raw/materials_project/materials_project-part-108.jsonl

{"cif": "# generated using pymatgen\ndata_Al(CuO2)2\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   6.11585818\n_cell_length_b   6.11585818\n_cell_length_c   6.11585818\n_cell_angle_alpha   129.59943603\n_cell_angle_beta   129.59943603\n_cell_angle_gamma   74.04794896\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Al(CuO2)2\n_chemical_formula_sum   'Al2 Cu4 O8'\n_cell_volume   132.44085731\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  0.00000000  0.00000000  0.00000000  1.0\n  Al  Al1  1  0.75000000  0.25000000  0.50000000  1.0\n  Cu  Cu2  1  0.37500000  0.12500000  0.75000000  1.0\n  Cu  Cu3  1  0.37500000  0.62500000  0.25000000  1.0\n  Cu  Cu4  1  0.87500000  0.62500000  0.25000000  1.0\n  Cu  Cu5  1  0.37500000  0.62500000  0.75000000  1.0\n  O  O6  1  0.14336300  0.65123800  0.87038900  1.0\n  O  O7  1  0.78084900  0.27297500  0.12961100  1.0\n  O  O8  1  0.60663700  0.59876300  0.62961100  1.0\n  O  O9  1  0.96915100  0.97702500  0.37038900  1.0\n  O  O10  1  0.40123800  0.03084900  0.00787400  1.0\n  O  O11  1  0.02297500  0.39336300  0.99212600  1.0\n  O  O12  1  0.72702500  0.85663700  0.50787400  1.0\n  O  O13  1  0.34876300  0.21915100  0.49212600  1.0\n", "composition": {"Al": 2.0, "Cu": 4.0, "O": 8.0}, "description": "", "elements": ["Al", "Cu", "O"], "formula": "Al(CuO2)2", "identifiers": {"materials_project_id": "mp-1252148"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 5.468337381553785, "energy_above_hull": 0.17863319866071237, "formation_energy_per_atom": -1.618746965714285, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 0.9631476, "volume": 132.4408573145777}, "record_id": "mp-1252148", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 6.115858184734093, "alpha": 129.59943603233793, "b": 6.115858184734093, "beta": 129.59943603233793, "c": 6.115858184734093, "gamma": 74.04794896076822, "matrix": [[-2.604033, 2.604033, 4.882801], [2.604033, -2.604033, 4.882801], [2.604033, 2.604033, -4.882801]], "pbc": [true, true, true], "volume": 132.4408573145777}, "properties": {}, "sites": [{"abc": [0.0, 0.0, 0.0], "label": "Al", "properties": {"magmom": 0.001}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.75, 0.25, 0.5], "label": "Al", "properties": {"magmom": 0.001}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-2.220446049250313e-16, 2.6040330000000003, 2.4414005]}, {"abc": [0.375, 0.125, 0.75], "label": "Cu", "properties": {"magmom": 0.12}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [1.3020165, 2.6040330000000003, -1.2207002499999997]}, {"abc": [0.375, 0.625, 0.25], "label": "Cu", "properties": {"magmom": 0.14}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [1.3020164999999997, 1.1102230246251565e-16, 3.6621007499999996]}, {"abc": [0.875, 0.625, 0.25], "label": "Cu", "properties": {"magmom": 0.151}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [1.1102230246251565e-16, 1.3020164999999997, 6.103501249999999]}, {"abc": [0.375, 0.625, 0.75], "label": "Cu", "properties": {"magmom": 0.111}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [2.604033, 1.3020165000000001, 1.2207002500000002]}, {"abc": [0.143363, 0.651238, 0.870389], "label": "O", "properties": {"magmom": 0.049}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.589044938712, 0.9439984189620001, -0.37005772218800015]}, {"abc": [0.780849, 0.272975, 0.129611], "label": "O", "properties": {"magmom": 0.052}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-0.9850093346789998, 1.6600319770049996, 4.512748160613]}, {"abc": [0.606637, 0.598763, 0.629611], "label": "O", "properties": {"magmom": 0.049}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.6190236653210002, 1.6600319770049998, 2.8114631049889995]}, {"abc": [0.969151, 0.977025, 0.370389], "label": "O", "properties": {"magmom": 0.052}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.9850093346790001, 0.944001022995, 7.6942543393869975]}, {"abc": [0.401238, 0.030849, 0.007874], "label": "O", "properties": {"magmom": 0.045}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-0.9440010229949998, 0.9850093346789999, 2.071347660613]}, {"abc": [0.022975, 0.393363, 0.992126], "label": "O", "properties": {"magmom": 0.056}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.5480314189619997, 1.6190262693539998, -2.8114582221879996]}, {"abc": [0.727025, 0.856637, 0.507874], "label": "O", "properties": {"magmom": 0.056}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.6600345810379997, 0.9850067306460002, 5.252858722188]}, {"abc": [0.348763, 0.219151, 0.492126], "label": "O", "properties": {"magmom": 0.045}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.943998418962, 1.6190262693539998, 0.3700577221879997]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Tetragonal", "hall": "I 4bw -1bw", "number": 88, "point_group": "4/m", "symbol": "I4_1/a", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_Al(CuO2)2\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   5.83147003\n_cell_length_b   5.83147003\n_cell_length_c   5.83147003\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   Al(CuO2)2\n_chemical_formula_sum   'Al2 Cu4 O8'\n_cell_volume   140.22296478\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  0.75000000  0.75000000  0.75000000  1.0\n  Al  Al1  1  0.50000000  0.50000000  0.50000000  1.0\n  Cu  Cu2  1  0.12500000  0.12500000  0.62500000  1.0\n  Cu  Cu3  1  0.12500000  0.12500000  0.12500000  1.0\n  Cu  Cu4  1  0.12500000  0.62500000  0.12500000  1.0\n  Cu  Cu5  1  0.62500000  0.12500000  0.12500000  1.0\n  O  O6  1  0.87695800  0.36912700  0.87695800  1.0\n  O  O7  1  0.88087300  0.37304200  0.37304200  1.0\n  O  O8  1  0.37304200  0.37304200  0.88087300  1.0\n  O  O9  1  0.37304200  0.37304200  0.37304200  1.0\n  O  O10  1  0.36912700  0.87695800  0.87695800  1.0\n  O  O11  1  0.37304200  0.88087300  0.37304200  1.0\n  O  O12  1  0.87695800  0.87695800  0.36912700  1.0\n  O  O13  1  0.87695800  0.87695800  0.87695800  1.0\n", "composition": {"Al": 2.0, "Cu": 4.0, "O": 8.0}, "description": "", "elements": ["Al", "Cu", "O"], "formula": "Al(CuO2)2", "identifiers": {"materials_project_id": "mp-1401503"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 5.164855072355396, "energy_above_hull": 0.12984969223214105, "formation_energy_per_atom": -1.6675304721428563, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 6.0008284, "volume": 140.22296477876887}, "record_id": "mp-1401503", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.831470026465711, "alpha": 59.99999999999999, "b": 5.831470026465711, "beta": 59.99999999999999, "c": 5.831470026465711, "gamma": 59.99999999999999, "matrix": [[0.0, 4.123472, 4.123472], [4.123472, 0.0, 4.123472], [4.123472, 4.123472, 0.0]], "pbc": [true, true, true], "volume": 140.22296477876887}, "properties": {}, "sites": [{"abc": [0.75, 0.75, 0.75], "label": "Al", "properties": {"magmom": 0.001}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [6.185207999999999, 6.185207999999999, 6.185207999999999]}, {"abc": [0.5, 0.5, 0.5], "label": "Al", "properties": {"magmom": 0.001}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [4.123472, 4.123472, 4.123472]}, {"abc": [0.125, 0.125, 0.625], "label": "Cu", "properties": {"magmom": 0.808}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [3.0926039999999997, 3.0926039999999997, 1.030868]}, {"abc": [0.125, 0.125, 0.125], "label": "Cu", "properties": {"magmom": 0.808}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [1.030868, 1.030868, 1.030868]}, {"abc": [0.125, 0.625, 0.125], "label": "Cu", "properties": {"magmom": 0.808}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [3.0926039999999997, 1.030868, 3.0926039999999997]}, {"abc": [0.625, 0.125, 0.125], "label": "Cu", "properties": {"magmom": 0.806}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [1.030868, 3.0926039999999997, 3.0926039999999997]}, {"abc": [0.876958, 0.369127, 0.876958], "label": "O", "properties": {"magmom": 0.304}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.138196607119999, 7.232223516352, 5.138196607119999]}, {"abc": [0.880873, 0.373042, 0.373042], "label": "O", "properties": {"magmom": 0.304}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.0764564836479997, 5.17048339288, 5.17048339288]}, {"abc": [0.373042, 0.373042, 0.880873], "label": "O", "properties": {"magmom": 0.304}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.17048339288, 5.17048339288, 3.0764564836479997]}, {"abc": [0.373042, 0.373042, 0.373042], "label": "O", "properties": {"magmom": 0.304}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.0764564836479997, 3.0764564836479997, 3.0764564836479997]}, {"abc": [0.369127, 0.876958, 0.876958], "label": "O", "properties": {"magmom": 0.304}, "species": [{"element": "O", "occu": 1.0}], "xyz": [7.232223516352, 5.138196607119999, 5.138196607119999]}, {"abc": [0.373042, 0.880873, 0.373042], "label": "O", "properties": {"magmom": 0.304}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.17048339288, 3.0764564836479997, 5.17048339288]}, {"abc": [0.876958, 0.876958, 0.369127], "label": "O", "properties": {"magmom": 0.304}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.138196607119999, 5.138196607119999, 7.232223516352]}, {"abc": [0.876958, 0.876958, 0.876958], "label": "O", "properties": {"magmom": 0.304}, "species": [{"element": "O", "occu": 1.0}], "xyz": [7.232223516352, 7.232223516352, 7.232223516352]}], "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_Al(CuO2)3\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   11.22888100\n_cell_length_b   2.85550300\n_cell_length_c   8.45263068\n_cell_angle_alpha   80.48949460\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   90.00000000\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Al(CuO2)3\n_chemical_formula_sum   'Al2 Cu6 O12'\n_cell_volume   267.30085877\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  0.99965000  0.66495500  0.16968100  1.0\n  Al  Al1  1  0.49965000  0.33504500  0.83031900  1.0\n  Cu  Cu2  1  0.24653200  0.43970500  0.60801300  1.0\n  Cu  Cu3  1  0.25228400  0.10193800  0.26937900  1.0\n  Cu  Cu4  1  0.25124600  0.77676100  0.95463100  1.0\n  Cu  Cu5  1  0.75228400  0.89806200  0.73062100  1.0\n  Cu  Cu6  1  0.74653200  0.56029500  0.39198700  1.0\n  Cu  Cu7  1  0.75124600  0.22323900  0.04536900  1.0\n  O  O8  1  0.59214700  0.87040500  0.75163300  1.0\n  O  O9  1  0.59567300  0.53529600  0.39918900  1.0\n  O  O10  1  0.59949900  0.24511700  0.01359200  1.0\n  O  O11  1  0.09567300  0.46470400  0.60081100  1.0\n  O  O12  1  0.09214700  0.12959500  0.24836700  1.0\n  O  O13  1  0.09949900  0.75488300  0.98640800  1.0\n  O  O14  1  0.90018300  0.89600600  0.71793800  1.0\n  O  O15  1  0.90311200  0.57912100  0.35356300  1.0\n  O  O16  1  0.90564800  0.20800300  0.08887100  1.0\n  O  O17  1  0.40311200  0.42087900  0.64643700  1.0\n  O  O18  1  0.40018300  0.10399400  0.28206200  1.0\n  O  O19  1  0.40564800  0.79199700  0.91112900  1.0\n", "composition": {"Al": 2.0, "Cu": 6.0, "O": 12.0}, "description": "", "elements": ["Al", "Cu", "O"], "formula": "Al(CuO2)3", "identifiers": {"materials_project_id": "mp-1337126"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 3.896519607763629, "energy_above_hull": 0.7324824891875013, "formation_energy_per_atom": -0.7630633865, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.1034899, "volume": 267.3008587682728}, "record_id": "mp-1337126", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 11.228881, "alpha": 80.4894946046811, "b": 2.855503, "beta": 90.0, "c": 8.452630679648141, "gamma": 90.0, "matrix": [[11.228881, 0.0, 0.0], [0.0, 2.855503, 0.0], [0.0, 1.396615, 8.336452]], "pbc": [true, true, true], "volume": 267.3008587682728}, "properties": {}, "sites": [{"abc": [0.99965, 0.664955, 0.169681], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [11.22495089165, 2.13576002718, 1.4145375118119998]}, {"abc": [0.49965, 0.335045, 0.830319], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [5.610510391649999, 2.11635797282, 6.9219144881879995]}, {"abc": [0.246532, 0.439705, 0.608013], "label": "Cu", "properties": {"magmom": 0.007}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [2.768278490692, 2.10473902261, 5.0686711898759995]}, {"abc": [0.252284, 0.101938, 0.269379], "label": "Cu", "properties": {"magmom": 0.011}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [2.832867014204, 0.667303016899, 2.2456651033079997]}, {"abc": [0.251246, 0.776761, 0.954631], "label": "Cu", "properties": {"magmom": 0.026}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [2.821211435726, 3.551295339848, 7.958235509212]}, {"abc": [0.752284, 0.898062, 0.730621], "label": "Cu", "properties": {"magmom": 0.011}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [8.447307514203999, 3.5848149831010003, 6.090786896691999]}, {"abc": [0.746532, 0.560295, 0.391987], "label": "Cu", "properties": {"magmom": 0.007}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [8.382718990692, 2.14737897739, 3.2677808101239996]}, {"abc": [0.751246, 0.223239, 0.045369], "label": "Cu", "properties": {"magmom": 0.028}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [8.435651935726, 0.700822660152, 0.37821649078799996]}, {"abc": [0.592147, 0.870405, 0.751633], "label": "O", "properties": {"magmom": -0.015}, "species": [{"element": "O", "occu": 1.0}], "xyz": [6.6491481975069995, 3.53518601101, 6.265952426116]}, {"abc": [0.595673, 0.535296, 0.399189], "label": "O", "properties": {"magmom": 0.005}, "species": [{"element": "O", "occu": 1.0}], "xyz": [6.688741231913, 2.086052679123, 3.327819937428]}, {"abc": [0.599499, 0.245117, 0.013592], "label": "O", "properties": {"magmom": -0.011}, "species": [{"element": "O", "occu": 1.0}], "xyz": [6.731702930619, 0.718915119931, 0.11330905558399999]}, {"abc": [0.095673, 0.464704, 0.600811], "label": "O", "properties": {"magmom": 0.005}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.0743007319129998, 2.166065320877, 5.0086320625719996]}, {"abc": [0.092147, 0.129595, 0.248367], "label": "O", "properties": {"magmom": -0.015}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.034707697507, 0.7169319889899999, 2.0704995738839997]}, {"abc": [0.099499, 0.754883, 0.986408], "label": "O", "properties": {"magmom": -0.013}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.117262430619, 3.533202880069, 8.223142944415999]}, {"abc": [0.900183, 0.896006, 0.717938], "label": "O", "properties": {"magmom": 0.005}, "species": [{"element": "O", "occu": 1.0}], "xyz": [10.108047785222999, 3.561230800888, 5.985055675976]}, {"abc": [0.903112, 0.579121, 0.353563], "label": "O", "properties": {"magmom": 0.02}, "species": [{"element": "O", "occu": 1.0}], "xyz": [10.140937177671999, 2.147473142108, 2.9474609784759997]}, {"abc": [0.905648, 0.208003, 0.088871], "label": "O", "properties": {"magmom": 0.026}, "species": [{"element": "O", "occu": 1.0}], "xyz": [10.169413619888, 0.7180717621739999, 0.740868825692]}, {"abc": [0.403112, 0.420879, 0.646437], "label": "O", "properties": {"magmom": 0.02}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.526496677672, 2.104644857892, 5.388991021524]}, {"abc": [0.400183, 0.103994, 0.282062], "label": "O", "properties": {"magmom": 0.005}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.493607285223, 0.690887199112, 2.351396324024]}, {"abc": [0.405648, 0.791997, 0.911129], "label": "O", "properties": {"magmom": 0.026}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.5549731198879995, 3.534046237826, 7.595583174308]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Orthorhombic", "hall": "C 2c -2", "number": 36, "point_group": "mm2", "symbol": "Cmc2_1", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_Al(CuO2)3\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   5.89947769\n_cell_length_b   5.89947769\n_cell_length_c   9.34140334\n_cell_angle_alpha   61.75150838\n_cell_angle_beta   61.75150838\n_cell_angle_gamma   27.91605288\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Al(CuO2)3\n_chemical_formula_sum   'Al1 Cu3 O6'\n_cell_volume   132.88330959\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  0.50000000  0.50000000  0.50000000  1.0\n  Cu  Cu1  1  0.17600000  0.17600000  0.64630300  1.0\n  Cu  Cu2  1  0.82400000  0.82400000  0.35369700  1.0\n  Cu  Cu3  1  0.50000000  0.50000000  0.00000000  1.0\n  O  O4  1  0.95887000  0.95887000  0.39767700  1.0\n  O  O5  1  0.63448100  0.63448100  0.03282200  1.0\n  O  O6  1  0.31891800  0.31891800  0.66638400  1.0\n  O  O7  1  0.04113000  0.04113000  0.60232300  1.0\n  O  O8  1  0.68108200  0.68108200  0.33361600  1.0\n  O  O9  1  0.36551900  0.36551900  0.96717800  1.0\n", "composition": {"Al": 1.0, "Cu": 3.0, "O": 6.0}, "description": "", "elements": ["Al", "Cu", "O"], "formula": "Al(CuO2)3", "identifiers": {"materials_project_id": "mp-1394351"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 3.9190137593640446, "energy_above_hull": 0.6523625706875009, "formation_energy_per_atom": -0.8431833050000002, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 6.0061068, "volume": 132.88330959211115}, "record_id": "mp-1394351", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.899477693311926, "alpha": 61.75150837668249, "b": 5.899477693311926, "beta": 61.75150837668249, "c": 9.341403343471365, "gamma": 27.916052881032787, "matrix": [[1.423019, 5.725282, 0.0], [-1.423019, 5.725282, 0.0], [0.0, 4.555773, 8.155167]], "pbc": [true, true, true], "volume": 132.88330959211115}, "properties": {}, "sites": [{"abc": [0.5, 0.5, 0.5], "label": "Al", "properties": {"magmom": -0.014}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 8.003168500000001, 4.0775835]}, {"abc": [0.176, 0.176, 0.646303], "label": "Cu", "properties": {"magmom": 0.44}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [0.0, 4.959709021219, 5.270708897601]}, {"abc": [0.824, 0.824, 0.353697], "label": "Cu", "properties": {"magmom": 0.44}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [0.0, 11.046627978780998, 2.884458102399]}, {"abc": [0.5, 0.5, 0.0], "label": "Cu", "properties": {"magmom": 0.596}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [0.0, 5.725282, 0.0]}, {"abc": [0.95887, 0.95887, 0.397677], "label": "O", "properties": {"magmom": 0.296}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 12.791328442001, 3.2431223470590003]}, {"abc": [0.634481, 0.634481, 0.032822], "label": "O", "properties": {"magmom": 0.973}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 7.41469487869, 0.267668891274]}, {"abc": [0.318918, 0.318918, 0.666384], "label": "O", "properties": {"magmom": 0.645}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 6.687685204584, 5.434472806128]}, {"abc": [0.04113, 0.04113, 0.602323], "label": "O", "properties": {"magmom": 0.296}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 3.2150085579990004, 4.912044652941001]}, {"abc": [0.681082, 0.681082, 0.333616], "label": "O", "properties": {"magmom": 0.645}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 9.318651795415999, 2.720694193872]}, {"abc": [0.365519, 0.365519, 0.967178], "label": "O", "properties": {"magmom": 0.973}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 8.59164212131, 7.8874981087260005]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Monoclinic", "hall": "-C 2y", "number": 12, "point_group": "2/m", "symbol": "C2/m", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_Al10(Cu2O7)3\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   6.00495104\n_cell_length_b   6.00495104\n_cell_length_c   14.35350907\n_cell_angle_alpha   85.64385878\n_cell_angle_beta   85.64385878\n_cell_angle_gamma   58.29917247\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Al10(Cu2O7)3\n_chemical_formula_sum   'Al10 Cu6 O21'\n_cell_volume   438.68985542\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  0.04057700  0.04057700  0.61443600  1.0\n  Al  Al1  1  0.33013700  0.33013700  0.28910900  1.0\n  Al  Al2  1  0.33997700  0.82547500  0.79886200  1.0\n  Al  Al3  1  0.65308300  0.15807200  0.46679600  1.0\n  Al  Al4  1  0.99891800  0.49713200  0.11731900  1.0\n  Al  Al5  1  0.82918300  0.82918300  0.80135600  1.0\n  Al  Al6  1  0.49598800  0.49598800  0.10844000  1.0\n  Al  Al7  1  0.82547500  0.33997700  0.79886200  1.0\n  Al  Al8  1  0.15807200  0.65308300  0.46679600  1.0\n  Al  Al9  1  0.49713200  0.99891800  0.11731900  1.0\n  Cu  Cu10  1  0.32013700  0.32013700  0.94437100  1.0\n  Cu  Cu11  1  0.63681800  0.63681800  0.50229300  1.0\n  Cu  Cu12  1  0.09816100  0.09816100  0.32385200  1.0\n  Cu  Cu13  1  0.98480800  0.98480800  0.98972700  1.0\n  Cu  Cu14  1  0.34128500  0.34128500  0.67794400  1.0\n  Cu  Cu15  1  0.63688100  0.63688100  0.31535100  1.0\n  O  O16  1  0.00372600  0.00372600  0.74795200  1.0\n  O  O17  1  0.33827500  0.33827500  0.41373200  1.0\n  O  O18  1  0.66549000  0.66549000  0.09169800  1.0\n  O  O19  1  0.82040200  0.30065100  0.91963400  1.0\n  O  O20  1  0.20937600  0.70833700  0.58022000  1.0\n  O  O21  1  0.45745400  0.00464700  0.24491500  1.0\n  O  O22  1  0.50559700  0.99165700  0.76327100  1.0\n  O  O23  1  0.80462200  0.31842100  0.40254100  1.0\n  O  O24  1  0.16082600  0.66456500  0.08101100  1.0\n  O  