Buckets:
| {"cif": "# generated using pymatgen\ndata_Mn2Al2O7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.64634130\n_cell_length_b 6.64634130\n_cell_length_c 6.64634130\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 Mn2Al2O7\n_chemical_formula_sum 'Mn4 Al4 O14'\n_cell_volume 207.60266244\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 Mn Mn0 1 0.62500000 0.62500000 0.62500000 1.0\n Mn Mn1 1 0.12500000 0.62500000 0.62500000 1.0\n Mn Mn2 1 0.62500000 0.62500000 0.12500000 1.0\n Mn Mn3 1 0.62500000 0.12500000 0.62500000 1.0\n Al Al4 1 0.12500000 0.12500000 0.12500000 1.0\n Al Al5 1 0.62500000 0.12500000 0.12500000 1.0\n Al Al6 1 0.12500000 0.12500000 0.62500000 1.0\n Al Al7 1 0.12500000 0.62500000 0.12500000 1.0\n O O8 1 0.00000000 0.00000000 0.00000000 1.0\n O O9 1 0.25000000 0.25000000 0.25000000 1.0\n O O10 1 0.27905100 0.27905100 0.72094900 1.0\n O O11 1 0.52905100 0.52905100 0.97094900 1.0\n O O12 1 0.72094900 0.27905100 0.72094900 1.0\n O O13 1 0.72094900 0.27905100 0.27905100 1.0\n O O14 1 0.27905100 0.72094900 0.72094900 1.0\n O O15 1 0.27905100 0.72094900 0.27905100 1.0\n O O16 1 0.72094900 0.72094900 0.27905100 1.0\n O O17 1 0.97094900 0.52905100 0.52905100 1.0\n O O18 1 0.52905100 0.97094900 0.97094900 1.0\n O O19 1 0.97094900 0.97094900 0.52905100 1.0\n O O20 1 0.97094900 0.52905100 0.97094900 1.0\n O O21 1 0.52905100 0.97094900 0.52905100 1.0\n", "composition": {"Al": 4.0, "Mn": 4.0, "O": 14.0}, "description": "", "elements": ["Al", "Mn", "O"], "formula": "Mn2Al2O7", "identifiers": {"materials_project_id": "mp-1255912"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 1.5857999999999999, "density": 4.412609493893685, "energy_above_hull": 0.29672848893939374, "formation_energy_per_atom": -2.2549008368965517, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 11.9971944, "volume": 207.60266243532783}, "record_id": "mp-1255912", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 6.64634129531865, "alpha": 59.99999999999999, "b": 6.64634129531865, "beta": 59.99999999999999, "c": 6.64634129531865, "gamma": 59.99999999999999, "matrix": [[0.0, 4.699673, 4.699673], [4.699673, 0.0, 4.699673], [4.699673, 4.699673, 0.0]], "pbc": [true, true, true], "volume": 207.60266243532783}, "properties": {}, "sites": [{"abc": [0.625, 0.625, 0.625], "label": "Mn", "properties": {"magmom": 3.141}, "species": [{"element": "Mn", "occu": 1.0}], "xyz": [5.87459125, 5.87459125, 5.87459125]}, {"abc": [0.125, 0.625, 0.625], "label": "Mn", "properties": {"magmom": 3.141}, "species": [{"element": "Mn", "occu": 1.0}], "xyz": [5.87459125, 3.52475475, 3.52475475]}, {"abc": [0.625, 0.625, 0.125], "label": "Mn", "properties": {"magmom": 3.141}, "species": [{"element": "Mn", "occu": 1.0}], "xyz": [3.52475475, 3.52475475, 5.87459125]}, {"abc": [0.625, 0.125, 0.625], "label": "Mn", "properties": {"magmom": 3.141}, "species": [{"element": "Mn", "occu": 1.0}], "xyz": [3.52475475, 5.87459125, 3.52475475]}, {"abc": [0.125, 0.125, 0.125], "label": "Al", "properties": {"magmom": 0.023}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.17491825, 1.17491825, 1.17491825]}, {"abc": [0.625, 0.125, 