1  0.50000000  0.50000000  0.50000000  1.0\n  Zn  Zn4  1  0.87500000  0.87500000  0.87500000  1.0\n  Zn  Zn5  1  0.12500000  0.12500000  0.12500000  1.0\n  O  O6  1  0.73571060  0.73571060  0.73571060  1.0\n  O  O7  1  0.26428940  0.26428940  0.70713079  1.0\n  O  O8  1  0.26428940  0.70713079  0.26428940  1.0\n  O  O9  1  0.70713079  0.26428940  0.26428940  1.0\n  O  O10  1  0.73571060  0.29286921  0.73571060  1.0\n  O  O11  1  0.29286921  0.73571060  0.73571060  1.0\n  O  O12  1  0.26428940  0.26428940  0.26428940  1.0\n  O  O13  1  0.73571060  0.73571060  0.29286921  1.0\n", "composition": {"Al": 4.0, "O": 8.0, "Zn": 2.0}, "description": "", "elements": ["Al", "O", "Zn"], "formula": "Al2ZnO4", "identifiers": {"materials_project_id": "mp-2908"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 3.8459999999999996, "density": 4.625888669208582, "energy_above_hull": 0.0, "formation_energy_per_atom": -3.0210726285714293, "is_stable": true, "ordering": "Unknown", "theoretical": false, "total_magnetization": 0.0, "volume": 131.64714277394958}, "record_id": "mp-2908", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.710079097068358, "alpha": 60.00000488063027, "b": 5.710079162473101, "beta": 60.000004501726394, "c": 5.71007931, "gamma": 60.000003346607485, "matrix": [[4.94507378, 0.0, 2.85503916], [1.64835793, 4.66226035, 2.85503916], [0.0, 0.0, 5.71007931]], "pbc": [true, true, true], "volume": 131.64714277394958}, "properties": {}, "sites": [{"abc": [0.5, -0.0, 0.5], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [2.47253689, 0.0, 4.282559235]}, {"abc": [-0.0, 0.5, 0.5], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.824178965, 2.331130175, 4.282559235]}, {"abc": [0.5, 0.5, -0.0], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [3.2967158550000004, 2.331130175, 2.85503916]}, {"abc": [0.5, 0.5, 0.5], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [3.2967158550000004, 2.331130175, 5.710078815]}, {"abc": [0.875, 0.875, 0.875], "label": "Zn", "properties": {}, "species": [{"element": "Zn", "occu": 1.0}], "xyz": [5.76925274625, 4.079477806250001, 9.992637926250001]}, {"abc": [0.125, 0.125, 0.125], "label": "Zn", "properties": {}, "species": [{"element": "Zn", "occu": 1.0}], "xyz": [0.8241789637500001, 0.58278254375, 1.42751970375]}, {"abc": [0.7357106, 0.7357106, 0.7357106], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.850857599423127, 3.4300743594547103, 8.401931022061877]}, {"abc": [0.2642894, 0.2642894, 0.70713079], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.7425741105768742, 1.23218599054529, 5.546886066588764]}, {"abc": [0.2642894, 0.70713079, 0.2642894], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.472535227515597, 3.296827844481177, 4.282556118056955]}, {"abc": [0.70713079, 0.2642894, 0.2642894], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.9324574569646282, 1.23218599054529, 4.282556118056955]}, {"abc": [0.7357106, 0.29286921, 0.7357106], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.120896482484404, 1.3654325055188237, 7.137601511943045]}, {"abc": [0.29286921, 0.7357106, 0.7357106], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.6609742530353717, 3.4300743594547103, 7.137601511943045]}, {"abc": [0.2642894, 0.2642894, 0.2642894], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.7425741105768742, 1.23218599054529, 3.0182266079381224]}, {"abc": [0.7357106, 0.7357106, 0.29286921], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.850857599423127, 3.4300743594547103, 5.873271563411237]}], "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_Al2ZnO4\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   5.79491442\n_cell_length_b   5.79491442\n_cell_length_c   5.79491442\n_cell_angle_alpha   120.96349447\n_cell_angle_beta   119.55896162\n_cell_angle_gamma   89.55246995\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Al2ZnO4\n_chemical_formula_sum   