O25  1  0.50212100  0.50212100  0.75789400  1.0\n  O  O26  1  0.82042700  0.82042700  0.44485900  1.0\n  O  O27  1  0.19120400  0.19120400  0.06489200  1.0\n  O  O28  1  0.99165700  0.50559700  0.76327100  1.0\n  O  O29  1  0.31842100  0.80462200  0.40254100  1.0\n  O  O30  1  0.66456500  0.16082700  0.08101100  1.0\n  O  O31  1  0.30065100  0.82040200  0.91963400  1.0\n  O  O32  1  0.70833700  0.20937600  0.58022000  1.0\n  O  O33  1  0.00464700  0.45745400  0.24491500  1.0\n  O  O34  1  0.83298700  0.83298700  0.92215300  1.0\n  O  O35  1  0.20649400  0.20649400  0.59592200  1.0\n  O  O36  1  0.47984100  0.47984100  0.23176500  1.0\n", "composition": {"Al": 10.0, "Cu": 6.0, "O": 21.0}, "description": "", "elements": ["Al", "Cu", "O"], "formula": "Al10(Cu2O7)3", "identifiers": {"materials_project_id": "mp-1358345"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 3.7363136347626185, "energy_above_hull": 0.3234490122972984, "formation_energy_per_atom": -2.297559487972973, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 5.1681888, "volume": 438.6898554246398}, "record_id": "mp-1358345", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 6.004951042806262, "alpha": 85.64385878204502, "b": 6.004951042806262, "beta": 85.64385878204502, "c": 14.353509074547171, "gamma": 58.29917246526801, "matrix": [[2.92496, 5.24443, 0.0], [-2.92496, 5.24443, 0.0], [0.0, 1.248332, 14.299122]], "pbc": [true, true, true], "volume": 438.6898554246398}, "properties": {}, "sites": [{"abc": [0.040577, 0.040577, 0.614436], "label": "Al", "properties": {"magmom": 0.002}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 1.1926265929720001, 8.785895325192]}, {"abc": [0.330137, 0.330137, 0.289109], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 3.8236647900080003, 4.134004862298]}, {"abc": [0.339977, 0.825475, 0.798862], "label": "Al", "properties": {"magmom": 0.001}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-1.42006223008, 7.109376430544, 11.423025199164]}, {"abc": [0.653083, 0.158072, 0.466796], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.4478873745599998, 4.8367620009220005, 6.674772953112]}, {"abc": [0.998918, 0.497132, 0.117319], "label": "Al", "properties": {"magmom": 0.001}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.46770397856, 7.992382563408, 1.677558693918]}, {"abc": [0.829183, 0.829183, 0.801356], "label": "Al", "properties": {"magmom": -0.001}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 9.697542739572, 11.458687209432]}, {"abc": [0.495988, 0.495988, 0.10844], "label": "Al", "properties": {"magmom": 0.001}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 5.3377178157600005, 1.55059678968]}, {"abc": [0.825475, 0.339977, 0.798862], "label": "Al", "properties": {"magmom": 0.001}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.42006223008, 7.109376430544, 11.423025199164]}, {"abc": [0.158072, 0.653083, 0.466796], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-1.4478873745599998, 4.8367620009220005, 6.674772953112]}, {"abc": [0.497132, 0.998918, 0.117319], "label": "Al", "properties": {"magmom": 0.001}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-1.46770397856, 7.992382563408, 1.677558693918]}, {"abc": [0.320137, 0.320137, 0.944371], "label": "Cu", "properties": {"magmom": 0.274}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [0.0, 4.536760712992, 13.503676142262]}, {"abc": [0.636818, 0.636818, 0.502293], "label": "Cu", "properties": {"magmom": 0.264}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [0.0, 7.306523272756, 7.182348886746]}, {"abc": [0.098161, 0.098161, 0.323852], "label": "Cu", "properties": {"magmom": 0.463}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [0.0, 1.433871801324, 4.630799257944]}, {"abc": [0.984808, 0.984808, 0.989727], "label": "Cu", "properties": {"magmom": 0.646}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [0.0, 11.565021124244002, 14.152227119694]}, {"abc": [0.341285, 0.341285, 0.677944], "label": "Cu", "properties": {"magmom": 0.705}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [0.0, 4.425989774508, 9.694003965168001]}, {"abc": [0.636881, 0.636881, 0.315351], "label": "Cu", "properties": {"magmom": 0.627}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [0.0, 7.073818390192001, 4.509242421822]}, {"abc": [0.003726, 0.003726, 0.747952], "label": "O", "properties": {"magmom": -0.002}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 0.9727739084239999, 10.695056898144]}, {"abc": [0.338275, 0.338275, 0.413732], "label": "O", "properties": {"magmom": 0.003}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 4.064594011524, 5.916004343304]}, {"abc": [0.66549, 0.66549, 0.091698], "label": "O", "properties": {"magmom": 0.001}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 7.094700989136001, 1.311200889156]}, {"abc": [0.820402, 0.300651, 0.919634], "label": "O", "properties": {"magmom": 0.15}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.5202508849599998, 7.027292535278, 13.149958761348]}, {"abc": [0.209376, 0.708337, 0.58022], "label": "O", "properties": {"magmom": 0.055}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.4594409665599999, 5.53718878163, 8.29663656684]}, {"abc": [0.457454, 0.004647, 0.244915], "label": "O", "properties": {"magmom": 0.082}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.3244423627200002, 2.72919157921, 3.50206946463]}, {"abc": [0.505597, 0.991657, 0.763271], "label": "O", "properties": {"magmom": 0.068}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.4217060576000002, 8.805059409192001, 10.914105148062001]}, {"abc": [0.804622, 0.318421, 0.402541], "label": "O", "properties": {"magmom": 0.207}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.4221184769599997, 6.392225212102, 5.755982869002]}, {"abc": [0.160826, 0.664565, 0.081011], "label": "O", "properties": {"magmom": 0.036}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.4734164254399997, 4.429833945782001, 1.1583861723420001]}, {"abc": [0.502121, 0.502121, 0.757894], "label": "O", "properties": {"magmom": 0.047}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 6.212780204868, 10.837218769068]}, {"abc": [0.820427, 0.820427, 0.444859], "label": "O", "properties": {"magmom": 0.018}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 9.160675668408, 6.361093113798001]}, {"abc": [0.191204, 0.191204, 0.064892], "label": "O", "properties": {"magmom": 0.043}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 2.0865187475840004, 0.9278986248240001]}, {"abc": [0.991657, 0.505597, 0.763271], "label": "O", "properties": {"magmom": 0.068}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.4217060576000002, 8.805059409192001, 10.914105148062001]}, {"abc": [0.318421, 0.804622, 0.402541], "label": "O", "properties": {"magmom": 0.207}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.4221184769599997, 6.392225212102, 5.755982869002]}, {"abc": [0.664565, 0.160827, 0.081011], "label": "O", "properties": {"magmom": 0.036}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.4734135004799997, 4.429839190212, 1.1583861723420001]}, {"abc": [0.300651, 0.820402, 0.919634], "label": "O", "properties": {"magmom": 0.15}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.5202508849599998, 7.027292535278, 13.149958761348]}, {"abc": [0.708337, 0.209376, 0.58022], "label": "O", "properties": {"magmom": 0.055}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.4594409665599999, 5.53718878163, 8.29663656684]}, {"abc": [0.004647, 0.457454, 0.244915], "label": "O", "properties": {"magmom": 0.082}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.3244423627200002, 2.72919157921, 3.50206946463]}, {"abc": [0.832987, 0.832987, 0.922153], "label": "O", "properties": {"magmom": 0.348}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 9.888237123616001, 13.185978249666]}, {"abc": [0.206494, 0.206494, 0.595922], "label": "O", "properties": {"magmom": 0.188}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 2.909795158944, 8.521161380484]}, {"abc": [0.479841, 0.479841, 0.231765], "label": "O", "properties": {"magmom": 0.021}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 5.3223047372400005, 3.31403601033]}], "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_Al2(CuO2)3\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   5.89197154\n_cell_length_b   5.89197154\n_cell_length_c   8.83072911\n_cell_angle_alpha   60.35030658\n_cell_angle_beta   60.35030658\n_cell_angle_gamma   28.30028132\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Al2(CuO2)3\n_chemical_formula_sum   'Al2 Cu3 O6'\n_cell_volume   125.00142822\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  0.33439300  0.33439300  0.82744500  1.0\n  Al  Al1  1  0.66560700  0.66560700  0.17255500  1.0\n  Cu  Cu2  1  0.00000000  0.00000000  0.00000000  1.0\n  Cu  Cu3  1  0.66463400  0.66463400  0.67066800  1.0\n  Cu  Cu4  1  0.33536600  0.33536600  0.32933200  1.0\n  O  O5  1  0.79466700  0.79466700  0.72612400  1.0\n  O  O6  1  0.48142400  0.48142400  0.34304400  1.0\n  O  O7  1  0.14547600  0.14547600  0.03671800  1.0\n  O  O8  1  0.85452400  0.85452400  0.96328200  1.0\n  O  O9  1  0.51857600  0.51857600  0.65695600  1.0\n  O  O10  1  0.20533300  0.20533300  0.27387600  1.0\n", "composition": {"Al": 2.0, "Cu": 3.0, "O": 6.0}, "description": "", "elements": ["Al", "Cu", "O"], "formula": "Al2(CuO2)3", "identifiers": {"materials_project_id": "mp-1048148"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 4.524551644739605, "energy_above_hull": 0.3161122495454567, "formation_energy_per_atom": -1.7556627227272734, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 2.9653461, "volume": 125.0014282241083}, "record_id": "mp-1048148", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.891971539232772, "alpha": 60.35030658372154, "b": 5.891971539232772, "beta": 60.35030658372154, "c": 8.830729106976445, "gamma": 28.30028131574583, "matrix": [[1.440373, 5.7132, 0.0], [-1.440373, 5.7132, 0.0], [0.0, 4.50522, 7.595049]], "pbc": [true, true, true], "volume": 125.0014282241083}, "properties": {}, "sites": [{"abc": [0.334393, 0.334393, 0.827445], "label": "Al", "properties": {"magmom": -0.006}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 7.548729938099999, 6.284485319805]}, {"abc": [0.665607, 0.665607, 0.172555], "label": "Al", "properties": {"magmom": -0.006}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 8.3828900619, 1.310563680195]}, {"abc": [0.0, 0.0, 0.0], "label": "Cu", "properties": {"magmom": 0.285}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.664634, 0.664634, 0.670668], "label": "Cu", "properties": {"magmom": 0.406}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [0.0, 10.615880824559998, 5.093756322732]}, {"abc": [0.335366, 0.335366, 0.329332], "label": "Cu", "properties": {"magmom": 0.406}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [0.0, 5.315739175439999, 2.501292677268]}, {"abc": [0.794667, 0.794667, 0.726124], "label": "O", "properties": {"magmom": 0.179}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 12.351531376079999, 5.514947360076]}, {"abc": [0.481424, 0.481424, 0.343044], "label": "O", "properties": {"magmom": 0.569}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 7.0464318832799995, 2.605435989156]}, {"abc": [0.145476, 0.145476, 0.036718], "label": "O", "properties": {"magmom": 0.074}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 1.8276896343599998, 0.27887500918200003]}, {"abc": [0.854524, 0.854524, 0.963282], "label": "O", "properties": {"magmom": 0.074}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 14.103930365639998, 7.316173990818]}, {"abc": [0.518576, 0.518576, 0.656956], "label": "O", "properties": {"magmom": 0.569}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 8.885188116719998, 4.989613010844]}, {"abc": [0.205333, 0.205333, 0.273876], "label": "O", "properties": {"magmom": 0.179}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 3.580088623919999, 2.080101639924]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Monoclinic", "hall": "-C 2y", "number": 12, "point_group": "2/m", "symbol": "C2/m", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_Al2(CuO2)3\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   11.33983200\n_cell_length_b   2.86537300\n_cell_length_c   7.79951300\n_cell_angle_alpha   79.49514631\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   90.00000000\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Al2(CuO2)3\n_chemical_formula_sum   'Al4 Cu6 O12'\n_cell_volume   249.18079867\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  0.00331400  0.99981800  0.00789200  1.0\n  Al  Al1  1  0.99636500  0.67125100  0.66085300  1.0\n  Al  Al2  1  0.50331400  0.00018200  0.99210800  1.0\n  Al  Al3  1  0.49636500  0.32874900  0.33914700  1.0\n  Cu  Cu4  1  0.74511000  0.89569700  0.21175500  1.0\n  Cu  Cu5  1  0.74946200  0.21861600  0.55937700  1.0\n  Cu  Cu6  1  0.75407700  0.54782900  0.90222100  1.0\n  Cu  Cu7  1  0.25407700  0.45217100  0.09777900  1.0\n  Cu  Cu8  1  0.24946200  0.78138400  0.44062300  1.0\n  Cu  Cu9  1  0.24511000  0.10430300  0.78824500  1.0\n  O  O10  1  0.41571400  0.44157300  0.10867800  1.0\n  O  O11  1  0.40495300  0.78840100  0.41662300  1.0\n  O  O12  1  0.39859000  0.09510600  0.80330200  1.0\n  O  O13  1  0.89859000  0.90489400  0.19669800  1.0\n  O  O14  1  0.90495300  0.21159900  0.58337700  1.0\n  O  O15  1  0.91571400  0.55842700  0.89132200  1.0\n  O  O16  1  0.09557100  0.46270100  0.08392200  1.0\n  O  O17  1  0.09855500  0.76368400  0.47142800  1.0\n  O  O18  1  0.08453200  0.11626000  0.77326700  1.0\n  O  O19  1  0.58453200  0.88374000  0.22673300  1.0\n  O  O20  1  0.59855500  0.23631600  0.52857200  1.0\n  O  O21  1  0.59557100  0.53729900  0.91607800  1.0\n", "composition": {"Al": 4.0, "Cu": 6.0, "O": 12.0}, "description": "", "elements": ["Al", "Cu", "O"], "formula": "Al2(CuO2)3", "identifiers": {"materials_project_id": "mp-1329157"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 4.539478327975498, "energy_above_hull": 0.3139417281818204, "formation_energy_per_atom": -1.7578332440909101, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 5.9461791, "volume": 249.1807986749095}, "record_id": "mp-1329157", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 11.339832, "alpha": 79.49514631292385, "b": 2.865373, "beta": 90.0, "c": 7.799513000086929, "gamma": 90.0, "matrix": [[11.339832, 0.0, 0.0], [0.0, 2.865373, 0.0], [0.0, 1.421998, 7.668789]], "pbc": [true, true, true], "volume": 249.1807986749095}, "properties": {}, "sites": [{"abc": [0.003314, 0.999818, 0.007892], "label": "Al", "properties": {"magmom": -0.006}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.037580203248, 2.87607391033, 0.060522082788]}, {"abc": [0.996365, 0.671251, 0.660853], "label": "Al", "properties": {"magmom": -0.005}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [11.29861171068, 2.863116135917, 5.067942217017]}, {"abc": [0.503314, 0.000182, 0.992108], "label": "Al", "properties": {"magmom": -0.006}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [5.7074962032480006, 1.4112970896700001, 7.608266917212]}, {"abc": [0.496365, 0.328749, 0.339147], "label": "Al", "properties": {"magmom": -0.005}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [5.62869571068, 1.424254864083, 2.600846782983]}, {"abc": [0.74511, 0.895697, 0.211755], "label": "Cu", "properties": {"magmom": 0.387}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [8.44942222152, 2.867621186471, 1.6239044146950001]}, {"abc": [0.749462, 0.218616, 0.559377], "label": "Cu", "properties": {"magmom": 0.428}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [8.498773170383998, 1.4218493590140002, 4.289744184453]}, {"abc": [0.754077, 0.547829, 0.902221], "label": "Cu", "properties": {"magmom": 0.318}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [8.551106495064, 2.852690882775, 6.918942480369001]}, {"abc": [0.254077, 0.452171, 0.097779], "label": "Cu", "properties": {"magmom": 0.318}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [2.8811904950639997, 1.4346801172249999, 0.749846519631]}, {"abc": [0.249462, 0.781384, 0.440623], "label": "Cu", "properties": {"magmom": 0.428}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [2.8288571703839995, 2.865521640986, 3.379044815547]}, {"abc": [0.24511, 0.104303, 0.788245], "label": "Cu", "properties": {"magmom": 0.387}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [2.7795062215199997, 1.419749813529, 6.044884585305]}, {"abc": [0.415714, 0.441573, 0.108678], "label": "O", "properties": {"magmom": 0.086}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.714126920048, 1.419811250373, 0.833428650942]}, {"abc": [0.404953, 0.788401, 0.416623], "label": "O", "properties": {"magmom": 0.169}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.592098987896, 2.851500011327, 3.1949938795470003]}, {"abc": [0.39859, 0.095106, 0.803302], "label": "O", "properties": {"magmom": 0.547}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.51994363688, 1.4148080019340001, 6.160353541278]}, {"abc": [0.89859, 0.904894, 0.196698], "label": "O", "properties": {"magmom": 0.547}, "species": [{"element": "O", "occu": 1.0}], "xyz": [10.18985963688, 2.872562998066, 1.5084354587220001]}, {"abc": [0.904953, 0.211599, 0.583377], "label": "O", "properties": {"magmom": 0.169}, "species": [{"element": "O", "occu": 1.0}], "xyz": [10.262014987896, 1.4358709886730001, 4.473795120453]}, {"abc": [0.915714, 0.558427, 0.891322], "label": "O", "properties": {"magmom": 0.086}, "species": [{"element": "O", "occu": 1.0}], "xyz": [10.384042920048, 2.867559749627, 6.835360349058]}, {"abc": [0.095571, 0.462701, 0.083922], "label": "O", "properties": {"magmom": 0.131}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.083759084072, 1.445147868629, 0.643580110458]}, {"abc": [0.098555, 0.763684, 0.471428], "label": "O", "properties": {"magmom": 0.573}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.11759714276, 2.858609187276, 3.6152818606920003]}, {"abc": [0.084532, 0.11626, 0.773267], "label": "O", "properties": {"magmom": 0.093}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.9585786786239999, 1.4327123924460001, 5.930021463663]}, {"abc": [0.584532, 0.88374, 0.226733], "label": "O", "properties": {"magmom": 0.093}, "species": [{"element": "O", "occu": 1.0}], "xyz": [6.628494678624, 2.8546586075539997, 1.738767536337]}, {"abc": [0.598555, 0.236316, 0.528572], "label": "O", "properties": {"magmom": 0.573}, "species": [{"element": "O", "occu": 1.0}], "xyz": [6.787513142759999, 1.428761812724, 4.053507139308]}, {"abc": [0.595571, 0.537299, 0.916078], "label": "O", "properties": {"magmom": 0.131}, "species": [{"element": "O", "occu": 1.0}], "xyz": [6.7536750840719995, 2.842223131371, 7.025208889542]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Monoclinic", "hall": "P 2yb", "number": 4, "point_group": "2", "symbol": "P2_1", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_Al2CuO4\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   5.70083425\n_cell_length_b   5.70083142\n_cell_length_c   5.70083060\n_cell_angle_alpha   59.99997723\n_cell_angle_beta   59.99998966\n_cell_angle_gamma   59.99999673\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Al2CuO4\n_chemical_formula_sum   'Al4 Cu2 O8'\n_cell_volume   131.00854749\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  Cu  Cu4  1  0.12500000  0.12500000  0.12500000  1.0\n  Cu  Cu5  1  0.87500000  0.87500000  0.87500000  1.0\n  O  O6  1  0.73554453  0.73554453  0.73554453  1.0\n  O  O7  1  0.26445447  0.26445547  0.70663560  1.0\n  O  O8  1  0.26445547  0.70663560  0.26445547  1.0\n  O  O9  1  0.70663560  0.26445547  0.26445547  1.0\n  O  O10  1  0.73554453  0.29336440  0.73554453  1.0\n  O  O11  1  0.29336440  0.73554453  0.73554453  1.0\n  O  O12  1  0.26445547  0.26445547  0.26445547  1.0\n  O  O13  1  0.73554553  0.73554453  0.29336440  1.0\n", "composition": {"Al": 4.0, "Cu": 2.0, "O": 8.0}, "description": "", "elements": ["Al", "Cu", "O"], "formula": "Al2CuO4", "identifiers": {"materials_project_id": "mp-27719"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 4.601210142999899, "energy_above_hull": 0.06296007642857226, "formation_energy_per_atom": -2.653946341428571, "is_stable": false, "ordering": "Unknown", "theoretical": false, "total_magnetization": 2.0000004, "volume": 131.00854748787663}, "record_id": "mp-27719", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.700834245365215, "alpha": 59.999977234554855, "b": 5.700831422283311, "beta": 59.99998966312059, "c": 5.700830600000433, "gamma": 59.99999672783858, "matrix": [[4.93706776, 0.0, 2.85041629], [1.64568859, 4.6547089, 2.85041629], [1.99e-06, 9.9e-07, 5.7008306]], "pbc": [true, true, true], "volume": 131.0085474878766}, "properties": {}, "sites": [{"abc": [0.5, 0.0, 0.5], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [2.468534875, 4.95e-07, 4.275623445]}, {"abc": [0.0, 0.5, 0.5], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.82284529, 2.327354945, 4.275623445]}, {"abc": [0.5, 0.5, 0.0], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [3.2913781749999997, 2.32735445, 2.85041629]}, {"abc": [0.5, 0.5, 