0.125], "label": "Al", "properties": {"magmom": 0.023}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.17491825, 3.52475475, 3.52475475]}, {"abc": [0.125, 0.125, 0.625], "label": "Al", "properties": {"magmom": 0.023}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [3.52475475, 3.52475475, 1.17491825]}, {"abc": [0.125, 0.625, 0.125], "label": "Al", "properties": {"magmom": 0.023}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [3.52475475, 1.17491825, 3.52475475]}, {"abc": [0.0, 0.0, 0.0], "label": "O", "properties": {"magmom": 0.017}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.25, 0.25, 0.25], "label": "O", "properties": {"magmom": 0.017}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.3498365, 2.3498365, 2.3498365]}, {"abc": [0.279051, 0.279051, 0.720949], "label": "O", "properties": {"magmom": -0.085}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.699673, 4.699673, 2.622896900646]}, {"abc": [0.529051, 0.529051, 0.970949], "label": "O", "properties": {"magmom": -0.085}, "species": [{"element": "O", "occu": 1.0}], "xyz": [7.049509499999999, 7.049509499999999, 4.972733400646]}, {"abc": [0.720949, 0.279051, 0.720949], "label": "O", "properties": {"magmom": -0.085}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.699673, 6.776449099353999, 4.699673]}, {"abc": [0.720949, 0.279051, 0.279051], "label": "O", "properties": {"magmom": -0.085}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.622896900646, 4.699673, 4.699673]}, {"abc": [0.279051, 0.720949, 0.720949], "label": "O", "properties": {"magmom": -0.085}, "species": [{"element": "O", "occu": 1.0}], "xyz": [6.776449099353999, 4.699673, 4.699673]}, {"abc": [0.279051, 0.720949, 0.279051], "label": "O", "properties": {"magmom": -0.085}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.699673, 2.622896900646, 4.699673]}, {"abc": [0.720949, 0.720949, 0.279051], "label": "O", "properties": {"magmom": -0.085}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.699673, 4.699673, 6.776449099353999]}, {"abc": [0.970949, 0.529051, 0.529051], "label": "O", "properties": {"magmom": -0.085}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.972733400646, 7.049509499999999, 7.049509499999999]}, {"abc": [0.529051, 0.970949, 0.970949], "label": "O", "properties": {"magmom": -0.085}, "species": [{"element": "O", "occu": 1.0}], "xyz": [9.126285599353999, 7.049509499999999, 7.049509499999999]}, {"abc": [0.970949, 0.970949, 0.529051], "label": "O", "properties": {"magmom": -0.085}, "species": [{"element": "O", "occu": 1.0}], "xyz": [7.049509499999999, 7.049509499999999, 9.126285599353999]}, {"abc": [0.970949, 0.529051, 0.970949], "label": "O", "properties": {"magmom": -0.085}, "species": [{"element": "O", "occu": 1.0}], "xyz": [7.049509499999999, 9.126285599353999, 7.049509499999999]}, {"abc": [0.529051, 0.970949, 0.529051], "label": "O", "properties": {"magmom": -0.085}, "species": [{"element": "O", "occu": 1.0}], "xyz": [7.049509499999999, 4.972733400646, 7.049509499999999]}], "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_Mn2AlO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.96663400\n_cell_length_b 10.41957200\n_cell_length_c 