'Al4 Zn2 O8'\n_cell_volume   137.02858615\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  Al  Al0  1  0.88531200  0.13531200  0.75000000  1.0\n  Al  Al1  1  0.00000000  0.50000000  0.50000000  1.0\n  Al  Al2  1  0.50000000  0.50000000  0.00000000  1.0\n  Al  Al3  1  0.11468800  0.86468800  0.25000000  1.0\n  Zn  Zn4  1  0.50000000  0.00000000  0.00000000  1.0\n  Zn  Zn5  1  0.50000000  0.50000000  0.50000000  1.0\n  O  O6  1  0.26348600  0.26803300  0.99545400  1.0\n  O  O7  1  0.75731800  0.27242400  0.01510600  1.0\n  O  O8  1  0.77257900  0.26803300  0.50454600  1.0\n  O  O9  1  0.75731800  0.74221300  0.48489400  1.0\n  O  O10  1  0.24268200  0.25778700  0.51510600  1.0\n  O  O11  1  0.22742100  0.73196700  0.49545400  1.0\n  O  O12  1  0.24268200  0.72757600  0.98489400  1.0\n  O  O13  1  0.73651400  0.73196700  0.00454600  1.0\n", "composition": {"Al": 4.0, "O": 8.0, "Zn": 2.0}, "description": "", "elements": ["Al", "O", "Zn"], "formula": "Al2ZnO4", "identifiers": {"materials_project_id": "mp-34210"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 3.0333999999999994, "density": 4.444218854027946, "energy_above_hull": 0.12729664428571574, "formation_energy_per_atom": -2.8937759842857136, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0, "volume": 137.02858614619169}, "record_id": "mp-34210", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.794914420015795, "alpha": 120.9634944702286, "b": 5.794914420015795, "beta": 119.55896162411737, "c": 5.794914420015795, "gamma": 89.55246995162584, "matrix": [[-2.855159, 2.916751, 4.113595], [2.855159, -2.916751, 4.113595], [2.855159, 2.916751, -4.113595]], "pbc": [true, true, true], "volume": 137.02858614619169}, "properties": {}, "sites": [{"abc": [0.885312, 0.135312, 0.75], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 4.3751265, 1.1132375332799995]}, {"abc": [0.0, 0.5, 0.5], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [2.855159, 0.0, 0.0]}, {"abc": [0.5, 0.5, 0.0], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 0.0, 4.113595]}, {"abc": [0.114688, 0.864688, 0.25], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [2.855159, -1.4583755000000003, 3.0003574667200006]}, {"abc": [0.5, 0.0, 0.0], "label": "Zn", "properties": {"magmom": 0.0}, "species": [{"element": "Zn", "occu": 1.0}], "xyz": [-1.4275795, 1.4583755, 2.0567975]}, {"abc": [0.5, 0.5, 0.5], "label": "Zn", "properties": {"magmom": 0.0}, "species": [{"element": "Zn", "occu": 1.0}], "xyz": [1.4275795, 1.4583755, 2.0567975]}, {"abc": [0.263486, 0.268033, 0.995454], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.8551618551590003, 2.890228983157, -1.9084406963249996]}, {"abc": [0.757318, 0.272424, 0.015106], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.3413194362920002, 1.4583755, 4.17380157642]}, {"abc": [0.772579, 0.268033, 0.504546], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.220446049250313e-16, 2.9432701000920005, 2.20515841727]}, {"abc": [0.757318, 0.742213, 0.484894], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.341322291451, 1.4583725832489998, 4.1738056900150005]}, {"abc": [0.242682, 0.257787, 0.515106], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.5138367085489999, 1.458378416751, -0.0602106900149999]}, {"abc": [0.227421, 0.731967, 0.495454], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.8551590000000004, -0.02651910009199998, 1.9084365827300003]}, {"abc": [0.242682, 0.727576, 0.984894], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.196478436292, 1.4583755000000003, -0.06020657641999971]}, {"abc": [0.736514, 0.731967, 0.004546], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-2.855158999877025e-06, 0.026522016842999825, 6.022035696324999]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Orthorhombic", "hall": "-I 2b 2", "number": 74, "point_group": "mmm", "symbol": "Imma", "symprec": 0.1, "version": "2.7.0"}}}