0.5], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [3.29137917, 2.327354945, 5.70083159]}, {"abc": [0.125, 0.125, 0.125], "label": "Cu", "properties": {}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [0.8228447925, 0.58183873625, 1.4252078975]}, {"abc": [0.875, 0.875, 0.875], "label": "Cu", "properties": {}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [5.7599135475, 4.0728711537499995, 9.9764552825]}, {"abc": [0.73554453, 0.73554453, 0.73554453], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.8419118892988795, 3.4237463983264016, 8.386430984951405]}, {"abc": [0.26445447, 0.26445547, 0.7066356], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.7408423935718182, 1.2309639294319272, 5.536023360448283]}, {"abc": [0.26445547, 0.7066356, 0.26445547], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.4685372453668366, 3.2891832781877555, 4.275629640714913]}, {"abc": [0.7066356, 0.26445547, 0.26445547], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.9239197146367286, 1.2309634916735985, 4.275629640714913]}, {"abc": [0.73554453, 0.2933644, 0.73554453], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.114221094633163, 1.3655266118122449, 7.126033539285087]}, {"abc": [0.2933644, 0.73554453, 0.73554453], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.658838625363271, 3.4237463983264016, 7.126033539285087]}, {"abc": [0.26445547, 0.26445547, 0.26445547], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.7408464507011199, 1.2309634916735985, 3.0152321950485947]}, {"abc": [0.73554553, 0.73554453, 0.2933644], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.841915946428181, 3.423745960568073, 5.865639819551718]}], "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_Al2CuO4\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   5.74969531\n_cell_length_b   5.74969531\n_cell_length_c   14.18636500\n_cell_angle_alpha   90.00000000\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   119.99999203\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Al2CuO4\n_chemical_formula_sum   'Al12 Cu6 O24'\n_cell_volume   406.15467617\n_cell_formula_units_Z   6\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  0.83092200  0.16907800  0.83282000  1.0\n  Al  Al1  1  0.83092200  0.66184400  0.83282000  1.0\n  Al  Al2  1  0.16574300  0.83425700  0.49908500  1.0\n  Al  Al3  1  0.33815600  0.16907800  0.83282000  1.0\n  Al  Al4  1  0.33333300  0.66666700  0.71201600  1.0\n  Al  Al5  1  0.33333300  0.66666700  0.33391600  1.0\n  Al  Al6  1  0.16574300  0.33148600  0.49908500  1.0\n  Al  Al7  1  0.49885100  0.50114900  0.16727700  1.0\n  Al  Al8  1  0.66851400  0.83425700  0.49908500  1.0\n  Al  Al9  1  0.49885100  0.99770200  0.16727700  1.0\n  Al  Al10  1  0.00229800  0.50114900  0.16727700  1.0\n  Al  Al11  1  0.00000000  0.00000000  0.04218300  1.0\n  Cu  Cu12  1  0.33333300  0.66666700  0.95938200  1.0\n  Cu  Cu13  1  0.66666700  0.33333300  0.99746300  1.0\n  Cu  Cu14  1  0.66666700  0.33333300  0.62280600  1.0\n  Cu  Cu15  1  0.00000000  0.00000000  0.29262100  1.0\n  Cu  Cu16  1  0.00000000  0.00000000  0.66232700  1.0\n  Cu  Cu17  1  0.66666700  0.33333300  0.37555400  1.0\n  O  O18  1  0.51414900  0.48585100  0.90613600  1.0\n  O  O19  1  0.66666700  0.33333300  0.76249000  1.0\n  O  O20  1  0.51414900  0.02829700  0.90613600  1.0\n  O  O21  1  0.97170300  0.48585100  0.90613600  1.0\n  O  O22  1  0.84696300  0.15303700  0.57193900  1.0\n  O  O23  1  0.67750700  0.83875400  0.75928000  1.0\n  O  O24  1  0.00000000  0.00000000  0.90938500  1.0\n  O  O25  1  0.00000000  0.00000000  0.43048800  1.0\n  O  O26  1  0.84696300  0.69392700  0.57193900  1.0\n  O  O27  1  0.16124600  0.32249300  0.75928000  1.0\n  O  O28  1  0.30607300  0.15303700  0.57193900  1.0\n  O  O29  1  0.16124600  0.83875400  0.75928000  1.0\n  O  O30  1  0.04271600  0.52135800  0.42368500  1.0\n  O  O31  1  0.18685600  0.81314400  0.24627000  1.0\n  O  O32  1  0.33333300  0.66666700  0.58263900  1.0\n  O  O33  1  0.47864200  0.95728400  0.42368500  1.0\n  O  O34  1  0.33333300  0.66666700  0.09824100  1.0\n  O  O35  1  0.18685600  0.37371200  0.24627000  1.0\n  O  O36  1  0.62628800  0.81314400  0.24627000  1.0\n  O  O37  1  0.47864200  0.52135800  0.42368500  1.0\n  O  O38  1  0.33770800  0.16885400  0.09014200  1.0\n  O  O39  1  0.66666700  0.33333300  0.22872200  1.0\n  O  O40  1  0.83114600  0.66229200  0.09014200  1.0\n  O  O41  1  0.83114600  0.16885400  0.09014200  1.0\n", "composition": {"Al": 12.0, "Cu": 6.0, "O": 24.0}, "description": "", "elements": ["Al", "Cu", "O"], "formula": "Al2CuO4", "identifiers": {"materials_project_id": "mp-34728"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 4.452475075785148, "energy_above_hull": 0.05930518119047612, "formation_energy_per_atom": -2.6576012366666673, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 6.0378445, "volume": 406.1546761704925}, "record_id": "mp-34728", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.74969530714698, "alpha": 90.0, "b": 5.74969530714698, "beta": 90.0, "c": 14.186365, "gamma": 119.99999202761445, "matrix": [[2.874848, -4.979382, 0.0], [2.874848, 4.979382, 0.0], [0.0, 0.0, 14.186365]], "pbc": [true, true, true], "volume": 406.1546761704925}, "properties": {}, "sites": [{"abc": [0.830922, 0.169078, 0.83282], "label": "Al", "properties": {"magmom": -0.002}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [2.874848, -3.295574100408001, 11.8146884993]}, {"abc": [0.830922, 0.661844, 0.83282], "label": "Al", "properties": {"magmom": -0.002}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [4.2914753495680005, -0.8419039497960008, 11.8146884993]}, {"abc": [0.165743, 0.834257, 0.499085], "label": "Al", "properties": {"magmom": -0.003}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [2.874848, 3.3287865783480006, 7.080201976025]}, {"abc": [0.338156, 0.169078, 0.83282], "label": "Al", "properties": {"magmom": -0.002}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.458220650432, -0.841903949796, 11.8146884993]}, {"abc": [0.333333, 0.666667, 0.712016], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [2.874848, 1.659797319588, 10.10091886184]}, {"abc": [0.333333, 0.666667, 0.333916], "label": "Al", "properties": {"magmom": -0.001}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [2.874848, 1.659797319588, 4.73705425534]}, {"abc": [0.165743, 0.331486, 0.499085], "label": "Al", "properties": {"magmom": -0.003}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.429457796192, 0.825297710826, 7.080201976025]}, {"abc": [0.498851, 0.501149, 0.167277], "label": "Al", "properties": {"magmom": -0.001}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [2.874848, 0.01144261983599959, 2.3730525781050003]}, {"abc": [0.668514, 0.834257, 0.499085], "label": "Al", "properties": {"magmom": -0.003}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [4.3202382038080005, 0.8252977108260002, 7.080201976025]}, {"abc": [0.498851, 0.997702, 0.167277], "label": "Al", "properties": {"magmom": -0.001}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [4.302362398944, 2.483969690082, 2.3730525781050003]}, {"abc": [0.002298, 0.501149, 0.167277], "label": "Al", "properties": {"magmom": -0.001}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.447333601056, 2.4839696900819996, 2.3730525781050003]}, {"abc": [0.0, 0.0, 0.042183], "label": "Al", "properties": {"magmom": 0.001}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 0.0, 0.598423434795]}, {"abc": [0.333333, 0.666667, 0.959382], "label": "Cu", "properties": {"magmom": 0.502}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [2.874848, 1.659797319588, 13.610143226429999]}, {"abc": [0.666667, 0.333333, 0.997463], "label": "Cu", "properties": {"magmom": 0.763}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [2.874848, -1.659797319588, 14.150374191995]}, {"abc": [0.666667, 0.333333, 0.622806], "label": "Cu", "properties": {"magmom": 0.558}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [2.874848, -1.659797319588, 8.835353240189999]}, {"abc": [0.0, 0.0, 0.292621], "label": "Cu", "properties": {"magmom": 0.583}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [0.0, 0.0, 4.151228312665]}, {"abc": [0.0, 0.0, 0.662327], "label": "Cu", "properties": {"magmom": 0.726}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [0.0, 0.0, 9.396012571355]}, {"abc": [0.666667, 0.333333, 0.375554], "label": "Cu", "properties": {"magmom": 0.545}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [2.874848, -1.659797319588, 5.32774612121]}, {"abc": [0.514149, 0.485851, 0.906136], "label": "O", "properties": {"magmom": 0.189}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.874848, -0.14090655183599976, 12.85477603564]}, {"abc": [0.666667, 0.333333, 0.76249], "label": "O", "properties": {"magmom": 0.038}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.874848, -1.659797319588, 10.81696144885]}, {"abc": [0.514149, 0.028297, 0.906136], "label": "O", "properties": {"magmom": 0.189}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.5594497982079998, -2.4192427034639996, 12.85477603564]}, {"abc": [0.971703, 0.485851, 0.906136], "label": "O", "properties": {"magmom": 0.189}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.190246201792, -2.419242703464, 12.85477603564]}, {"abc": [0.846963, 0.153037, 0.571939], "label": "O", "properties": {"magmom": 0.201}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.874848, -3.455322633732, 8.113735411735]}, {"abc": [0.677507, 0.838754, 0.75928], "label": "O", "properties": {"magmom": 0.052}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.359019903328, 0.8029104093539998, 10.771423217199999]}, {"abc": [0.0, 0.0, 0.909385], "label": "O", "properties": {"magmom": -0.001}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 0.0, 12.900867535525]}, {"abc": [0.0, 0.0, 0.430488], "label": "O", "properties": {"magmom": 0.089}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 0.0, 6.10705989612]}, {"abc": [0.846963, 0.693927, 0.571939], "label": "O", "properties": {"magmom": 0.201}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.42982453472, -0.762024703752, 8.113735411735]}, {"abc": [0.161246, 0.322493, 0.75928], "label": "O", "properties": {"magmom": 0.052}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.390676096672, 0.802910409354, 10.771423217199999]}, {"abc": [0.306073, 0.153037, 0.571939], "label": "O", "properties": {"magmom": 0.201}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.31987146528, -0.7620247037519998, 8.113735411735]}, {"abc": [0.161246, 0.838754, 0.75928], "label": "O", "properties": {"magmom": 0.052}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.874848, 3.373571140056, 10.771423217199999]}, {"abc": [0.042716, 0.521358, 0.423685], "label": "O", "properties": {"magmom": 0.065}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.621627010752, 2.383341359244, 6.010550055025]}, {"abc": [0.186856, 0.813144, 0.24627], "label": "O", "properties": {"magmom": 0.06}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.874848, 3.1185271940159995, 3.49367610855]}, {"abc": [0.333333, 0.666667, 0.582639], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.874848, 1.659797319588, 8.265529517235]}, {"abc": [0.478642, 0.957284, 0.423685], "label": "O", "properties": {"magmom": 0.066}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.128068989248, 2.383341359244, 6.010550055025]}, {"abc": [0.333333, 0.666667, 0.098241], "label": "O", "properties": {"magmom": 0.041}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.874848, 1.659797319588, 1.393682683965]}, {"abc": [0.186856, 0.373712, 0.24627], "label": "O", "properties": {"magmom": 0.06}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.6115477936640001, 0.930427402992, 3.49367610855]}, {"abc": [0.626288, 0.813144, 0.24627], "label": "O", "properties": {"magmom": 0.059}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.138148206336, 0.9304274029919997, 3.49367610855]}, {"abc": [0.478642, 0.521358, 0.423685], "label": "O", "properties": {"magmom": 0.065}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.874848, 0.21269928151200013, 6.010550055025]}, {"abc": [0.337708, 0.168854, 0.090142], "label": "O", "properties": {"magmom": 0.051}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.456288752576, -0.8407885682280001, 1.27878731383]}, {"abc": [0.666667, 0.333333, 0.228722], "label": "O", "properties": {"magmom": 0.006}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.874848, -1.659797319588, 3.2447337755300003]}, {"abc": [0.831146, 0.662292, 0.090142], "label": "O", "properties": {"magmom": 0.051}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.293407247424, -0.8407885682280005, 1.27878731383]}, {"abc": [0.831146, 0.168854, 0.090142], "label": "O", "properties": {"magmom": 0.051}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.874848, -3.2978048635440005, 1.27878731383]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Trigonal", "hall": "P 3 -2\"", "number": 156, "point_group": "3m", "symbol": "P3m1", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_Al2CuO4\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   5.74962485\n_cell_length_b   5.74962485\n_cell_length_c   19.24040982\n_cell_angle_alpha   80.98534829\n_cell_angle_beta   80.98534829\n_cell_angle_gamma   60.01260201\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Al2CuO4\n_chemical_formula_sum   'Al16 Cu8 O32'\n_cell_volume   541.81501138\n_cell_formula_units_Z   8\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  0.37778800  0.37778800  0.87418800  1.0\n  Al  Al1  1  0.87021300  0.37789800  0.87419000  1.0\n  Al  Al2  1  0.37789800  0.87021300  0.87419000  1.0\n  Al  Al3  1  0.12559500  0.12559500  0.62456600  1.0\n  Al  Al4  1  0.62620400  0.12545700  0.62439900  1.0\n  Al  Al5  1  0.34655200  0.34655200  0.46965200  1.0\n  Al  Al6  1  0.12545700  0.62620400  0.62439900  1.0\n  Al  Al7  1  0.00078100  0.00078100  0.50258700  1.0\n  Al  Al8  1  0.37723800  0.87058400  0.37512600  1.0\n  Al  Al9  1  0.90562900  0.90562900  0.78466400  1.0\n  Al  Al10  1  0.87058400  0.37723800  0.37512600  1.0\n  Al  Al11  1  0.62588000  0.62588000  0.12457700  1.0\n  Al  Al12  1  0.12172400  0.62640000  0.12491000  1.0\n  Al  Al13  1  0.74808600  0.74808600  0.24968600  1.0\n  Al  Al14  1  0.62640000  0.12172400  0.12491000  1.0\n  Al  Al15  1  0.15651400  0.15651400  0.03140000  1.0\n  Cu  Cu16  1  0.84297000  0.84297000  0.96909300  1.0\n  Cu  Cu17  1  0.50038200  0.50038200  0.99760100  1.0\n  Cu  Cu18  1  0.59423300  0.59423300  0.71566100  1.0\n  Cu  Cu19  1  0.25136500  0.25136500  0.74603500  1.0\n  Cu  Cu20  1  0.87063300  0.87063300  0.37561700  1.0\n  Cu  Cu21  1  0.09198400  0.09198400  0.22191500  1.0\n  Cu  Cu22  1  0.65732000  0.65732000  0.53206200  1.0\n  Cu  Cu23  1  0.40591100  0.40591100  0.27836600  1.0\n  O  O24  1  0.67516300  0.21842400  0.92915800  1.0\n  O  O25  1  0.56044800  0.56044800  0.82090100  1.0\n  O  O26  1  0.21842400  0.67516300  0.92915800  1.0\n  O  O27  1  0.67594300  0.67594300  0.92889400  1.0\n  O  O28  1  0.06615100  0.06615100  0.81922700  1.0\n  O  O29  1  0.42571200  0.97149100  0.67678000  1.0\n  O  O30  1  0.54915200  0.06689400  0.81908600  1.0\n  O  O31  1  0.31205400  0.31205400  0.56490600  1.0\n  O  O32  1  0.18902700  0.18902700  0.93178800  1.0\n  O  O33  1  0.97149100  0.42571200  0.67678000  1.0\n  O  O34  1  0.06689400  0.54915200  0.81908600  1.0\n  O  O35  1  0.42635200  0.42635200  0.67617900  1.0\n  O  O36  1  0.83309000  0.83309000  0.56873200  1.0\n  O  O37  1  0.19427400  0.70660400  0.44211600  1.0\n  O  O38  1  0.26779900  0.83503000  0.56819800  1.0\n  O  O39  1  0.93770700  0.93770700  0.68744100  1.0\n  O  O40  1  0.06276500  0.06276500  0.32874000  1.0\n  O  O41  1  0.70660400  0.19427400  0.44211600  1.0\n  O  O42  1  0.83503000  0.26779900  0.56819800  1.0\n  O  O43  1  0.18165300  0.18165300  0.43846900  1.0\n  O  O44  1  0.91685400  0.47649700  0.18398600  1.0\n  O  O45  1  0.57675100  0.57675100  0.31724700  1.0\n  O  O46  1  0.02618100  0.56400200  0.31325300  1.0\n  O  O47  1  0.80931000  0.80931000  0.07328400  1.0\n  O  O48  1  0.68389800  0.68389800  0.42821200  1.0\n  O  O49  1  0.47649700  0.91685400  0.18398600  1.0\n  O  O50  1  0.56400200  0.02618100  0.31325300  1.0\n  O  O51  1  0.91840100  0.91840100  0.18409100  1.0\n  O  O52  1  0.31323200  0.31323200  0.06715900  1.0\n  O  O53  1  0.80611100  0.31382600  0.06699500  1.0\n  O  O54  1  0.44186500  0.44186500  0.17066500  1.0\n  O  O55  1  0.31382600  0.80611100  0.06699500  1.0\n", "composition": {"Al": 16.0, "Cu": 8.0, "O": 32.0}, "description": "", "elements": ["Al", "Cu", "O"], "formula": "Al2CuO4", "identifiers": {"materials_project_id": "mp-530977"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 4.450211565630352, "energy_above_hull": 0.05746075660714389, "formation_energy_per_atom": -2.65944566125, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 7.9998089, "volume": 541.8150113818406}, "record_id": "mp-530977", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.749624850338064, "alpha": 80.98534828865903, "b": 5.749624850338064, "beta": 80.98534828865903, "c": 19.240409817852065, "gamma": 60.012602008078524, "matrix": [[2.87536, 4.979005, 0.0], [-2.87536, 4.979005, 0.0], [0.0, 3.481323, 18.922837]], "pbc": [true, true, true], "volume": 541.8150113818406}, "properties": {}, "sites": [{"abc": [0.377788, 0.377788, 0.874188], "label": "Al", "properties": {"magmom": -0.002}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 6.805347472604, 16.542117031356]}, {"abc": [0.870213, 0.377898, 0.87419], "label": "Al", "properties": {"magmom": -0.002}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.4155828583999999, 9.257688662925, 16.54215487703]}, {"abc": [0.377898, 0.870213, 0.87419], "label": "Al", "properties": {"magmom": -0.002}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-1.4155828583999999, 9.257688662925, 16.54215487703]}, {"abc": [0.125595, 0.125595, 0.624566], "label": "Al", "properties": {"magmom": -0.002}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 3.4249922467680003, 11.818560613742]}, {"abc": [0.626204, 0.125457, 0.624399], "label": "Al", "properties": {"magmom": -0.002}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.43982789392, 5.916258477182, 11.815400499963001]}, {"abc": [0.346552, 0.346552, 0.469652], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 5.0859785911160005, 8.887148242724]}, {"abc": [0.125457, 0.626204, 0.624399], "label": "Al", "properties": {"magmom": -0.002}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-1.43982789392, 5.916258477182, 11.815400499963001]}, {"abc": [0.000781, 0.000781, 0.502587], "label": "Al", "properties": {"magmom": -0.001}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 1.757444888411, 9.510371879319]}, {"abc": [0.377238, 0.870584, 0.375126], "label": "Al", "properties": {"magmom": -0.003}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-1.4185473545600003, 7.518846748808, 7.098448152462001]}, {"abc": [0.905629, 0.905629, 0.784664], "label": "Al", "properties": {"magmom": 0.001}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 11.749931468762, 14.848068971768]}, {"abc": [0.870584, 0.377238, 0.375126], "label": "Al", "properties": {"magmom": -0.003}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.4185473545600003, 7.518846748808, 7.098448152462001]}, {"abc": [0.62588, 0.62588, 0.124577], "label": "Al", "properties": {"magmom": -0.001}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 6.666212074171, 2.357350264949]}, {"abc": [0.121724, 0.6264, 0.12491], "label": "Al", "properties": {"magmom": -0.001}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-1.45112518336, 4.159765192549999, 2.36365156967]}, {"abc": [0.748086, 0.748086, 0.249686], "label": "Al", "properties": {"magmom": -0.003}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 8.318685483438, 4.724767479182]}, {"abc": [0.6264, 0.121724, 0.12491], "label": "Al", "properties": {"magmom": -0.001}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.45112518336, 4.159765192549999, 2.36365156967]}, {"abc": [0.156514, 0.156514, 0.0314], "label": "Al", "properties": {"magmom": 0.001}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 1.6678815193399998, 0.5941770818]}, {"abc": [0.84297, 0.84297, 0.969093], "label": "Cu", "properties": {"magmom": 0.512}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [0.0, 11.768029439739, 18.337988876841]}, {"abc": [0.500382, 0.500382, 0.997601], "label": "Cu", "properties": {"magmom": 0.738}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [0.0, 8.455780265943, 18.877441114037]}, {"abc": [0.594233, 0.594233, 0.715661], "label": "Cu", "properties": {"magmom": 0.508}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [0.0, 8.408825255833, 13.542336450257]}, {"abc": [0.251365, 0.251365, 0.746035], "label": "Cu", "properties": {"magmom": 0.705}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [0.0, 5.100283987955001, 14.117098701295001]}, {"abc": [0.870633, 0.870633, 0.375617], "label": "Cu", "properties": {"magmom": 0.769}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [0.0, 9.977416221621, 7.107739265429]}, {"abc": [0.091984, 0.091984, 0.221915], "label": "Cu", "properties": {"magmom": 0.572}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [0.0, 1.688535385385, 4.199261372855]}, {"abc": [0.65732, 0.65732, 0.532062], "label": "Cu", "properties": {"magmom": 0.502}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [0.0, 8.397878811226, 10.068122499894]}, {"abc": [0.405911, 0.405911, 0.278366], "label": "Cu", "properties": {"magmom": 0.562}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [0.0, 5.011147755328, 5.2674744443420005]}, {"abc": [0.675163, 0.218424, 0.929158], "label": "O", "properties": {"magmom": 0.189}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.31328905104, 7.683873256969, 17.582305381246]}, {"abc": [0.560448, 0.560448, 0.820901], "label": "O", "properties": {"magmom": 0.035}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 8.438768320503, 15.533775816137]}, {"abc": [0.218424, 0.675163, 0.929158], "label": "O", "properties": {"magmom": 0.189}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.31328905104, 7.683873256969, 17.582305381246]}, {"abc": [0.675943, 0.675943, 0.928894], "label": "O", "properties": {"magmom": 0.186}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 9.964827200192, 17.577309752278]}, {"abc": [0.066151, 0.066151, 0.819227], "label": "O", "properties": {"magmom": 0.051}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 3.510726116831, 15.502098986999002]}, {"abc": [0.425712, 0.971491, 0.67678], "label": "O", "properties": {"magmom": 0.175}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.5693111054400002, 9.312770502955, 12.806597624860002]}, {"abc": [0.549152, 0.066894, 0.819086], "label": "O", "properties": {"magmom": 0.049}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.38666536288, 5.918799045008, 15.499430866982001]}, {"abc": [0.312054, 0.312054, 0.564906], "label": "O", "properties": {"magmom": 0.005}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 5.074057103178, 10.689624158322001]}, {"abc": [0.189027, 0.189027, 0.931788], "label": "O", "properties": {"magmom": -0.001}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 5.126187751794, 17.632072442556]}, {"abc": [0.971491, 0.425712, 0.67678], "label": "O", "properties": {"magmom": 0.175}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.5693111054400002, 9.312770502955, 12.806597624860002]}, {"abc": [0.066894, 0.549152, 0.819086], "label": "O", "properties": {"magmom": 0.049}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.38666536288, 5.918799045008, 15.499430866982001]}, {"abc": [0.426352, 0.426352, 0.676179], "label": "O", "properties": {"magmom": 0.173}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 6.599614984337, 12.795224999823]}, {"abc": [0.83309, 0.83309, 0.568732], "label": "O", "properties": {"magmom": 0.036}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 10.275858343336, 10.762022932684001]}, {"abc": [0.194274, 0.706604, 0.442116], "label": "O", "properties": {"magmom": 0.06}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.4731331888000003, 6.024624665857999, 8.366089003092]}, {"abc": [0.267799, 0.83503, 0.568198], "label": "O", "properties": {"magmom": 0.059}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.6309933281600002, 7.469071871099, 10.751918137726001]}, {"abc": [0.937707, 0.937707, 0.687441], "label": "O", "properties": {"magmom": 0.001}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 11.730899847513, 13.008333990117]}, {"abc": [0.062765, 0.062765, 0.32874], "label": "O", "properties": {"magmom": 0.112}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 1.76946462067, 6.22069343538]}, {"abc": [0.706604, 0.194274, 0.442116], "label": "O", "properties": {"magmom": 0.06}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.4731331888000003, 6.024624665857999, 8.366089003092]}, {"abc": [0.83503, 0.267799, 0.568198], "label": "O", "properties": {"magmom": 0.059}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.6309933281600002, 7.469071871099, 10.751918137726001]}, {"abc": [0.181653, 0.181653, 0.438469], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 3.335354605017, 8.297077416553]}, {"abc": [0.916854, 0.476497, 0.183986], "label": "O", "properties": {"magmom": 0.081}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.26618490352, 7.578016289232999, 3.4815370882820003]}, {"abc": [0.576751, 0.576751, 0.317247], "label": "O", "properties": {"magmom": 0.063}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 6.847731503291, 6.003213269739001]}, {"abc": [0.026181, 0.564002, 0.313253], "label": "O", "properties": {"magmom": 0.212}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.5464289905600002, 4.029058981634, 5.927635458761]}, {"abc": [0.80931, 0.80931, 0.073284], "label": "O", "properties": {"magmom": 0.033}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 8.314242347832, 1.3867411867080002]}, {"abc": [0.683898, 0.683898, 0.428212], "label": "O", "properties": {"magmom": 0.154}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 8.301007407456, 8.102985877444]}, {"abc": [0.476497, 0.916854, 0.183986], "label": "O", "properties": {"magmom": 0.081}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.26618490352, 7.578016289232999, 3.4815370882820003]}, {"abc": [0.564002, 0.026181, 0.313253], "label": "O", "properties": {"magmom": 0.212}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.5464289905600002, 4.029058981634, 5.927635458761]}, {"abc": [0.918401, 0.918401, 0.184091], "label": "O", "properties": {"magmom": 0.061}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 9.786326574403, 3.4835239861670004]}, {"abc": [0.313232, 0.313232, 0.067159], "label": "O", "properties": {"magmom": 0.052}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 3.352969559677, 1.270838810083]}, {"abc": [0.806111, 0.313826, 0.066995], "label": "O", "properties": {"magmom": 0.05}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.4154965976000002, 5.80940315707, 1.267735464815]}, {"abc": [0.441865, 0.441865, 0.170665], "label": "O", "properties": {"magmom": 0.02}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 4.994236078445, 3.2294659766050002]}, {"abc": [0.313826, 0.806111, 0.066995], "label": "O", "properties": {"magmom": 0.05}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.4154965976000002, 5.80940315707, 1.267735464815]}], "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_Al2CuO4\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   19.21543114\n_cell_length_b   19.21543114\n_cell_length_c   19.21543068\n_cell_angle_alpha   17.20443146\n_cell_angle_beta   17.20443146\n_cell_angle_gamma   17.20443247\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Al2CuO4\n_chemical_formula_sum   'Al16 Cu8 O32'\n_cell_volume   541.59519318\n_cell_formula_units_Z   8\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  0.13023100  0.62226300  0.62226300  1.0\n  Al  Al1  1  0.62226300  0.13023100  0.62226300  1.0\n  Al  Al2  1  0.87228200  0.87228200  0.38000600  1.0\n  Al  Al3  1  0.38000600  0.87228200  0.87228200  1.0\n  Al  Al4  1  0.62226300  0.62226300  0.13023100  1.0\n  Al  Al5  1  0.87228200  0.38000600  0.87228200  1.0\n  Al  Al6  1  0.12377300  0.12377300  0.62669700  1.0\n  Al  Al7  1  0.62669700  0.12377300  0.12377300  1.0\n  Al  Al8  1  0.09446100  0.09446100  0.09446100  1.0\n  Al  Al9  1  0.12377300  0.62669700  0.12377300  1.0\n  Al  Al10  1  0.25014700  0.25014700  0.25014700  1.0\n  Al  Al11  1  0.34474900  0.34474900  0.34474900  1.0\n  Al  Al12  1  0.37401100  0.87746300  0.37401100  1.0\n  Al  Al13  1  0.87746300  0.37401100  0.37401100  1.0\n  Al  Al14  1  0.37401100  0.37401100  0.87746300  1.0\n  Al  Al15  1  0.84387400  0.84387400  0.84387400  1.0\n  Cu  Cu16  1  0.15660000  0.15660000  0.15660000  1.0\n  Cu  Cu17  1  0.49936000  0.49936000  0.49936000  1.0\n  Cu  Cu18  1  0.40606900  0.40606900  0.40606900  1.0\n  Cu  Cu19  1  0.74912400  0.74912400  0.74912400  1.0\n  Cu  Cu20  1  0.65567000  0.65567000  0.65567000  1.0\n  Cu  Cu21  1  0.99884700  0.99884700  0.99884700  1.0\n  Cu  Cu22  1  0.90652100  0.90652100  0.90652100  1.0\n  Cu  Cu23  1  0.59393800  0.59393800  0.59393800  1.0\n  O  O24  1  0.32384500  0.78188900  0.32384500  1.0\n  O  O25  1  0.44075200  0.44075200  0.44075200  1.0\n  O  O26  1  0.78188900  0.32384500  0.32384500  1.0\n  O  O27  1  0.32384500  0.32384500  0.78188900  1.0\n  O  O28  1  0.57407800  0.03125700  0.57407800  1.0\n  O  O29  1  0.93486200  0.93486200  0.44939100  1.0\n  O  O30  1  0.44939100  0.93486200  0.93486200  1.0\n  O  O31  1  0.03125700  0.57407800  0.57407800  1.0\n  O  O32  1  0.69057800  0.69057800  0.69057800  1.0\n  O  O33  1  0.81055400  0.81055400  0.81055400  1.0\n  O  O34  1  0.57407800  0.57407800  0.03125700  1.0\n  O  O35  1  0.93486200  0.44939100  0.93486200  1.0\n  O  O36  1  0.82311400  0.28258200  0.82311400  1.0\n  O  O37  1  0.18427100  0.18427100  0.70124600  1.0\n  O  O38  1  0.70124600  0.18427100  0.18427100  1.0\n  O  O39  1  0.28258200  0.82311400  0.82311400  1.0\n  O  O40  1  0.06122100  0.06122100  0.06122100  1.0\n  O  O41  1  0.94094000  0.94094000  0.94094000  1.0\n  O  O42  1  0.82311400  0.82311400  0.28258200  1.0\n  O  O43  1  0.18427100  0.70124600  0.18427100  1.0\n  O  O44  1  0.08169000  0.52129800  0.08169000  1.0\n  O  O45  1  0.41785500  0.41785500  0.98205800  1.0\n  O  O46  1  0.19126800  0.19126800  0.19126800  1.0\n  O  O47  1  0.52129800  0.08169000  0.08169000  1.0\n  O  O48  1  0.98205800  0.41785500  0.41785500  1.0\n  O  O49  1  0.31242100  0.31242100  0.31242100  1.0\n  O  O50  1  0.08169000  0.08169000  0.52129800  1.0\n  O  O51  1  0.41785500  0.98205800  0.41785500  1.0\n  O  O52  1  0.68704300  0.68704300  0.19345400  1.0\n  O  O53  1  0.19345400  0.68704300  0.68704300  1.0\n  O  O54  1  0.55715900  0.55715900  0.55715900  1.0\n  O  O55  1  0.68704300  0.19345400  0.68704300  1.0\n", "composition": {"Al": 16.0, "Cu": 8.0, "O": 32.0}, "description": "", "elements": ["Al", "Cu", "O"], "formula": "Al2CuO4", "identifiers": {"materials_project_id": "mp-531283"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 4.452017780912406, "energy_above_hull": 0.0623244348214298, "formation_energy_per_atom": -2.654581983035714, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 8.0000001, "volume": 541.5951931776546}, "record_id": "mp-531283", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 19.21543114418727, "alpha": 17.20443146081815, "b": 19.21543114418727, "beta": 17.20443146081815, "c": 19.215430677588913, "gamma": 17.204432465195346, "matrix": [[18.999269, -2.874121, 0.0], [18.999269, 2.874121, 0.0], [18.564485, 0.0, 4.9591]], "pbc": [true, true, true], "volume": 541.5951931776546}, "properties": {}, "sites": [{"abc": [0.130231, 0.622263, 0.622263], "label": "Al", "properties": {"magmom": -0.002}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [25.848828056441, 1.414159503872, 3.0858644433]}, {"abc": [0.622263, 0.130231, 0.622263], "label": "Al", "properties": {"magmom": -0.002}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [25.848828056441, -1.414159503872, 3.0858644433]}, {"abc": [0.872282, 0.872282, 0.380006], "label": "Al", "properties": {"magmom": -0.002}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [40.200056410626004, 0.0, 1.8844877546]}, {"abc": [0.380006, 0.872282, 0.872282], "label": "Al", "properties": {"magmom": -0.002}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [39.986022682242, 1.414860789396, 4.3257336662000005]}, {"abc": [0.622263, 0.622263, 0.130231], "label": "Al", "properties": {"magmom": -0.002}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [26.062755697529003, 0.0, 0.6458285521000001]}, {"abc": [0.872282, 0.380006, 0.872282], "label": "Al", "properties": {"magmom": -0.002}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [39.986022682242, -1.414860789396, 4.3257336662000005]}, {"abc": [0.123773, 0.123773, 0.626697], "label": "Al", "properties": {"magmom": -0.003}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [16.337500099918998, 0.0, 3.1078530927]}, {"abc": [0.626697, 0.123773, 0.123773], "label": "Al", "properties": {"magmom": -0.003}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [16.556163408335, -1.4454644298039998, 0.6138026843]}, {"abc": [0.094461, 0.094461, 0.094461], "label": "Al", "properties": {"magmom": 0.001}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [5.342999715603001, 0.0, 0.4684415451]}, {"abc": [0.123773, 0.626697, 0.123773], "label": "Al", "properties": {"magmom": -0.003}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [16.556163408335, 1.4454644298039998, 0.6138026843]}, {"abc": [0.250147, 0.250147, 0.250147], "label": "Al", "properties": {"magmom": -0.001}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [14.149070514381002, 0.0, 1.2405039877000001]}, {"abc": [0.344749, 0.344749, 0.344749], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [19.500045616227005, 0.0, 1.7096447659000003]}, {"abc": [0.374011, 0.877463, 0.374011], "label": "Al", "properties": {"magmom": -0.001}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [30.720412771841, 1.446981965692, 1.8547579501]}, {"abc": [0.877463, 0.374011, 0.374011], "label": "Al", "properties": {"magmom": -0.001}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [30.720412771841, -1.446981965692, 1.8547579501]}, {"abc": [0.374011, 0.374011, 0.877463], "label": "Al", "properties": {"magmom": -0.001}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [30.501519897473003, 0.0, 4.3514267633]}, {"abc": [0.843874, 0.843874, 0.843874], "label": "Al", "properties": {"magmom": 0.001}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [47.73206447110201, 0.0, 4.1848555534]}, {"abc": [0.1566, 0.1566, 0.1566], "label": "Cu", "properties": {"magmom": 0.515}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [8.857769401799999, 0.0, 0.77659506]}, {"abc": [0.49936, 0.49936, 0.49936], "label": "Cu", "properties": {"magmom": 0.736}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [28.24531116528, 0.0, 2.4763761760000005]}, {"abc": [0.406069, 0.406069, 0.406069], "label": "Cu", "properties": {"magmom": 0.505}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [22.968490186587005, 0.0, 2.0137367779]}, {"abc": [0.749124, 0.749124, 0.749124], "label": "Cu", "properties": {"magmom": 0.712}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [42.372718041852, 0.0, 3.7149808284000003]}, {"abc": [0.65567, 0.65567, 0.65567], "label": "Cu", "properties": {"magmom": 0.558}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [37.08667729041, 0.0, 3.2515330970000003]}, {"abc": [0.998847, 0.998847, 0.998847], "label": "Cu", "properties": {"magmom": 0.721}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [56.497805834481014, 0.0, 4.9533821577]}, {"abc": [0.906521, 0.906521, 0.906521], "label": "Cu", "properties": {"magmom": 0.595}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [51.27556817298301, 0.0, 4.4955282911]}, {"abc": [0.593938, 0.593938, 0.593938], "label": "Cu", "properties": {"magmom": 0.516}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [33.594928754574, 0.0, 2.9453979358]}, {"abc": [0.323845, 0.781889, 0.323845], "label": "O", "properties": {"magmom": 0.186}, "species": [{"element": "O", "occu": 1.0}], "xyz": [27.020153353271, 1.3164738793239998, 1.6059797395000002]}, {"abc": [0.440752, 0.440752, 0.440752], "label": "O", "properties": {"magmom": 0.037}, "species": [{"element": "O", "occu": 1.0}], "xyz": [24.930265513296, 0.0, 2.1857332432]}, {"abc": [0.781889, 0.323845, 0.323845], "label": "O", "properties": {"magmom": 0.186}, "species": [{"element": "O", "occu": 1.0}], "xyz": [27.020153353271, -1.3164738793239998, 1.6059797395000002]}, {"abc": [0.323845, 0.323845, 0.781889], "label": "O", "properties": {"magmom": 0.186}, "species": [{"element": "O", "occu": 1.0}], "xyz": [26.821003150775, 0.0, 3.8774657399]}, {"abc": [0.574078, 0.031257, 0.574078], "label": "O", "properties": {"magmom": 0.182}, "species": [{"element": "O", "occu": 1.0}], "xyz": [22.158384919945, -1.560133235341, 2.8469102098]}, {"abc": [0.934862, 0.934862, 0.449391], "label": "O", "properties": {"magmom": 0.05}, "species": [{"element": "O", "occu": 1.0}], "xyz": [43.866101710391, 0.0, 2.2285749081]}, {"abc": [0.449391, 0.934862, 0.934862], "label": "O", "properties": {"magmom": 0.05}, "species": [{"element": "O", "occu": 1.0}], "xyz": [43.655026687127005, 1.3953023959909998, 4.6360741442]}, {"abc": [0.031257, 0.574078, 0.574078], "label": "O", "properties": {"magmom": 0.182}, "species": [{"element": "O", "occu": 1.0}], "xyz": [22.158384919945, 1.560133235341, 2.8469102098]}, {"abc": [0.690578, 0.690578, 0.690578], "label": "O", "properties": {"magmom": 0.039}, "species": [{"element": "O", "occu": 1.0}], "xyz": [39.061179297294004, 0.0, 3.4246453598000004]}, {"abc": [0.810554, 0.810554, 0.810554], "label": "O", "properties": {"magmom": -0.001}, "species": [{"element": "O", "occu": 1.0}], "xyz": [45.847384544742, 0.0, 4.0196183414]}, {"abc": [0.574078, 0.574078, 0.031257], "label": "O", "properties": {"magmom": 0.182}, "species": [{"element": "O", "occu": 1.0}], "xyz": [22.394394805609, 0.0, 0.1550065887]}, {"abc": [0.934862, 0.449391, 0.934862], "label": "O", "properties": {"magmom": 0.05}, "species": [{"element": "O", "occu": 1.0}], "xyz": [43.655026687127005, -1.3953023959909998, 4.6360741442]}, {"abc": [0.823114, 0.282582, 0.823114], "label": "O", "properties": {"magmom": 0.2}, "species": [{"element": "O", "occu": 1.0}], "xyz": [36.288103242514, -1.553554372372, 4.0819046374]}, {"abc": [0.184271, 0.184271, 0.701246], "label": "O", "properties": {"magmom": 0.051}, "species": [{"element": "O", "occu": 1.0}], "xyz": [20.020299444108, 0.0, 3.4775490386000003]}, {"abc": [0.701246, 0.184271, 0.184271], "label": "O", "properties": {"magmom": 0.051}, "species": [{"element": "O", "occu": 1.0}], "xyz": [20.245071902508002, -1.485848703975, 0.9138183161]}, {"abc": [0.282582, 0.823114, 0.823114], "label": "O", "properties": {"magmom": 0.2}, "species": [{"element": "O", "occu": 1.0}], "xyz": [36.288103242514, 1.553554372372, 4.0819046374]}, {"abc": [0.061221, 0.061221, 0.061221], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.4628448310830002, 0.0, 0.3036010611]}, {"abc": [0.94094, 0.94094, 0.94094], "label": "O", "properties": {"magmom": 0.098}, "species": [{"element": "O", "occu": 1.0}], "xyz": [53.222410861620006, 0.0, 4.666215554]}, {"abc": [0.823114, 0.823114, 0.282582], "label": "O", "properties": {"magmom": 0.2}, "species": [{"element": "O", "occu": 1.0}], "xyz": [36.523117907602, 0.0, 1.4013523962]}, {"abc": [0.184271, 0.701246, 0.184271], "label": "O", "properties": {"magmom": 0.051}, "species": [{"element": "O", "occu": 1.0}], "xyz": [20.245071902508002, 1.485848703975, 0.9138183161]}, {"abc": [0.08169, 0.521298, 0.08169], "label": "O", "properties": {"magmom": 0.059}, "species": [{"element": "O", "occu": 1.0}], "xyz": [12.972863995422001, 1.2634865845680003, 0.40510887900000003]}, {"abc": [0.417855, 0.417855, 0.982058], "label": "O", "properties": {"magmom": 0.064}, "species": [{"element": "O", "occu": 1.0}], "xyz": [34.109280106119996, 0.0, 4.8701238278000005]}, {"abc": [0.191268, 0.191268, 0.191268], "label": "O", "properties": {"magmom": 0.045}, "species": [{"element": "O", "occu": 1.0}], "xyz": [10.818696283164, 0.0, 0.9485171388]}, {"abc": [0.521298, 0.08169, 0.08169], "label": "O", "properties": {"magmom": 0.059}, "species": [{"element": "O", "occu": 1.0}], "xyz": [12.972863995422001, -1.2634865845680003, 0.40510887900000003]}, {"abc": [0.982058, 0.417855, 0.417855], "label": "O", "properties": {"magmom": 0.064}, "species": [{"element": "O", "occu": 1.0}], "xyz": [34.354586543272006, -1.621587690563, 2.0721847305]}, {"abc": [0.312421, 0.312421, 0.312421], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [17.671476208683, 0.0, 1.5493269811000001]}, {"abc": [0.08169, 0.08169, 0.521298], "label": "O", "properties": {"magmom": 0.059}, "species": [{"element": "O", "occu": 1.0}], "xyz": [12.781729470750001, 0.0, 2.5851689118000003]}, {"abc": [0.417855, 0.982058, 0.417855], "label": "O", "properties": {"magmom": 0.064}, "species": [{"element": "O", "occu": 1.0}], "xyz": [34.354586543272006, 1.621587690563, 2.0721847305]}, {"abc": [0.687043, 0.687043, 0.193454], "label": "O", "properties": {"magmom": 0.05}, "species": [{"element": "O", "occu": 1.0}], "xyz": [29.698003424324, 0.0, 0.9593577314]}, {"abc": [0.193454, 0.687043, 0.687043], "label": "O", "properties": {"magmom": 0.05}, "species": [{"element": "O", "occu": 1.0}], "xyz": [29.483398824548004, 1.418634510269, 3.4071149413]}, {"abc": [0.557159, 0.557159, 0.557159], "label": "O", "properties": {"magmom": 0.006}, "species": [{"element": "O", "occu": 1.0}], "xyz": [31.514597331657, 0.0, 2.7630071969]}, {"abc": [0.687043, 0.193454, 0.687043], "label": "O", "properties": {"magmom": 0.05}, "species": [{"element": "O", "occu": 1.0}], "xyz": [29.483398824548004, -1.418634510269, 3.4071149413]}], "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_Al2CuO4\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   5.77305943\n_cell_length_b   5.77305943\n_cell_length_c   23.71176882\n_cell_angle_alpha   83.45311178\n_cell_angle_beta   83.45311178\n_cell_angle_gamma   59.72268373\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Al2CuO4\n_chemical_formula_sum   'Al20 Cu10 O40'\n_cell_volume   676.55031285\n_cell_formula_units_Z   10\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  0.65259800  0.65259800  0.05055300  1.0\n  Al  Al1  1  0.12074000  0.62874600  0.12539300  1.0\n  Al  Al2  1  0.25447800  0.25447800  0.24920500  1.0\n  Al  Al3  1  0.32526400  0.32526400  0.02340200  1.0\n  Al  Al4  1  0.62874600  0.12074000  0.12539300  1.0\n  Al  Al5  1  0.72052000  0.22893200  0.32555600  1.0\n  Al  Al6  1  0.92414700  0.92414700  0.22376200  1.0\n  Al  Al7  1  0.85446900  0.85446900  0.44913000  1.0\n  Al  Al8  1  0.22893200  0.72052000  0.32555600  1.0\n  Al  Al9  1  0.32056600  0.82909000  0.52545300  1.0\n  Al  Al10  1  0.52418800  0.52418800  0.42386600  1.0\n  Al  Al11  1  0.45492300  0.45492300  0.64803700  1.0\n  Al  Al12  1  0.82909000  0.32056600  0.52545300  1.0\n  Al  Al13  1  0.92085900  0.42791500  0.72572000  1.0\n  Al  Al14  1  0.12534900  0.12534900  0.62392200  1.0\n  Al  Al15  1  0.52306700  0.52306700  0.92533600  1.0\n  Al  Al16  1  0.42791500  0.92085900  0.72572000  1.0\n  Al  Al17  1  0.72238700  0.72238700  0.82661000  1.0\n  Al  Al18  1  0.52286200  0.02737200  0.92519100  1.0\n  Al  Al19  1  0.02737200  0.52286200  0.92519100  1.0\n  Cu  Cu20  1  0.00062800  0.00062800  0.99900300  1.0\n  Cu  Cu21  1  0.59907100  0.59907100  0.20020200  1.0\n  Cu  Cu22  1  0.12035300  0.12035300  0.12531200  1.0\n  Cu  Cu23  1  0.19889200  0.19889200  0.40025400  1.0\n  Cu  Cu24  1  0.72005100  0.72005100  0.32568700  1.0\n  Cu  Cu25  1  0.79905400  0.79905400  0.60091500  1.0\n  Cu  Cu26  1  0.32020300  0.32020300  0.52540300  1.0\n  Cu  Cu27  1  0.39955600  0.39955600  0.80079700  1.0\n  Cu  Cu28  1  0.92114000  0.92114000  0.72592200  1.0\n  Cu  Cu29  1  0.04833900  0.04833900  0.84950800  1.0\n  O  O30  1  0.99689600  0.48170800  0.07384300  1.0\n  O  O31  1  0.48170800  0.99689600  0.07384300  1.0\n  O  O32  1  0.28637100  0.28637100  0.17118800  1.0\n  O  O33  1  0.79298500  0.79298500  0.17193800  1.0\n  O  O34  1  0.59627600  0.08043300  0.27395300  1.0\n  O  O35  1  0.46639500  0.46639500  0.07708700  1.0\n  O  O36  1  0.88695200  0.88695200  0.37091900  1.0\n  O  O37  1  0.08043300  0.59627600  0.27395300  1.0\n  O  O38  1  0.78036200  0.23689200  0.17421000  1.0\n  O  O39  1  0.96300700  0.96300700  0.08210200  1.0\n  O  O40  1  0.39285400  0.39285400  0.37216300  1.0\n  O  O41  1  0.23689200  0.78036200  0.17421000  1.0\n  O  O42  1  0.06760000  0.06760000  0.27607600  1.0\n  O  O43  1  0.19608700  0.68060700  0.47377400  1.0\n  O  O44  1  0.68060700  0.19608700  0.47377400  1.0\n  O  O45  1  0.37975200  0.83730700  0.37432900  1.0\n  O  O46  1  0.56237200  0.56237200  0.28278300  1.0\n  O  O47  1  0.48753100  0.48753100  0.56979600  1.0\n  O  O48  1  0.99324900  0.99324900  0.57189500  1.0\n  O  O49  1  0.79495700  0.28384700  0.67244700  1.0\n  O  O50  1  0.66793900  0.66793900  0.47560900  1.0\n  O  O51  1  0.83730700  0.37975200  0.37432900  1.0\n  O  O52  1  0.28384700  0.79495700  0.67244700  1.0\n  O  O53  1  0.08676900  0.08676900  0.76330800  1.0\n  O  O54  1  0.98014900  0.43878800  0.57381500  1.0\n  O  O55  1  0.16266600  0.16266600  0.48265600  1.0\n  O  O56  1  0.59318400  0.59318400  0.77240400  1.0\n  O  O57  1  0.41299200  0.85093500  0.88045600  1.0\n  O  O58  1  0.27109100  0.27109100  0.67388000  1.0\n  O  O59  1  0.43878800  0.98014900  0.57381500  1.0\n  O  O60  1  0.85093500  0.41299200  0.88045600  1.0\n  O  O61  1  0.57766000  0.03741600  0.77568900  1.0\n  O  O62  1  0.67451800  0.67451800  0.97371400  1.0\n  O  O63  1  0.76565100  0.76565100  0.68376900  1.0\n  O  O64  1  0.19590500  0.19590500  0.97249000  1.0\n  O  O65  1  0.85135800  0.85135800  0.88064000  1.0\n  O  O66  1  0.03741600  0.57766000  0.77568900  1.0\n  O  O67  1  0.37059100  0.37059100  0.88434000  1.0\n  O  O68  1  0.19678300  0.63551400  0.97239500  1.0\n  O  O69  1  0.63551400  0.19678300  0.97239500  1.0\n", "composition": {"Al": 20.0, "Cu": 10.0, "O": 40.0}, "description": "", "elements": ["Al", "Cu", "O"], "formula": "Al2CuO4", "identifiers": {"materials_project_id": "mp-532426"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 4.4549373939244346, "energy_above_hull": 0.07287709957142852, "formation_energy_per_atom": -2.644029318285715, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 0.1357292, "volume": 676.5503128539888}, "record_id": "mp-532426", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.773059433493908, "alpha": 83.4531117837527, "b": 5.773059433493908, "beta": 83.4531117837527, "c": 23.711768816122174, "gamma": 59.722683730574914, "matrix": [[2.874422, 5.006587, 0.0], [-2.874422, 5.006587, 0.0], [0.0, 3.117418, 23.50595]], "pbc": [true, true, true], "volume": 676.5503128539888}, "properties": {}, "sites": [{"abc": [0.652598, 0.652598, 0.050553], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 6.692172158206, 1.1882962903499998]}, {"abc": [0.12074, 0.628746, 0.125393], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-1.460223622532, 4.143269259556, 2.94748158835]}, {"abc": [0.254478, 0.254478, 0.249205], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 3.3250086458619994, 5.85780026975]}, {"abc": [0.325264, 0.325264, 0.023402], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 3.3298788439719997, 0.5500862419]}, {"abc": [0.628746, 0.12074, 0.125393], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.460223622532, 4.143269259556, 2.94748158835]}, {"abc": [0.72052, 0.228932, 0.325556], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.4130313621360002, 5.768408174732, 7.6525030582]}, {"abc": [0.924147, 0.924147, 0.223762], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 9.951204399094, 5.259738383899999]}, {"abc": [0.854469, 0.854469, 0.44913], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 9.956072720945999, 10.5572273235]}, {"abc": [0.228932, 0.72052, 0.325556], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-1.4130313621360002, 5.768408174732, 7.6525030582]}, {"abc": [0.320566, 0.82909, 0.525453], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-1.461712573128, 7.393909424426, 12.351271945349998]}, {"abc": [0.524188, 0.524188, 0.423866], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 6.5701531506999995, 9.9633730027]}, {"abc": [0.454923, 0.454923, 0.648037], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 6.575425364068, 15.23272532015]}, {"abc": [0.82909, 0.320566, 0.525453], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.461712573128, 7.393909424426, 12.351271945349998]}, {"abc": [0.920859, 0.427915, 0.72572], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.416929078368, 9.015126965297998, 17.058738034]}, {"abc": [0.125349, 0.125349, 0.623922], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 3.2001670211219997, 14.665879335899998]}, {"abc": [0.523067, 0.523067, 0.925336], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 8.122219987106, 21.7509017492]}, {"abc": [0.427915, 0.920859, 0.72572], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-1.416929078368, 9.015126965297998, 17.058738034]}, {"abc": [0.722387, 0.722387, 0.82661], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 9.810275619317999, 19.430253329499998]}, {"abc": [0.522862, 0.027372, 0.925191], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.4242473567800003, 5.639001468196, 21.74749338645]}, {"abc": [0.027372, 0.522862, 0.925191], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-1.4242473567800003, 5.639001468196, 21.74749338645]}, {"abc": [0.000628, 0.000628, 0.999003], "label": "Cu", "properties": {"magmom": -0.676}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [0.0, 3.120598207526, 23.482514567849996]}, {"abc": [0.599071, 0.599071, 0.200202], "label": "Cu", "properties": {"magmom": -0.063}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [0.0, 6.622715479789999, 4.7059382019]}, {"abc": [0.120353, 0.120353, 0.125312], "label": "Cu", "properties": {"magmom": -0.08}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [0.0, 1.595765414838, 2.9455776064]}, {"abc": [0.198892, 0.198892, 0.400254], "label": "Cu", "properties": {"magmom": -0.064}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [0.0, 3.23929922738, 9.4083505113]}, {"abc": [0.720051, 0.720051, 0.325687], "label": "Cu", "properties": {"magmom": -0.151}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [0.0, 8.225298468039998, 7.655582337649999]}, {"abc": [0.799054, 0.799054, 0.600915], "label": "Cu", "properties": {"magmom": -0.089}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [0.0, 9.874369974866, 14.125077944249998]}, {"abc": [0.320203, 0.320203, 0.525403], "label": "Cu", "properties": {"magmom": -0.073}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [0.0, 4.844149123775999, 12.350096647849998]}, {"abc": [0.399556, 0.399556, 0.800797], "label": "Cu", "properties": {"magmom": -0.078}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [0.0, 6.497242732889999, 18.823494242149998]}, {"abc": [0.92114, 0.92114, 0.725922], "label": "Cu", "properties": {"magmom": -0.013}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [0.0, 11.486537407756, 17.063486235899997]}, {"abc": [0.048339, 0.048339, 0.849508], "label": "Cu", "properties": {"magmom": -0.024}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [0.0, 3.13229834833, 19.9684925726]}, {"abc": [0.996896, 0.481708, 0.073843], "label": "O", "properties": {"magmom": -0.008}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.480867721336, 7.632959061921999, 1.7357498658500001]}, {"abc": [0.481708, 0.996896, 0.073843], "label": "O", "properties": {"magmom": -0.012}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.480867721336, 7.632959061921999, 1.7357498658500001]}, {"abc": [0.286371, 0.286371, 0.171188], "label": "O", "properties": {"magmom": 0.007}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 3.4011472041379998, 4.0239365686]}, {"abc": [0.792985, 0.792985, 0.171938], "label": "O", "properties": {"magmom": -0.005}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 8.476299400474, 4.0415660311]}, {"abc": [0.596276, 0.080433, 0.273953], "label": "O", "properties": {"magmom": -0.012}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.4827504677460002, 4.242028495537, 6.439525520349999]}, {"abc": [0.466395, 0.466395, 0.077087], "label": "O", "properties": {"magmom": -0.002}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 4.910406689096, 1.81200316765]}, {"abc": [0.886952, 0.886952, 0.370919], "label": "O", "properties": {"magmom": -0.01}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 10.037514272789998, 8.71880346805]}, {"abc": [0.080433, 0.596276, 0.273953], "label": "O", "properties": {"magmom": -0.01}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.4827504677460002, 4.242028495537, 6.439525520349999]}, {"abc": [0.780362, 0.236892, 0.17421], "label": "O", "properties": {"magmom": -0.05}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.56216212434, 5.636056041878, 4.094971549499999]}, {"abc": [0.963007, 0.963007, 0.082102], "label": "O", "properties": {"magmom": -0.042}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 9.898702906854, 1.9298855068999998]}, {"abc": [0.392854, 0.392854, 0.372163], "label": "O", "properties": {"magmom": -0.004}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 5.09390309373, 8.74804486985]}, {"abc": [0.236892, 0.780362, 0.17421], "label": "O", "properties": {"magmom": -0.039}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.56216212434, 5.636056041878, 4.094971549499999]}, {"abc": [0.0676, 0.0676, 0.276076], "label": "O", "properties": {"magmom": -0.001}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 1.5375348541679998, 6.489428652199999]}, {"abc": [0.196087, 0.680607, 0.473774], "label": "O", "properties": {"magmom": -0.004}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.39271494744, 5.866196378909999, 11.136507955299999]}, {"abc": [0.680607, 0.196087, 0.473774], "label": "O", "properties": {"magmom": -0.004}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.39271494744, 5.866196378909999, 11.136507955299999]}, {"abc": [0.379752, 0.837307, 0.374329], "label": "O", "properties": {"magmom": -0.031}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.3152061582100003, 7.260251730155, 8.79895875755]}, {"abc": [0.562372, 0.562372, 0.282783], "label": "O", "properties": {"magmom": -0.03}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 6.512681503022, 6.64708305885]}, {"abc": [0.487531, 0.487531, 0.569796], "label": "O", "properties": {"magmom": -0.01}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 6.658025040121999, 13.3935962862]}, {"abc": [0.993249, 0.993249, 0.571895], "label": "O", "properties": {"magmom": -0.004}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 11.728410829436001, 13.44293527525]}, {"abc": [0.794957, 0.283847, 0.672447], "label": "O", "properties": {"magmom": -0.001}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.4691458284199999, 7.497424463793999, 15.806505559649999]}, {"abc": [0.667939, 0.667939, 0.475609], "label": "O", "properties": {"magmom": -0.001}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 8.170861485947999, 11.17964137355]}, {"abc": [0.837307, 0.379752, 0.374329], "label": "O", "properties": {"magmom": -0.031}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.3152061582100003, 7.260251730155, 8.79895875755]}, {"abc": [0.283847, 0.794957, 0.672447], "label": "O", "properties": {"magmom": -0.002}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.4691458284199999, 7.497424463793999, 15.806505559649999]}, {"abc": [0.086769, 0.086769, 0.763308], "label": "O", "properties": {"magmom": 0.001}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 3.2483831935499996, 17.9422796826]}, {"abc": [0.980149, 0.438788, 0.573815], "label": "O", "properties": {"magmom": -0.023}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.5560999683420003, 8.892852747688998, 13.488066699249998]}, {"abc": [0.162666, 0.162666, 0.482656], "label": "O", "properties": {"magmom": -0.029}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 3.1334434640919997, 11.345287803199998]}, {"abc": [0.593184, 0.593184, 0.772404], "label": "O", "properties": {"magmom": -0.007}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 8.347560738888, 18.156089803799997]}, {"abc": [0.412992, 0.850935, 0.880456], "label": "O", "properties": {"magmom": -0.004}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.2588329939460001, 9.072709869756999, 20.6959547132]}, {"abc": [0.271091, 0.271091, 0.67388], "label": "O", "properties": {"magmom": -0.001}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 4.815246994674, 15.840189586]}, {"abc": [0.438788, 0.980149, 0.573815], "label": "O", "properties": {"magmom": -0.017}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.5560999683420003, 8.892852747688998, 13.488066699249998]}, {"abc": [0.850935, 0.412992, 0.880456], "label": "O", "properties": {"magmom": -0.004}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.2588329939460001, 9.072709869756999, 20.6959547132]}, {"abc": [0.57766, 0.037416, 0.775689], "label": "O", "properties": {"magmom": -0.017}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.552889238968, 5.4975783566139995, 18.233306849549997]}, {"abc": [0.674518, 0.674518, 0.973714], "label": "O", "properties": {"magmom": -0.003}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 9.789539650583999, 22.8880725983]}, {"abc": [0.765651, 0.765651, 0.683769], "label": "O", "properties": {"magmom": -0.006}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 9.798190474716, 16.072639925549996]}, {"abc": [0.195905, 0.195905, 0.97249], "label": "O", "properties": {"magmom": -0.014}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 4.993288683289999, 22.859301315499998]}, {"abc": [0.851358, 0.851358, 0.88064], "label": "O", "properties": {"magmom": -0.004}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 11.270118777811998, 20.700279807999998]}, {"abc": [0.037416, 0.57766, 0.775689], "label": "O", "properties": {"magmom": -0.011}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.552889238968, 5.4975783566139995, 18.233306849549997]}, {"abc": [0.370591, 0.370591, 0.88434], "label": "O", "properties": {"magmom": -0.025}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 6.467649599954, 20.787251823]}, {"abc": [0.196783, 0.635514, 0.972395], "label": "O", "properties": {"magmom": -0.074}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.261098038482, 7.198329016449, 22.85706825025]}, {"abc": [0.635514, 0.196783, 0.972395], "label": "O", "properties": {"magmom": -0.06}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.261098038482, 7.198329016449, 22.85706825025]}], "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_Al2CuO4\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   5.82222913\n_cell_length_b   5.82222913\n_cell_length_c   5.82222913\n_cell_angle_alpha   122.65032850\n_cell_angle_beta   121.64120534\n_cell_angle_gamma   86.32431034\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Al2CuO4\n_chemical_formula_sum   'Al4 Cu2 O8'\n_cell_volume   134.71504489\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  0.61217100  0.86217100  0.75000000  1.0\n  Al  Al1  1  0.38782900  0.13782900  0.25000000  1.0\n  Al  Al2  1  0.00000000  0.50000000  0.50000000  1.0\n  Al  Al3  1  0.50000000  0.50000000  0.00000000  1.0\n  Cu  Cu4  1  0.00000000  0.00000000  0.50000000  1.0\n  Cu  Cu5  1  0.00000000  0.50000000  0.00000000  1.0\n  O  O6  1  0.77259500  0.26918400  0.50341100  1.0\n  O  O7  1  0.26577300  0.26918400  0.99658900  1.0\n  O  O8  1  0.73422700  0.73081600  0.00341100  1.0\n  O  O9  1  0.26653300  0.28243600  0.51590300  1.0\n  O  O10  1  0.26653300  0.75063000  0.98409700  1.0\n  O  O11  1  0.22740500  0.73081600  0.49658900  1.0\n  O  O12  1  0.73346700  0.24937000  0.01590300  1.0\n  O  O13  1  0.73346700  0.71756400  0.48409700  1.0\n", "composition": {"Al": 4.0, "Cu": 2.0, "O": 8.0}, "description": "", "elements": ["Al", "Cu", "O"], "formula": "Al2CuO4", "identifiers": {"materials_project_id": "mp-752645"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 4.4746142348639495, "energy_above_hull": 0.09577823857142942, "formation_energy_per_atom": -2.6211281792857144, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 2.000616, "volume": 134.71504489128992}, "record_id": "mp-752645", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.822229128685078, "alpha": 122.65032849695544, "b": 5.822229128685078, "beta": 121.64120533549648, "c": 5.822229128685078, "gamma": 86.32431034029392, "matrix": [[-2.793728, 2.838603, 4.246854], [2.793728, -2.838603, 4.246854], [2.793728, 2.838603, -4.246854]], "pbc": [true, true, true], "volume": 134.71504489128992}, "properties": {}, "sites": [{"abc": [0.612171, 0.862171, 0.75], "label": "Al", "properties": {"magmom": 0.002}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [2.7937280000000007, 1.4193015000000002, 3.076174720068]}, {"abc": [0.387829, 0.137829, 0.25], "label": "Al", "properties": {"magmom": 0.002}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.1102230246251565e-16, 1.4193015, 1.1706792799319998]}, {"abc": [0.0, 0.5, 0.5], "label": "Al", "properties": {"magmom": -0.002}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [2.793728, 0.0, 0.0]}, {"abc": [0.5, 0.5, 0.0], "label": "Al", "properties": {"magmom": -0.002}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 0.0, 4.246854]}, {"abc": [0.0, 0.0, 0.5], "label": "Cu", "properties": {"magmom": 0.629}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [1.396864, 1.4193015, -2.123427]}, {"abc": [0.0, 0.5, 0.0], "label": "Cu", "properties": {"magmom": 0.629}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [1.396864, -1.4193015, 2.123427]}, {"abc": [0.772595, 0.269184, 0.503411], "label": "O", "properties": {"magmom": 0.152}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-2.220446049250313e-16, 2.8579679496660004, 2.2863702942719994]}, {"abc": [0.265773, 0.269184, 0.996589], "label": "O", "properties": {"magmom": 0.152}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.7937279999999998, 2.8192380503339995, -1.9604837057280005]}, {"abc": [0.734227, 0.730816, 0.003411], "label": "O", "properties": {"magmom": 0.152}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.97758476261356e-16, 0.01936494966600022, 6.207337705728]}, {"abc": [0.266533, 0.282436, 0.515903], "label": "O", "properties": {"magmom": 0.014}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.485721312768, 1.4193015, 0.14042647436400024]}, {"abc": [0.266533, 0.75063, 0.984097], "label": "O", "properties": {"magmom": 0.014}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.101734687232001, 1.4193015, 0.14042647436400024]}, {"abc": [0.227405, 0.730816, 0.496589], "label": "O", "properties": {"magmom": 0.152}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.7937280000000007, -0.019364949665999776, 1.960483705728]}, {"abc": [0.733467, 0.24937, 0.015903], "label": "O", "properties": {"magmom": 0.014}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.3080066872320004, 1.4193015, 4.106427525636]}, {"abc": [0.733467, 0.717564, 0.484097], "label": "O", "properties": {"magmom": 0.014}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.3080066872319998, 1.4193015, 4.106427525635999]}], "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"}}}
{"cif": "# generated using pymatgen\ndata_Al4Cu2O7\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   5.99435914\n_cell_length_b   5.99435914\n_cell_length_c   5.99435914\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   Al4Cu2O7\n_chemical_formula_sum   'Al4 Cu2 O7'\n_cell_volume   152.30469139\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  0.61967500  0.61967500  0.14097400  1.0\n  Al  Al1  1  0.61967500  0.14097400  0.61967500  1.0\n  Al  Al2  1  0.14097400  0.61967500  0.61967500  1.0\n  Al  Al3  1  0.61967500  0.61967500  0.61967500  1.0\n  Cu  Cu4  1  0.25000000  0.25000000  0.25000000  1.0\n  Cu  Cu5  1  0.00000000  0.00000000  0.00000000  1.0\n  O  O6  1  0.75000000  0.75000000  0.75000000  1.0\n  O  O7  1  0.74063700  0.74063700  0.25936300  1.0\n  O  O8  1  0.25936300  0.25936300  0.74063700  1.0\n  O  O9  1  0.74063700  0.25936300  0.74063700  1.0\n  O  O10  1  0.25936300  0.74063700  0.74063700  1.0\n  O  O11  1  0.74063700  0.25936300  0.25936300  1.0\n  O  O12  1  0.25936300  0.74063700  0.25936300  1.0\n", "composition": {"Al": 4.0, "Cu": 2.0, "O": 7.0}, "description": "", "elements": ["Al", "Cu", "O"], "formula": "Al4Cu2O7", "identifiers": {"materials_project_id": "mp-29225"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 3.783404328978484, "energy_above_hull": 0.4172295911538271, "formation_energy_per_atom": -2.3884434803846144, "is_stable": false, "ordering": "FM", "theoretical": false, "total_magnetization": 0.1415544, "volume": 152.30469139342685}, "record_id": "mp-29225", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.994359144579844, "alpha": 59.99999999999999, "b": 5.994359144579844, "beta": 59.99999999999999, "c": 5.994359144579844, "gamma": 59.99999999999999, "matrix": [[0.0, 4.238652, 4.238652], [4.238652, 0.0, 4.238652], [4.238652, 4.238652, 0.0]], "pbc": [true, true, true], "volume": 152.30469139342685}, "properties": {}, "sites": [{"abc": [0.619675, 0.619675, 0.140974], "label": "Al", "properties": {"magmom": -0.001}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [3.2241264051479996, 3.2241264051479996, 5.2531733562]}, {"abc": [0.619675, 0.140974, 0.619675], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [3.2241264051479996, 5.2531733562, 3.2241264051479996]}, {"abc": [0.140974, 0.619675, 0.619675], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [5.2531733562, 3.2241264051479996, 3.2241264051479996]}, {"abc": [0.619675, 0.619675, 0.619675], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [5.2531733562, 5.2531733562, 5.2531733562]}, {"abc": [0.25, 0.25, 0.25], "label": "Cu", "properties": {"magmom": 0.024}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [2.119326, 2.119326, 2.119326]}, {"abc": [0.0, 0.0, 0.0], "label": "Cu", "properties": {"magmom": -0.682}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.75, 0.75, 0.75], "label": "O", "properties": {"magmom": 0.001}, "species": [{"element": "O", "occu": 1.0}], "xyz": [6.357978, 6.357978, 6.357978]}, {"abc": [0.740637, 0.740637, 0.259363], "label": "O", "properties": {"magmom": -0.003}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.238652, 4.238652, 6.278605002648]}, {"abc": [0.259363, 0.259363, 0.740637], "label": "O", "properties": {"magmom": -0.005}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.238652, 4.238652, 2.198698997352]}, {"abc": [0.740637, 0.259363, 0.740637], "label": "O", "properties": {"magmom": -0.012}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.238652, 6.278605002648, 4.238652]}, {"abc": [0.259363, 0.740637, 0.740637], "label": "O", "properties": {"magmom": -0.014}, "species": [{"element": "O", "occu": 1.0}], "xyz": [6.278605002648, 4.238652, 4.238652]}, {"abc": [0.740637, 0.259363, 0.259363], "label": "O", "properties": {"magmom": -0.01}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.198698997352, 4.238652, 4.238652]}, {"abc": [0.259363, 0.740637, 0.259363], "label": "O", "properties": {"magmom": -0.016}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.238652, 2.198698997352, 4.238652]}], "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_Al5(CuO4)3\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   5.79439241\n_cell_length_b   5.79439241\n_cell_length_c   14.16514491\n_cell_angle_alpha   89.69949516\n_cell_angle_beta   89.69949516\n_cell_angle_gamma   59.67204847\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Al5(CuO4)3\n_chemical_formula_sum   'Al10 Cu6 O24'\n_cell_volume   410.50156865\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  0.33430100  0.33430100  0.83576600  1.0\n  Al  Al1  1  0.66569900  0.66569900  0.16423400  1.0\n  Al  Al2  1  0.16368100  0.16368100  0.66592500  1.0\n  Al  Al3  1  0.83631900  0.83631900  0.33407500  1.0\n  Al  Al4  1  0.83120200  0.33483200  0.83615300  1.0\n  Al  Al5  1  0.50000000  0.00000000  0.50000000  1.0\n  Al  Al6  1  0.16879800  0.66516800  0.16384700  1.0\n  Al  Al7  1  0.33483200  0.83120200  0.83615300  1.0\n  Al  Al8  1  0.00000000  0.50000000  0.50000000  1.0\n  Al  Al9  1  0.66516800  0.16879800  0.16384700  1.0\n  Cu  Cu10  1  0.83263700  0.83263700  0.95694700  1.0\n  Cu  Cu11  1  0.50153300  0.50153300  0.62020800  1.0\n  Cu  Cu12  1  0.16455100  0.16455100  0.29406800  1.0\n  Cu  Cu13  1  0.83544900  0.83544900  0.70593200  1.0\n  Cu  Cu14  1  0.49846700  0.49846700  0.37979200  1.0\n  Cu  Cu15  1  0.16736300  0.16736300  0.04305300  1.0\n  O  O16  1  0.02102900  0.46030600  0.75471700  1.0\n  O  O17  1  0.65787000  0.13516700  0.41439900  1.0\n  O  O18  1  0.34115200  0.81856700  0.09811200  1.0\n  O  O19  1  0.18143300  0.65884800  0.90188800  1.0\n  O  O20  1  0.86483300  0.34213000  0.58560100  1.0\n  O  O21  1  0.53969400  0.97897100  0.24528300  1.0\n  O  O22  1  0.65918800  0.65918800  0.90218300  1.0\n  O  O23  1  0.31610900  0.31610900  0.57948800  1.0\n  O  O24  1  0.98010800  0.98010800  0.24537300  1.0\n  O  O25  1  0.50016100  0.50016100  0.76338500  1.0\n  O  O26  1  0.18191700  0.18191700  0.42671400  1.0\n  O  O27  1  0.83364200  0.83364200  0.09529800  1.0\n  O  O28  1  0.01989200  0.01989200  0.75462700  1.0\n  O  O29  1  0.68389100  0.68389100  0.42051200  1.0\n  O  O30  1  0.34081200  0.34081200  0.09781700  1.0\n  O  O31  1  0.16635800  0.16635800  0.90470200  1.0\n  O  O32  1  0.81808300  0.81808300  0.57328600  1.0\n  O  O33  1  0.49983900  0.49983900  0.23661500  1.0\n  O  O34  1  0.65884800  0.18143300  0.90188800  1.0\n  O  O35  1  0.34213000  0.86483300  0.58560100  1.0\n  O  O36  1  0.97897100  0.53969400  0.24528300  1.0\n  O  O37  1  0.46030600  0.02102900  0.75471700  1.0\n  O  O38  1  0.13516700  0.65787000  0.41439900  1.0\n  O  O39  1  0.81856700  0.34115200  0.09811200  1.0\n", "composition": {"Al": 10.0, "Cu": 6.0, "O": 24.0}, "description": "", "elements": ["Al", "Cu", "O"], "formula": "Al5(CuO4)3", "identifiers": {"materials_project_id": "mp-1248380"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 4.187038262151259, "energy_above_hull": 0.15291533584375117, "formation_energy_per_atom": -2.3081331059999997, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 11.9982844, "volume": 410.5015686457721}, "record_id": "mp-1248380", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.794392410285396, "alpha": 89.69949515713677, "b": 5.794392410285396, "beta": 89.69949515713677, "c": 14.165144914861301, "gamma": 59.67204847154522, "matrix": [[2.882823, 5.026362, 0.0], [-2.882823, 5.026362, 0.0], [0.0, 0.085645, 14.164886]], "pbc": [true, true, true], "volume": 410.5015686457721}, "properties": {}, "sites": [{"abc": [0.334301, 0.334301, 0.835766], "label": "Al", "properties": {"magmom": -0.005}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 3.432214864994, 11.838530112675999]}, {"abc": [0.665699, 0.665699, 0.164234], "label": "Al", "properties": {"magmom": -0.005}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 6.706154135006, 2.3263558873239996]}, {"abc": [0.163681, 0.163681, 0.665925], "label": "Al", "properties": {"magmom": -0.005}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 1.702473063669, 9.432751709549999]}, {"abc": [0.836319, 0.836319, 0.334075], "label": "Al", "properties": {"magmom": -0.005}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 8.435895936331, 4.7321342904499994]}, {"abc": [0.831202, 0.334832, 0.836153], "label": "Al", "properties": {"magmom": -0.005}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.4309468525099998, 5.932521311993, 11.844011923558]}, {"abc": [0.5, 0.0, 0.5], "label": "Al", "properties": {"magmom": -0.008}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.4414115, 2.5560035, 7.082443]}, {"abc": [0.168798, 0.665168, 0.163847], "label": "Al", "properties": {"magmom": -0.005}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-1.43094685251, 4.205847688007, 2.3208740764419997]}, {"abc": [0.334832, 0.831202, 0.836153], "label": "Al", "properties": {"magmom": -0.005}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-1.4309468525099998, 5.932521311993, 11.844011923558]}, {"abc": [0.0, 0.5, 0.5], "label": "Al", "properties": {"magmom": -0.008}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-1.4414115, 2.5560035, 7.082443]}, {"abc": [0.665168, 0.168798, 0.163847], "label": "Al", "properties": {"magmom": -0.005}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.43094685251, 4.205847688007, 2.3208740764419997]}, {"abc": [0.832637, 0.832637, 0.956947], "label": "Cu", "properties": {"magmom": 0.826}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [0.0, 8.452227679003, 13.555045163042]}, {"abc": [0.501533, 0.501533, 0.620208], "label": "Cu", "properties": {"magmom": 0.792}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [0.0, 5.094890540052, 8.785175616287999]}, {"abc": [0.164551, 0.164551, 0.294068], "label": "Cu", "properties": {"magmom": 0.757}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [0.0, 1.679371240784, 4.165439696248]}, {"abc": [0.835449, 0.835449, 0.705932], "label": "Cu", "properties": {"magmom": 0.757}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [0.0, 8.458997759216, 9.999446303752]}, {"abc": [0.498467, 0.498467, 0.379792], "label": "Cu", "properties": {"magmom": 0.792}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [0.0, 5.043478459947999, 5.379710383712]}, {"abc": [0.167363, 0.167363, 0.043053], "label": "Cu", "properties": {"magmom": 0.826}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [0.0, 1.686141320997, 0.609840836958]}, {"abc": [0.021029, 0.460306, 0.754717], "label": "O", "properties": {"magmom": 0.174}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.266357838971, 2.484001690735, 10.690480267261998]}, {"abc": [0.65787, 0.135167, 0.414399], "label": "O", "properties": {"magmom": 0.368}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.506860230569, 4.021582243748999, 5.869914593514]}, {"abc": [0.341152, 0.818567, 0.098112], "label": "O", "properties": {"magmom": 0.342}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.3763029425450002, 5.8375703145180005, 1.389745295232]}, {"abc": [0.181433, 0.658848, 0.901888], "label": "O", "properties": {"magmom": 0.342}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.3763029425450002, 4.300798685482, 12.775140704767999]}, {"abc": [0.864833, 0.34213, 0.585601], "label": "O", "properties": {"magmom": 0.368}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.506860230569, 6.116786756251, 8.294971406486]}, {"abc": [0.539694, 0.978971, 0.245283], "label": "O", "properties": {"magmom": 0.174}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.266357838971, 7.654367309265, 3.474405732738]}, {"abc": [0.659188, 0.659188, 0.902183], "label": "O", "properties": {"magmom": 0.332}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 6.703902491146999, 12.779319346138]}, {"abc": [0.316109, 0.316109, 0.579488], "label": "O", "properties": {"magmom": 0.144}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 3.2273867806759995, 8.208381458367999]}, {"abc": [0.980108, 0.980108, 0.245373], "label": "O", "properties": {"magmom": 0.127}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 9.873770184777, 3.4756805724779998]}, {"abc": [0.500161, 0.500161, 0.763385], "label": "O", "properties": {"magmom": 0.182}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 5.093360596888999, 10.813261499109998]}, {"abc": [0.181917, 0.181917, 0.426714], "label": "O", "properties": {"magmom": 0.407}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 1.865307312438, 6.044355164603999]}, {"abc": [0.833642, 0.833642, 0.095298], "label": "O", "properties": {"magmom": 0.121}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 8.388534738018, 1.3498853060279998]}, {"abc": [0.019892, 0.019892, 0.754627], "label": "O", "properties": {"magmom": 0.127}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 0.264598815223, 10.689205427522]}, {"abc": [0.683891, 0.683891, 0.420512], "label": "O", "properties": {"magmom": 0.144}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 6.910982219324, 5.9565045416319995]}, {"abc": [0.340812, 0.340812, 0.097817], "label": "O", "properties": {"magmom": 0.332}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 3.4344665088529998, 1.385566653862]}, {"abc": [0.166358, 0.166358, 0.904702], "label": "O", "properties": {"magmom": 0.121}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 1.749834261982, 12.815000693972]}, {"abc": [0.818083, 0.818083, 0.573286], "label": "O", "properties": {"magmom": 0.407}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 8.273061687562, 8.120530835395998]}, {"abc": [0.499839, 0.499839, 0.236615], "label": "O", "properties": {"magmom": 0.182}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 5.045008403110999, 3.35162450089]}, {"abc": [0.658848, 0.181433, 0.901888], "label": "O", "properties": {"magmom": 0.342}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.3763029425450002, 4.300798685482, 12.775140704767999]}, {"abc": [0.34213, 0.864833, 0.585601], "label": "O", "properties": {"magmom": 0.368}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.506860230569, 6.116786756251, 8.294971406486]}, {"abc": [0.978971, 0.539694, 0.245283], "label": "O", "properties": {"magmom": 0.174}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.266357838971, 7.654367309265, 3.474405732738]}, {"abc": [0.460306, 0.021029, 0.754717], "label": "O", "properties": {"magmom": 0.174}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.266357838971, 2.484001690735, 10.690480267261998]}, {"abc": [0.135167, 0.65787, 0.414399], "label": "O", "properties": {"magmom": 0.368}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.506860230569, 4.021582243748999, 5.869914593514]}, {"abc": [0.818567, 0.341152, 0.098112], "label": "O", "properties": {"magmom": 0.342}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.3763029425450002, 5.8375703145180005, 1.389745295232]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Monoclinic", "hall": "-C 2y", "number": 12, "point_group": "2/m", "symbol": "C2/m", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_Al5(CuO4)3\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   5.76061597\n_cell_length_b   5.76061597\n_cell_length_c   14.14933789\n_cell_angle_alpha   89.77553133\n_cell_angle_beta   89.77553133\n_cell_angle_gamma   60.07597533\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Al5(CuO4)3\n_chemical_formula_sum   'Al10 Cu6 O24'\n_cell_volume   406.94163656\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  0.33249000  0.33249000  0.83200100  1.0\n  Al  Al1  1  0.33253100  0.83577800  0.83096600  1.0\n  Al  Al2  1  0.99795500  0.99795500  0.50086400  1.0\n  Al  Al3  1  0.83577800  0.33253100  0.83096600  1.0\n  Al  Al4  1  0.82946500  0.82946500  0.33135100  1.0\n  Al  Al5  1  0.99801100  0.50527400  0.50128000  1.0\n  Al  Al6  1  0.50527400  0.99801100  0.50128000  1.0\n  Al  Al7  1  0.66719600  0.16714300  0.16498400  1.0\n  Al  Al8  1  0.16714300  0.66719600  0.16498400  1.0\n  Al  Al9  1  0.16246400  0.16246400  0.04278900  1.0\n  Cu  Cu10  1  0.83131700  0.83131700  0.96294500  1.0\n  Cu  Cu11  1  0.50418600  0.50418600  0.99969400  1.0\n  Cu  Cu12  1  0.50027600  0.50027600  0.62734000  1.0\n  Cu  Cu13  1  0.16834900  0.16834900  0.28819600  1.0\n  Cu  Cu14  1  0.16685300  0.16685300  0.66985200  1.0\n  Cu  Cu15  1  0.50200600  0.50200600  0.36746500  1.0\n  O  O16  1  0.65638400  0.65638400  0.90567100  1.0\n  O  O17  1  0.50030200  0.50030200  0.76535200  1.0\n  O  O18  1  0.65252100  0.19765600  0.90906300  1.0\n  O  O19  1  0.19765600  0.65252100  0.90906300  1.0\n  O  O20  1  0.31803900  0.31803900  0.57667600  1.0\n  O  O21  1  0.45866600  0.02176700  0.75900800  1.0\n  O  O22  1  0.16840800  0.16840800  0.91464100  1.0\n  O  O23  1  0.16711500  0.16711500  0.43179200  1.0\n  O  O24  1  0.31757500  0.86484600  0.57669200  1.0\n  O  O25  1  0.02176700  0.45866600  0.75900800  1.0\n  O  O26  1  0.86484600  0.31757500  0.57669200  1.0\n  O  O27  1  0.02044200  0.02044200  0.75935400  1.0\n  O  O28  1  0.13272300  0.68487500  0.42047400  1.0\n  O  O29  1  0.98294600  0.98294600  0.24634300  1.0\n  O  O30  1  0.83368700  0.83368700  0.56275300  1.0\n  O  O31  1  0.68487500  0.13272300  0.42047400  1.0\n  O  O32  1  0.84538600  0.84538600  0.09432400  1.0\n  O  O33  1  0.00698600  0.53182400  0.25210300  1.0\n  O  O34  1  0.53182400  0.00698600  0.25210300  1.0\n  O  O35  1  0.68260100  0.68260100  0.42108100  1.0\n  O  O36  1  0.82056300  0.31456800  0.08277000  1.0\n  O  O37  1  0.48313900  0.48313900  0.23665400  1.0\n  O  O38  1  0.31456800  0.82056300  0.08277000  1.0\n  O  O39  1  0.33451000  0.33451000  0.08889300  1.0\n", "composition": {"Al": 10.0, "Cu": 6.0, "O": 24.0}, "description": "", "elements": ["Al", "Cu", "O"], "formula": "Al5(CuO4)3", "identifiers": {"materials_project_id": "mp-1362276"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 4.223666541330805, "energy_above_hull": 0.12808046934375028, "formation_energy_per_atom": -2.3329679725000005, "is_stable": false, "ordering": "FiM", "theoretical": true, "total_magnetization": 6.9005969, "volume": 406.94163655528536}, "record_id": "mp-1362276", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.760615967000924, "alpha": 89.77553132852637, "b": 5.760615967000924, "beta": 89.77553132852637, "c": 14.14933789180038, "gamma": 60.07597533008342, "matrix": [[2.883615, 4.986929, 0.0], [-2.883615, 4.986929, 0.0], [0.0, 0.064033, 14.149193]], "pbc": [true, true, true], "volume": 406.94163655528536}, "properties": {}, "sites": [{"abc": [0.33249, 0.33249, 0.832001], "label": "Al", "properties": {"magmom": 0.001}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 3.369483566453, 11.772142725193]}, {"abc": [0.332531, 0.835778, 0.830966], "label": "Al", "properties": {"magmom": 0.001}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-1.4511705979049998, 5.8794832789389995, 11.757498310438]}, {"abc": [0.997955, 0.997955, 0.500864], "label": "Al", "properties": {"magmom": -0.004}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 9.985533284902, 7.086821402752]}, {"abc": [0.835778, 0.332531, 0.830966], "label": "Al", "properties": {"magmom": 0.001}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.4511705979049998, 5.8794832789389995, 11.757498310438]}, {"abc": [0.829465, 0.829465, 0.331351], "label": "Al", "properties": {"magmom": -0.005}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 8.294183524552999, 4.688349249743]}, {"abc": [0.998011, 0.505274, 0.50128], "label": "Al", "properties": {"magmom": -0.003}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.420863804255, 7.528874024005, 7.092707467039999]}, {"abc": [0.505274, 0.998011, 0.50128], "label": "Al", "properties": {"magmom": -0.003}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-1.420863804255, 7.528874024005, 7.092707467039999]}, {"abc": [0.667196, 0.167143, 0.164984], "label": "Al", "properties": {"magmom": -0.007}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.441960331595, 4.171353775403, 2.334390457912]}, {"abc": [0.167143, 0.667196, 0.164984], "label": "Al", "properties": {"magmom": -0.007}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-1.441960331595, 4.171353775403, 2.334390457912]}, {"abc": [0.162464, 0.162464, 0.042789], "label": "Al", "properties": {"magmom": 0.003}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 1.623132774149, 0.605429819277]}, {"abc": [0.831317, 0.831317, 0.962945], "label": "Cu", "properties": {"magmom": 0.576}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [0.0, 8.353097968171, 13.624894653385]}, {"abc": [0.504186, 0.504186, 0.999694], "label": "Cu", "properties": {"magmom": 0.557}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [0.0, 5.09269297549, 14.144863346942]}, {"abc": [0.500276, 0.500276, 0.62734], "label": "Cu", "properties": {"magmom": 0.615}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [0.0, 5.029852247028001, 8.87635473662]}, {"abc": [0.168349, 0.168349, 0.288196], "label": "Cu", "properties": {"magmom": 0.78}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [0.0, 1.69754307491, 4.077740825828]}, {"abc": [0.166853, 0.166853, 0.669852], "label": "Cu", "properties": {"magmom": -0.184}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [0.0, 1.70706076199, 9.477865229436]}, {"abc": [0.502006, 0.502006, 0.367465], "label": "Cu", "properties": {"magmom": 0.758}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [0.0, 5.0304664454929995, 5.199333205745]}, {"abc": [0.656384, 0.656384, 0.905671], "label": "O", "properties": {"magmom": 0.206}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 6.604673640615, 12.814513773503]}, {"abc": [0.500302, 0.500302, 0.765352], "label": "O", "properties": {"magmom": 0.099}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 5.0389488897320005, 10.829113160936]}, {"abc": [0.652521, 0.197656, 0.909063], "label": "O", "properties": {"magmom": 0.124}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.311655536975, 4.297982367512, 12.862507836158999]}, {"abc": [0.197656, 0.652521, 0.909063], "label": "O", "properties": {"magmom": 0.124}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.311655536975, 4.297982367512, 12.862507836158999]}, {"abc": [0.318039, 0.318039, 0.576676], "label": "O", "properties": {"magmom": 0.103}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 3.20900211877, 8.159500022468]}, {"abc": [0.458666, 0.021767, 0.759008], "label": "O", "properties": {"magmom": -0.111}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.2598485098849999, 2.4444868195210003, 10.739350680544]}, {"abc": [0.168408, 0.168408, 0.914641], "label": "O", "properties": {"magmom": 0.002}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 1.738244685217, 12.941432034713001]}, {"abc": [0.167115, 0.167115, 0.431792], "label": "O", "properties": {"magmom": 0.138}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 1.6944302168060001, 6.1095083438560005]}, {"abc": [0.317575, 0.864846, 0.576692], "label": "O", "properties": {"magmom": 0.112}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.578118864665, 5.933576893945, 8.159726409556]}, {"abc": [0.021767, 0.458666, 0.759008], "label": "O", "properties": {"magmom": -0.111}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.2598485098849999, 2.4444868195210003, 10.739350680544]}, {"abc": [0.864846, 0.317575, 0.576692], "label": "O", "properties": {"magmom": 0.112}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.578118864665, 5.933576893945, 8.159726409556]}, {"abc": [0.020442, 0.020442, 0.759354], "label": "O", "properties": {"magmom": -0.112}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 0.252509319918, 10.744246301322]}, {"abc": [0.132723, 0.684875, 0.420474], "label": "O", "properties": {"magmom": 0.159}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.59219378948, 4.104227388184, 5.949367777482]}, {"abc": [0.982946, 0.982946, 0.246343], "label": "O", "properties": {"magmom": 0.148}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 9.819537906987, 3.485554651199]}, {"abc": [0.833687, 0.833687, 0.562753], "label": "O", "properties": {"magmom": 0.152}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 8.351110517295, 7.962500808329]}, {"abc": [0.684875, 0.132723, 0.420474], "label": "O", "properties": {"magmom": 0.159}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.59219378948, 4.104227388184, 5.949367777482]}, {"abc": [0.845386, 0.845386, 0.094324], "label": "O", "properties": {"magmom": 0.387}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 8.43779976788, 1.3346084805320002]}, {"abc": [0.006986, 0.531824, 0.252103], "label": "O", "properties": {"magmom": 0.368}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.5134307293699998, 2.703150125889, 3.5670540028790003]}, {"abc": [0.531824, 0.006986, 0.252103], "label": "O", "properties": {"magmom": 0.368}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.5134307293699998, 2.703150125889, 3.5670540028790003]}, {"abc": [0.682601, 0.682601, 0.421081], "label": "O", "properties": {"magmom": 0.083}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 6.835128524331, 5.957956337633]}, {"abc": [0.820563, 0.314568, 0.08277], "label": "O", "properties": {"magmom": 0.139}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.4590947719249998, 5.666117714109001, 1.17112870461]}, {"abc": [0.483139, 0.483139, 0.236654], "label": "O", "properties": {"magmom": 0.357}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 4.833913445844, 3.348463120222]}, {"abc": [0.314568, 0.820563, 0.08277], "label": "O", "properties": {"magmom": 0.139}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.4590947719249998, 5.666117714109001, 1.17112870461]}, {"abc": [0.33451, 0.33451, 0.088893], "label": "O", "properties": {"magmom": 0.103}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 3.3420473250489997, 1.2577642133490001]}], "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_AlCu7O12\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   6.26826936\n_cell_length_b   6.26826936\n_cell_length_c   6.26826936\n_cell_angle_alpha   109.47122063\n_cell_angle_beta   109.47122063\n_cell_angle_gamma   109.47122063\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   AlCu7O12\n_chemical_formula_sum   'Al1 Cu7 O12'\n_cell_volume   189.59245949\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  0.00000000  0.00000000  0.00000000  1.0\n  Cu  Cu1  1  0.00000000  0.00000000  0.50000000  1.0\n  Cu  Cu2  1  0.00000000  0.50000000  0.00000000  1.0\n  Cu  Cu3  1  0.50000000  0.00000000  0.00000000  1.0\n  Cu  Cu4  1  0.50000000  0.50000000  0.50000000  1.0\n  Cu  Cu5  1  0.00000000  0.50000000  0.50000000  1.0\n  Cu  Cu6  1  0.50000000  0.00000000  0.50000000  1.0\n  Cu  Cu7  1  0.50000000  0.50000000  0.00000000  1.0\n  O  O8  1  0.29927400  0.13326800  0.83399400  1.0\n  O  O9  1  0.70072600  0.86673200  0.16600600  1.0\n  O  O10  1  0.70072600  0.53471900  0.83399400  1.0\n  O  O11  1  0.46528100  0.16600600  0.29927400  1.0\n  O  O12  1  0.16600600  0.29927400  0.46528100  1.0\n  O  O13  1  0.83399400  0.29927400  0.13326800  1.0\n  O  O14  1  0.86673200  0.16600600  0.70072600  1.0\n  O  O15  1  0.83399400  0.70072600  0.53471900  1.0\n  O  O16  1  0.29927400  0.46528100  0.16600600  1.0\n  O  O17  1  0.53471900  0.83399400  0.70072600  1.0\n  O  O18  1  0.16600600  0.70072600  0.86673200  1.0\n  O  O19  1  0.13326800  0.83399400  0.29927400  1.0\n", "composition": {"Al": 1.0, "Cu": 7.0, "O": 12.0}, "description": "", "elements": ["Al", "Cu", "O"], "formula": "AlCu7O12", "identifiers": {"materials_project_id": "mp-1045627"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 5.813837517791387, "energy_above_hull": 0.22560144046875052, "formation_energy_per_atom": -0.9481102465, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0004688, "volume": 189.59245948622333}, "record_id": "mp-1045627", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 6.2682693559312685, "alpha": 109.47122063449069, "b": 6.2682693559312685, "beta": 109.47122063449069, "c": 6.2682693559312685, "gamma": 109.47122063449069, "matrix": [[-3.618987, 3.618987, 3.618987], [3.618987, -3.618987, 3.618987], [3.618987, 3.618987, -3.618987]], "pbc": [true, true, true], "volume": 189.59245948622333}, "properties": {}, "sites": [{"abc": [0.0, 0.0, 0.0], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.0, 0.0, 0.5], "label": "Cu", "properties": {"magmom": 0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [1.8094935, 1.8094935, -1.8094935]}, {"abc": [0.0, 0.5, 0.0], "label": "Cu", "properties": {"magmom": 0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [1.8094935, -1.8094935, 1.8094935]}, {"abc": [0.5, 0.0, 0.0], "label": "Cu", "properties": {"magmom": 0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [-1.8094935, 1.8094935, 1.8094935]}, {"abc": [0.5, 0.5, 0.5], "label": "Cu", "properties": {"magmom": 0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [1.8094935, 1.8094935, 1.8094935]}, {"abc": [0.0, 0.5, 0.5], "label": "Cu", "properties": {"magmom": 0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [3.618987, 0.0, 0.0]}, {"abc": [0.5, 0.0, 0.5], "label": "Cu", "properties": {"magmom": 0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [0.0, 3.618987, 0.0]}, {"abc": [0.5, 0.5, 0.0], "label": "Cu", "properties": {"magmom": 0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [0.0, 0.0, 3.618987]}, {"abc": [0.299274, 0.133268, 0.833994], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.417439888156, 3.6189870000000006, -1.4528495691240004]}, {"abc": [0.700726, 0.866732, 0.166006], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.2015471118440002, -2.220446049250313e-16, 5.071836569124]}, {"abc": [0.700726, 0.534719, 0.833994], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.417436269169001, 3.618990618987, 1.4528459501370001]}, {"abc": [0.465281, 0.166006, 0.299274], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-3.6189870000757907e-06, 2.1661410498630005, 1.201550730831]}, {"abc": [0.166006, 0.299274, 0.465281], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.1661410498630005, 1.201550730831, -3.6189870000757907e-06]}, {"abc": [0.833994, 0.299274, 0.133268], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.4528495691240004, 2.417439888156, 3.6189870000000006]}, {"abc": [0.866732, 0.166006, 0.700726], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-4.440892098500626e-16, 5.071836569124001, 1.201547111844]}, {"abc": [0.833994, 0.700726, 0.534719], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.4528459501369997, 2.417436269169001, 3.6189906189869996]}, {"abc": [0.299274, 0.465281, 0.166006], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.201550730831, -3.6189870000757907e-06, 2.1661410498630005]}, {"abc": [0.534719, 0.833994, 0.700726], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.618990618987, 1.4528459501369997, 2.417436269169001]}, {"abc": [0.166006, 0.700726, 0.866732], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.071836569124, 1.2015471118440002, -4.440892098500626e-16]}, {"abc": [0.133268, 0.833994, 0.299274], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.6189870000000006, -1.4528495691240002, 2.417439888156]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Cubic", "hall": "-I 2 2 3", "number": 204, "point_group": "m-3", "symbol": "Im-3", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_AlCuO2\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   2.84277285\n_cell_length_b   2.84277263\n_cell_length_c   11.29784621\n_cell_angle_alpha   90.00000000\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   120.00000266\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   AlCuO2\n_chemical_formula_sum   'Al2 Cu2 O4'\n_cell_volume   79.06978601\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  -0.00000000  0.00000000  -0.00000000  1.0\n  Al  Al1  1  -0.00000000  0.00000000  0.50000000  1.0\n  Cu  Cu2  1  0.66666700  0.33333300  0.75000000  1.0\n  Cu  Cu3  1  0.33333300  0.66666700  0.25000000  1.0\n  O  O4  1  0.33333300  0.66666700  0.41487475  1.0\n  O  O5  1  0.66666700  0.33333300  0.91487475  1.0\n  O  O6  1  0.33333300  0.66666700  0.08512525  1.0\n  O  O7  1  0.66666700  0.33333300  0.58512525  1.0\n", "composition": {"Al": 2.0, "Cu": 2.0, "O": 4.0}, "description": "", "elements": ["Al", "Cu", "O"], "formula": "AlCuO2", "identifiers": {"materials_project_id": "mp-3098"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 1.8105000000000002, "density": 5.1463342065498825, "energy_above_hull": 0.0, "formation_energy_per_atom": -2.4176243612499864, "is_stable": true, "ordering": "Unknown", "theoretical": false, "total_magnetization": 0.0, "volume": 79.06978600731826}, "record_id": "mp-3098", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 2.84277285, "alpha": 90.0, "b": 2.842772631413512, "beta": 90.0, "c": 11.29784621, "gamma": 120.00000265993143, "matrix": [[2.84277285, 0.0, -0.0], [-1.42138643, 2.46191325, 0.0], [0.0, 0.0, 11.29784621]], "pbc": [true, true, true], "volume": 79.06978600731826}, "properties": {}, "sites": [{"abc": [-0.0, 0.0, -0.0], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [-0.0, 0.0, 0.5], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 0.0, 5.648923105]}, {"abc": [0.666667, 0.333333, 0.75], "label": "Cu", "properties": {}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [1.4213878447197597, 0.82063692936225, 8.473384657499999]}, {"abc": [0.333333, 0.666667, 0.25], "label": "Cu", "properties": {}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [-1.4247197601680028e-06, 1.6412763206377499, 2.8244615525]}, {"abc": [0.333333, 0.666667, 0.41487475], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.4247197601680028e-06, 1.6412763206377499, 4.687191121912197]}, {"abc": [0.666667, 0.333333, 0.91487475], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.4213878447197597, 0.82063692936225, 10.336114226912196]}, {"abc": [0.333333, 0.666667, 0.08512525], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.4247197601680028e-06, 1.6412763206377499, 0.9617319830878025]}, {"abc": [0.666667, 0.333333, 0.58512525], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.4213878447197597, 0.82063692936225, 6.610655088087802]}], "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_AlCuO2\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   5.88135224\n_cell_length_b   5.88135233\n_cell_length_c   5.88135278\n_cell_angle_alpha   27.96363061\n_cell_angle_beta   27.96364178\n_cell_angle_gamma   27.96361800\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   AlCuO2\n_chemical_formula_sum   'Al1 Cu1 O2'\n_cell_volume   39.50664508\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  0.50000000  0.50000000  0.50000000  1.0\n  Cu  Cu1  1  0.00000000  -0.00000000  -0.00000000  1.0\n  O  O2  1  0.89010528  0.89010528  0.89010528  1.0\n  O  O3  1  0.10989472  0.10989472  0.10989472  1.0\n", "composition": {"Al": 1.0, "Cu": 1.0, "O": 2.0}, "description": "", "elements": ["Al", "Cu", "O"], "formula": "AlCuO2", "identifiers": {"materials_project_id": "mp-3748"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 1.8148, "density": 5.150013923534141, "energy_above_hull": 0.0003699362499869352, "formation_energy_per_atom": -2.417254424999987, "is_stable": false, "ordering": "Unknown", "theoretical": false, "total_magnetization": 0.0, "volume": 39.50664507667943}, "record_id": "mp-3748", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.881352236930663, "alpha": 27.963630605370046, "b": 5.881352334674827, "beta": 27.963641779225192, "c": 5.881352781567618, "gamma": 27.963618004662134, "matrix": [[2.76349999, 0.00386241, 5.19166226], [1.29869841, 2.43932997, 5.19166226], [0.00641937, 0.00386241, 5.88134801]], "pbc": [true, true, true], "volume": 39.506645076679426}, "properties": {}, "sites": [{"abc": [0.5, 0.5, 0.5], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [2.0343088849999997, 1.223527395, 8.132336265]}, {"abc": [0.0, -0.0, -0.0], "label": "Cu", "properties": {}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.89010528, 0.89010528, 0.89010528], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.6214981593788256, 2.1781363890282917, 14.47727089642396]}, {"abc": [0.10989472, 0.10989472, 0.10989472], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.44711961062117445, 0.26891840097170877, 1.7874016335760414]}], "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_AlCuO3\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   6.78166700\n_cell_length_b   4.70912300\n_cell_length_c   6.23274940\n_cell_angle_alpha   85.48211893\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   90.00000000\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   AlCuO3\n_chemical_formula_sum   'Al4 Cu4 O12'\n_cell_volume   198.42876063\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  Al  Al0  1  0.19775600  0.51849200  0.74811100  1.0\n  Al  Al1  1  0.69775600  0.48150800  0.75188900  1.0\n  Al  Al2  1  0.30224400  0.51849200  0.24811100  1.0\n  Al  Al3  1  0.80224400  0.48150800  0.25188900  1.0\n  Cu  Cu4  1  0.00000000  0.00000000  0.50000000  1.0\n  Cu  Cu5  1  0.50000000  0.00000000  0.50000000  1.0\n  Cu  Cu6  1  0.00000000  0.00000000  0.00000000  1.0\n  Cu  Cu7  1  0.50000000  0.00000000  0.00000000  1.0\n  O  O8  1  0.60558100  0.85116800  0.75846200  1.0\n  O  O9  1  0.89441900  0.85116800  0.25846200  1.0\n  O  O10  1  0.18852000  0.69528100  0.00283700  1.0\n  O  O11  1  0.31148000  0.69528100  0.50283700  1.0\n  O  O12  1  0.94357100  0.66078400  0.66967100  1.0\n  O  O13  1  0.55642900  0.66078400  0.16967100  1.0\n  O  O14  1  0.44357100  0.33921600  0.83032900  1.0\n  O  O15  1  0.05642900  0.33921600  0.33032900  1.0\n  O  O16  1  0.68852000  0.30471900  0.49716300  1.0\n  O  O17  1  0.81148000  0.30471900  0.99716300  1.0\n  O  O18  1  0.10558100  0.14883200  0.74153800  1.0\n  O  O19  1  0.39441900  0.14883200  0.24153800  1.0\n", "composition": {"Al": 4.0, "Cu": 4.0, "O": 12.0}, "description": "", "elements": ["Al", "Cu", "O"], "formula": "AlCuO3", "identifiers": {"materials_project_id": "mp-776172"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.35000000000000053, "density": 4.636977024330988, "energy_above_hull": 0.08331138212500022, "formation_energy_per_atom": -2.055902871, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0007792, "volume": 198.42876062512912}, "record_id": "mp-776172", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 6.781667, "alpha": 85.48211893465769, "b": 4.709123, "beta": 90.0, "c": 6.232749402688512, "gamma": 90.0, "matrix": [[6.781667, 0.0, 0.0], [0.0, 4.709123, 0.0], [0.0, 0.490955, 6.213383]], "pbc": [true, true, true], "volume": 198.42876062512912}, "properties": {}, "sites": [{"abc": [0.197756, 0.518492, 0.748111], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.3411153392519999, 2.8089314385209994, 4.648300169513]}, {"abc": [0.697756, 0.481508, 0.751889], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [4.731948839252, 2.636624061479, 4.6717743304870005]}, {"abc": [0.302244, 0.518492, 0.248111], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [2.049718160748, 2.5634539385209996, 1.541608669513]}, {"abc": [0.802244, 0.481508, 0.251889], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [5.440551660748, 2.3911465614789997, 1.565082830487]}, {"abc": [0.0, 0.0, 0.5], "label": "Cu", "properties": {"magmom": -0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [0.0, 0.2454775, 3.1066915]}, {"abc": [0.5, 0.0, 0.5], "label": "Cu", "properties": {"magmom": -0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [3.3908335, 0.2454775, 3.1066915]}, {"abc": [0.0, 0.0, 0.0], "label": "Cu", "properties": {"magmom": -0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.5, 0.0, 0.0], "label": "Cu", "properties": {"magmom": -0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [3.3908335, 0.0, 0.0]}, {"abc": [0.605581, 0.851168, 0.758462], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.106848683527, 4.380625516874001, 4.712614896946]}, {"abc": [0.894419, 0.851168, 0.258462], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [6.065651816472999, 4.135148016874, 1.6059233969460003]}, {"abc": [0.18852, 0.695281, 0.002837], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.2784798628399998, 3.275556587898, 0.017627367571000002]}, {"abc": [0.31148, 0.695281, 0.502837], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.1123536371599996, 3.521034087898, 3.124318867571]}, {"abc": [0.943571, 0.660784, 0.669671], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [6.398984312857, 3.440491458237, 4.160922406993]}, {"abc": [0.556429, 0.660784, 0.169671], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.7735161871429996, 3.195013958237, 1.054230906993]}, {"abc": [0.443571, 0.339216, 0.830329], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.0081508128569996, 2.005064041763, 5.159152093007]}, {"abc": [0.056429, 0.339216, 0.330329], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.38268268714299997, 1.759586541763, 2.052460593007]}, {"abc": [0.68852, 0.304719, 0.497163], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.66931336284, 1.679043912102, 3.0890641324290002]}, {"abc": [0.81148, 0.304719, 0.997163], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.503187137159999, 1.924521412102, 6.195755632429001]}, {"abc": [0.105581, 0.148832, 0.741538], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.7160151835269999, 1.064929983126, 4.607459603054]}, {"abc": [0.394419, 0.148832, 0.241538], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.674818316473, 0.8194524831259999, 1.500768103054]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Monoclinic", "hall": "-P 2ybc", "number": 14, "point_group": "2/m", "symbol": "P2_1/c", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_AlCuO3\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   5.28744521\n_cell_length_b   5.28744521\n_cell_length_c   5.28744541\n_cell_angle_alpha   55.62803881\n_cell_angle_beta   55.62803881\n_cell_angle_gamma   55.62803469\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   AlCuO3\n_chemical_formula_sum   'Al2 Cu2 O6'\n_cell_volume   93.92117846\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  0.35000000  0.35000000  0.35000000  1.0\n  Al  Al1  1  0.65000000  0.65000000  0.65000000  1.0\n  Cu  Cu2  1  0.14874500  0.14874500  0.14874500  1.0\n  Cu  Cu3  1  0.85125500  0.85125500  0.85125500  1.0\n  O  O4  1  0.94527000  0.26361200  0.55475700  1.0\n  O  O5  1  0.44524300  0.05473000  0.73638800  1.0\n  O  O6  1  0.73638800  0.44524300  0.05473000  1.0\n  O  O7  1  0.26361200  0.55475700  0.94527000  1.0\n  O  O8  1  0.55475700  0.94527000  0.26361200  1.0\n  O  O9  1  0.05473000  0.73638800  0.44524300  1.0\n", "composition": {"Al": 2.0, "Cu": 2.0, "O": 6.0}, "description": "", "elements": ["Al", "Cu", "O"], "formula": "AlCuO3", "identifiers": {"materials_project_id": "mp-1178579"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.22109999999999985, "density": 4.898307384323728, "energy_above_hull": 0.10938641112500047, "formation_energy_per_atom": -2.0298278419999995, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 4.0100089, "volume": 93.92117845950877}, "record_id": "mp-1178579", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.287445212571379, "alpha": 55.62803880883489, "b": 5.287445212571379, "beta": 55.62803880883489, "c": 5.287445410575602, "gamma": 55.62803469396067, "matrix": [[4.67657, -2.467138, 0.0], [4.67657, 2.467138, 0.0], [3.375024, 0.0, 4.070171]], "pbc": [true, true, true], "volume": 93.92117845950877}, "properties": {}, "sites": [{"abc": [0.35, 0.35, 0.35], "label": "Al", "properties": {"magmom": 0.002}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [4.4548574, 0.0, 1.42455985]}, {"abc": [0.65, 0.65, 0.65], "label": "Al", "properties": {"magmom": 0.002}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [8.2733066, 0.0, 2.64561115]}, {"abc": [0.148745, 0.148745, 0.148745], "label": "Cu", "properties": {"magmom": 0.915}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [1.8932507541799999, 0.0, 0.605417585395]}, {"abc": [0.851255, 0.851255, 0.851255], "label": "Cu", "properties": {"magmom": 0.915}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [10.83491324582, 0.0, 3.464753414605]}, {"abc": [0.94527, 0.263612, 0.554757], "label": "O", "properties": {"magmom": 0.315}, "species": [{"element": "O", "occu": 1.0}], "xyz": [7.525739483907999, -1.6817443548039999, 2.2579558534469997]}, {"abc": [0.445243, 0.05473, 0.736388], "label": "O", "properties": {"magmom": 0.315}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.823485905922, -0.9634494617939999, 2.9972250823480002]}, {"abc": [0.736388, 0.445243, 0.05473], "label": "O", "properties": {"magmom": 0.315}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.710695149189999, -0.7182948930100002, 0.22276045883]}, {"abc": [0.263612, 0.554757, 0.94527], "label": "O", "properties": {"magmom": 0.315}, "species": [{"element": "O", "occu": 1.0}], "xyz": [7.017468850809999, 0.7182948930099997, 3.8474105411700004]}, {"abc": [0.554757, 0.94527, 0.263612], "label": "O", "properties": {"magmom": 0.315}, "species": [{"element": "O", "occu": 1.0}], "xyz": [7.904678094077999, 0.9634494617940002, 1.0729459176520002]}, {"abc": [0.05473, 0.736388, 0.445243], "label": "O", "properties": {"magmom": 0.315}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.202424516092, 1.681744354804, 1.812215146553]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Trigonal", "hall": "-R 3", "number": 148, "point_group": "-3", "symbol": "R-3", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_AlCuO3\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   5.64861604\n_cell_length_b   5.64861604\n_cell_length_c   10.48877300\n_cell_angle_alpha   90.00000000\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   120.00000048\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   AlCuO3\n_chemical_formula_sum   'Al6 Cu6 O18'\n_cell_volume   289.82739014\n_cell_formula_units_Z   6\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  0.66666700  0.33333300  0.23741200  1.0\n  Al  Al1  1  0.33333300  0.66666700  0.73741200  1.0\n  Al  Al2  1  0.66666700  0.33333300  0.73741200  1.0\n  Al  Al3  1  0.33333300  0.66666700  0.23741200  1.0\n  Al  Al4  1  0.00000000  0.00000000  0.76112600  1.0\n  Al  Al5  1  0.00000000  0.00000000  0.26112600  1.0\n  Cu  Cu6  1  0.66968000  0.00000000  0.50035400  1.0\n  Cu  Cu7  1  0.66968000  0.66968000  0.00035400  1.0\n  Cu  Cu8  1  0.00000000  0.33032000  0.00035400  1.0\n  Cu  Cu9  1  0.00000000  0.66968000  0.50035400  1.0\n  Cu  Cu10  1  0.33032000  0.33032000  0.50035400  1.0\n  Cu  Cu11  1  0.33032000  0.00000000  0.00035400  1.0\n  O  O12  1  0.66666700  0.33333300  0.04296100  1.0\n  O  O13  1  0.33333300  0.66666700  0.54296100  1.0\n  O  O14  1  0.66666700  0.33333300  0.54296100  1.0\n  O  O15  1  0.33333300  0.66666700  0.04296100  1.0\n  O  O16  1  0.00000000  0.00000000  0.94174000  1.0\n  O  O17  1  0.00000000  0.00000000  0.44174000  1.0\n  O  O18  1  0.40082500  0.00000000  0.82729500  1.0\n  O  O19  1  0.40082500  0.40082500  0.32729500  1.0\n  O  O20  1  0.00000000  0.59917500  0.32729500  1.0\n  O  O21  1  0.00000000  0.40082500  0.82729500  1.0\n  O  O22  1  0.59917500  0.59917500  0.82729500  1.0\n  O  O23  1  0.59917500  0.00000000  0.32729500  1.0\n  O  O24  1  0.28854800  0.00000000  0.17614800  1.0\n  O  O25  1  0.28854800  0.28854800  0.67614800  1.0\n  O  O26  1  0.00000000  0.71145200  0.67614800  1.0\n  O  O27  1  0.00000000  0.28854800  0.17614800  1.0\n  O  O28  1  0.71145200  0.71145200  0.17614800  1.0\n  O  O29  1  0.71145200  0.00000000  0.67614800  1.0\n", "composition": {"Al": 6.0, "Cu": 6.0, "O": 18.0}, "description": "", "elements": ["Al", "Cu", "O"], "formula": "AlCuO3", "identifiers": {"materials_project_id": "mp-1253258"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 4.762021992832796, "energy_above_hull": 0.16606483279166628, "formation_energy_per_atom": -1.9731494203333342, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.009505, "volume": 289.82739014121466}, "record_id": "mp-1253258", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.648616041375887, "alpha": 90.0, "b": 5.648616041375887, "beta": 90.0, "c": 10.488773, "gamma": 120.00000048461548, "matrix": [[2.824308, -4.891845, 0.0], [2.824308, 4.891845, 0.0], [0.0, 0.0, 10.488773]], "pbc": [true, true, true], "volume": 289.82739014121466}, "properties": {}, "sites": [{"abc": [0.666667, 0.333333, 0.237412], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [2.824308, -1.6306182612300002, 2.490160575476]}, {"abc": [0.333333, 0.666667, 0.737412], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [2.824308, 1.6306182612300002, 7.734547075476]}, {"abc": [0.666667, 0.333333, 0.737412], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [2.824308, -1.6306182612300002, 7.734547075476]}, {"abc": [0.333333, 0.666667, 0.237412], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [2.824308, 1.6306182612300002, 2.490160575476]}, {"abc": [0.0, 0.0, 0.761126], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 0.0, 7.983277838398]}, {"abc": [0.0, 0.0, 0.261126], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 0.0, 2.7388913383980005]}, {"abc": [0.66968, 0.0, 0.500354], "label": "Cu", "properties": {"magmom": 0.001}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [1.89138258144, -3.2759707596000003, 5.248099525642]}, {"abc": [0.66968, 0.66968, 0.000354], "label": "Cu", "properties": {"magmom": 0.001}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [3.78276516288, 0.0, 0.003713025642]}, {"abc": [0.0, 0.33032, 0.000354], "label": "Cu", "properties": {"magmom": 0.001}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [0.93292541856, 1.6158742404, 0.003713025642]}, {"abc": [0.0, 0.66968, 0.500354], "label": "Cu", "properties": {"magmom": 0.001}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [1.89138258144, 3.2759707596000003, 5.248099525642]}, {"abc": [0.33032, 0.33032, 0.500354], "label": "Cu", "properties": {"magmom": 0.001}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [1.86585083712, 0.0, 5.248099525642]}, {"abc": [0.33032, 0.0, 0.000354], "label": "Cu", "properties": {"magmom": 0.001}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [0.93292541856, -1.6158742404, 0.003713025642]}, {"abc": [0.666667, 0.333333, 0.042961], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.824308, -1.6306182612300002, 0.450608176853]}, {"abc": [0.333333, 0.666667, 0.542961], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.824308, 1.6306182612300002, 5.694994676853001]}, {"abc": [0.666667, 0.333333, 0.542961], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.824308, -1.6306182612300002, 5.694994676853001]}, {"abc": [0.333333, 0.666667, 0.042961], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.824308, 1.6306182612300002, 0.450608176853]}, {"abc": [0.0, 0.0, 0.94174], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 0.0, 9.877697085020001]}, {"abc": [0.0, 0.0, 0.44174], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 0.0, 4.63331058502]}, {"abc": [0.400825, 0.0, 0.827295], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.1320532541, -1.960773772125, 8.677309459035]}, {"abc": [0.400825, 0.400825, 0.327295], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.2641065082, 0.0, 3.432922959035]}, {"abc": [0.0, 0.599175, 0.327295], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.6922547459, 2.931071227875, 3.432922959035]}, {"abc": [0.0, 0.400825, 0.827295], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.1320532541, 1.960773772125, 8.677309459035]}, {"abc": [0.599175, 0.599175, 0.827295], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.3845094918, 0.0, 8.677309459035]}, {"abc": [0.599175, 0.0, 0.327295], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.6922547459, -2.931071227875, 3.432922959035]}, {"abc": [0.288548, 0.0, 0.176148], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.814948424784, -1.4115320910600002, 1.847576386404]}, {"abc": [0.288548, 0.288548, 0.676148], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.629896849568, 0.0, 7.091962886404]}, {"abc": [0.0, 0.711452, 0.676148], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.0093595752159996, 3.48031290894, 7.091962886404]}, {"abc": [0.0, 0.288548, 0.176148], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.814948424784, 1.4115320910600002, 1.847576386404]}, {"abc": [0.711452, 0.711452, 0.176148], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.018719150431999, 0.0, 1.847576386404]}, {"abc": [0.711452, 0.0, 0.676148], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.0093595752159996, -3.48031290894, 7.091962886404]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Hexagonal", "hall": "P 6c -2", "number": 185, "point_group": "6mm", "symbol": "P6_3cm", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_AlCuO3\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   4.56359500\n_cell_length_b   4.87081500\n_cell_length_c   8.70290600\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   AlCuO3\n_chemical_formula_sum   'Al4 Cu4 O12'\n_cell_volume   193.45191053\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  Al  Al0  1  0.04200600  0.55499900  0.25000000  1.0\n  Al  Al1  1  0.54200600  0.94500100  0.75000000  1.0\n  Al  Al2  1  0.45799400  0.05499900  0.25000000  1.0\n  Al  Al3  1  0.95799400  0.44500100  0.75000000  1.0\n  Cu  Cu4  1  0.00000000  0.00000000  0.50000000  1.0\n  Cu  Cu5  1  0.50000000  0.50000000  0.50000000  1.0\n  Cu  Cu6  1  0.50000000  0.50000000  0.00000000  1.0\n  Cu  Cu7  1  0.00000000  0.00000000  0.00000000  1.0\n  O  O8  1  0.71707800  0.22359400  0.60416400  1.0\n  O  O9  1  0.21707800  0.27640600  0.39583600  1.0\n  O  O10  1  0.78292200  0.72359400  0.89583600  1.0\n  O  O11  1  0.28292200  0.77640600  0.10416400  1.0\n  O  O12  1  0.28292200  0.77640600  0.39583600  1.0\n  O  O13  1  0.78292200  0.72359400  0.60416400  1.0\n  O  O14  1  0.21707800  0.27640600  0.10416400  1.0\n  O  O15  1  0.71707800  0.22359400  0.89583600  1.0\n  O  O16  1  0.20621800  0.13963500  0.75000000  1.0\n  O  O17  1  0.70621800  0.36036500  0.25000000  1.0\n  O  O18  1  0.29378200  0.63963500  0.75000000  1.0\n  O  O19  1  0.79378200  0.86036500  0.25000000  1.0\n", "composition": {"Al": 4.0, "Cu": 4.0, "O": 12.0}, "description": "", "elements": ["Al", "Cu", "O"], "formula": "AlCuO3", "identifiers": {"materials_project_id": "mp-1347317"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 4.756270441809695, "energy_above_hull": 0.1815604186250006, "formation_energy_per_atom": -1.9576538344999996, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0016568, "volume": 193.4519105341512}, "record_id": "mp-1347317", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.563595, "alpha": 90.0, "b": 4.870815, "beta": 90.0, "c": 8.702906, "gamma": 90.0, "matrix": [[4.563595, 0.0, 0.0], [0.0, 4.870815, 0.0], [0.0, 0.0, 8.702906]], "pbc": [true, true, true], "volume": 193.4519105341512}, "properties": {}, "sites": [{"abc": [0.042006, 0.554999, 0.25], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.19169837157000003, 2.7032974541850003, 2.1757265]}, {"abc": [0.542006, 0.945001, 0.75], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [2.47349587157, 4.602925045815001, 6.527179500000001]}, {"abc": [0.457994, 0.054999, 0.25], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [2.0900991284300003, 0.267889954185, 2.1757265]}, {"abc": [0.957994, 0.445001, 0.75], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [4.37189662843, 2.167517545815, 6.527179500000001]}, {"abc": [0.0, 0.0, 0.5], "label": "Cu", "properties": {"magmom": -0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [0.0, 0.0, 4.351453]}, {"abc": [0.5, 0.5, 0.5], "label": "Cu", "properties": {"magmom": -0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [2.2817975, 2.4354075, 4.351453]}, {"abc": [0.5, 0.5, 0.0], "label": "Cu", "properties": {"magmom": -0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [2.2817975, 2.4354075, 0.0]}, {"abc": [0.0, 0.0, 0.0], "label": "Cu", "properties": {"magmom": -0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.717078, 0.223594, 0.604164], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.27245357541, 1.08908500911, 5.257982500584]}, {"abc": [0.217078, 0.276406, 0.395836], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.99065607541, 1.34632249089, 3.4449234994160003]}, {"abc": [0.782922, 0.723594, 0.895836], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.5729389245900003, 3.52449250911, 7.7963764994160005]}, {"abc": [0.282922, 0.776406, 0.104164], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.2911414245900001, 3.7817299908900006, 0.9065295005840001]}, {"abc": [0.282922, 0.776406, 0.395836], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.2911414245900001, 3.7817299908900006, 3.4449234994160003]}, {"abc": [0.782922, 0.723594, 0.604164], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.5729389245900003, 3.52449250911, 5.257982500584]}, {"abc": [0.217078, 0.276406, 0.104164], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.99065607541, 1.34632249089, 0.9065295005840001]}, {"abc": [0.717078, 0.223594, 0.895836], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.27245357541, 1.08908500911, 7.7963764994160005]}, {"abc": [0.206218, 0.139635, 0.75], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.9410954337100002, 0.6801362525250001, 6.527179500000001]}, {"abc": [0.706218, 0.360365, 0.25], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.2228929337100003, 1.755271247475, 2.1757265]}, {"abc": [0.293782, 0.639635, 0.75], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.34070206629, 3.115543752525, 6.527179500000001]}, {"abc": [0.793782, 0.860365, 0.25], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.62249956629, 4.190678747475, 2.1757265]}], "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_AlCuO3\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   3.15823634\n_cell_length_b   3.15823634\n_cell_length_c   11.22947200\n_cell_angle_alpha   90.00000000\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   120.00000713\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   AlCuO3\n_chemical_formula_sum   'Al2 Cu2 O6'\n_cell_volume   97.00166525\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  0.00000000  0.00000000  0.50000000  1.0\n  Al  Al1  1  0.00000000  0.00000000  0.00000000  1.0\n  Cu  Cu2  1  0.66666700  0.33333300  0.75000000  1.0\n  Cu  Cu3  1  0.33333300  0.66666700  0.25000000  1.0\n  O  O4  1  0.33333300  0.66666700  0.42363200  1.0\n  O  O5  1  0.66666700  0.33333300  0.92363200  1.0\n  O  O6  1  0.66666700  0.33333300  0.57636800  1.0\n  O  O7  1  0.33333300  0.66666700  0.07636800  1.0\n  O  O8  1  0.00000000  0.00000000  0.25000000  1.0\n  O  O9  1  0.00000000  0.00000000  0.75000000  1.0\n", "composition": {"Al": 2.0, "Cu": 2.0, "O": 6.0}, "description": "", "elements": ["Al", "Cu", "O"], "formula": "AlCuO3", "identifiers": {"materials_project_id": "mp-1412082"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 4.742751588833567, "energy_above_hull": 0.20133596912499918, "formation_energy_per_atom": -1.9378782840000006, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 0.6151517, "volume": 97.00166525182577}, "record_id": "mp-1412082", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.1582363402210736, "alpha": 90.0, "b": 3.1582363402210736, "beta": 90.0, "c": 11.229472, "gamma": 120.00000712702985, "matrix": [[1.579118, -2.735113, 0.0], [1.579118, 2.735113, 0.0], [0.0, 0.0, 11.229472]], "pbc": [true, true, true], "volume": 97.00166525182577}, "properties": {}, "sites": [{"abc": [0.0, 0.0, 0.5], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 0.0, 5.614736]}, {"abc": [0.0, 0.0, 0.0], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.666667, 0.333333, 0.75], "label": "Cu", "properties": {"magmom": -0.164}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [1.579118, -0.9117061567420001, 8.422104]}, {"abc": [0.333333, 0.666667, 0.25], "label": "Cu", "properties": {"magmom": -0.164}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [1.579118, 0.9117061567420001, 2.807368]}, {"abc": [0.333333, 0.666667, 0.423632], "label": "O", "properties": {"magmom": -0.03}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.579118, 0.9117061567420001, 4.757163682304]}, {"abc": [0.666667, 0.333333, 0.923632], "label": "O", "properties": {"magmom": -0.032}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.579118, -0.9117061567420001, 10.371899682303999]}, {"abc": [0.666667, 0.333333, 0.576368], "label": "O", "properties": {"magmom": -0.03}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.579118, -0.9117061567420001, 6.472308317695999]}, {"abc": [0.333333, 0.666667, 0.076368], "label": "O", "properties": {"magmom": -0.032}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.579118, 0.9117061567420001, 0.8575723176960001]}, {"abc": [0.0, 0.0, 0.25], "label": "O", "properties": {"magmom": -0.058}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 0.0, 2.807368]}, {"abc": [0.0, 0.0, 0.75], "label": "O", "properties": {"magmom": -0.058}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 0.0, 8.422104]}], "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_AlCuO3\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   3.69914800\n_cell_length_b   3.69914800\n_cell_length_c   3.69914800\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   AlCuO3\n_chemical_formula_sum   'Al1 Cu1 O3'\n_cell_volume   50.61801642\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  0.00000000  0.00000000  0.00000000  1.0\n  Cu  Cu1  1  0.50000000  0.50000000  0.50000000  1.0\n  O  O2  1  0.50000000  0.50000000  0.00000000  1.0\n  O  O3  1  0.50000000  0.00000000  0.50000000  1.0\n  O  O4  1  0.00000000  0.50000000  0.50000000  1.0\n", "composition": {"Al": 1.0, "Cu": 1.0, "O": 3.0}, "description": "", "elements": ["Al", "Cu", "O"], "formula": "AlCuO3", "identifiers": {"materials_project_id": "mp-1504314"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 4.544378015560223, "energy_above_hull": 1.290215500125, "formation_energy_per_atom": -0.848998753, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0006187, "volume": 50.618016416915935}, "record_id": "mp-1504314", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.699148, "alpha": 90.0, "b": 3.699148, "beta": 90.0, "c": 3.699148, "gamma": 90.0, "matrix": [[3.699148, 0.0, 0.0], [0.0, 3.699148, 0.0], [0.0, 0.0, 3.699148]], "pbc": [true, true, true], "volume": 50.618016416915935}, "properties": {}, "sites": [{"abc": [0.0, 0.0, 0.0], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.5, 0.5, 0.5], "label": "Cu", "properties": {"magmom": 0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [1.849574, 1.849574, 1.849574]}, {"abc": [0.5, 0.5, 0.0], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.849574, 1.849574, 0.0]}, {"abc": [0.5, 0.0, 0.5], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.849574, 0.0, 1.849574]}, {"abc": [0.0, 0.5, 0.5], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 1.849574, 1.849574]}], "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"}}}