6.29404200\n_cell_angle_alpha 90.00002010\n_cell_angle_beta 89.99937902\n_cell_angle_gamma 90.00028140\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mn2AlO4\n_chemical_formula_sum 'Mn8 Al4 O16'\n_cell_volume 325.71793583\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 Mn Mn0 1 0.50000200 0.50003300 0.99996900 1.0\n Mn Mn1 1 0.50007100 0.49998500 0.49997700 1.0\n Mn Mn2 1 0.96965100 0.27777000 0.24995400 1.0\n Mn Mn3 1 0.03039400 0.72223000 0.74996200 1.0\n Mn Mn4 1 0.00001200 0.00002200 0.00008800 1.0\n Mn Mn5 1 0.00009600 0.00001100 0.49996800 1.0\n Mn Mn6 1 0.46937700 0.22222800 0.75001600 1.0\n Mn Mn7 1 0.53053500 0.77780800 0.25002600 1.0\n Al Al8 1 0.42142200 0.08880400 0.24997000 1.0\n Al Al9 1 0.92141400 0.41116700 0.75005000 1.0\n Al Al10 1 0.07862600 0.58885500 0.25005500 1.0\n Al Al11 1 0.57848200 0.91116000 0.74997400 1.0\n O O12 1 0.75602200 0.06436100 0.75000700 1.0\n O O13 1 0.25614200 0.43565100 0.24997100 1.0\n O O14 1 0.74387500 0.56436100 0.74997200 1.0\n O O15 1 0.24388100 0.93562000 0.25000900 1.0\n O O16 1 0.76924300 0.09348300 0.25000500 1.0\n O O17 1 0.26917800 0.40650500 0.74998700 1.0\n O O18 1 0.73085600 0.59350700 0.24998700 1.0\n O O19 1 0.23077200 0.90650200 0.75000800 1.0\n O O20 1 0.24781800 0.14881000 0.02063800 1.0\n O O21 1 0.24790400 0.14883600 0.47934200 1.0\n O O22 1 0.74798000 0.35111600 0.52065900 1.0\n O O23 1 0.74778600 0.35119300 0.97937900 1.0\n O O24 1 0.25204800 0.64889300 0.02069300 1.0\n O O25 1 0.25223900 0.64881500 0.47935500 1.0\n O O26 1 0.75213000 0.85115000 0.52070600 1.0\n O O27 1 0.75204500 0.85112400 0.97927400 1.0\n", "composition": {"Al": 4.0, "Mn": 8.0, "O": 16.0}, "description": "", "elements": ["Al", "Mn", "O"], "formula": "Mn2AlO4", "identifiers": {"materials_project_id": "mp-768538"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.21720000000000006, "density": 4.095911432592844, "energy_above_hull": 0.06565248999999973, "formation_energy_per_atom": -2.483427134051724, "is_stable": false, "ordering": "AFM", "theoretical": true, "total_magnetization": 8.4e-06, "volume": 325.71793582560326}, "record_id": "mp-768538", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.966634000087887, "alpha": 90.00002010167178, "b": 10.41957200003263, "beta": 89.9993790162045, "c": 6.294042000091913, "gamma": 90.00028140411568, "matrix": [[-1.2e-05, 2.7e-05, 4.966634], [10.419572, -2e-06, -2.6e-05], [-1e-06, 6.294042, 3.4e-05]], "pbc": [true, true, true], "volume": 325.71793582560326}, "properties": {}, "sites": [{"abc": [0.500002, 0.500033, 0.999969], "label": "Mn", "properties": {"magmom": -4.013}, "species": [{"element": "Mn", "occu": 1.0}], "xyz": [5.210122845882999, 6.293859384686001, 2.4833479313559996]}, {"abc": [0.500071, 0.499985, 0.499977], "label": "Mn", "properties": {"magmom": -4.013}, "species": [{"element": "Mn", "occu": 1.0}], "xyz": [5.209623205591, 3.146888738981, 2.483673630622]}, {"abc": [0.969651, 0.27777, 0.249954], "label": "Mn", "properties": {"magmom": -4.607}, "species": [{"element": "Mn", "occu": 1.0}], "xyz": [2.894232628674, 1.5732465991050002, 4.81590290115]}, {"abc": [0.030394, 0.72223, 0.749962], "label": "Mn", "properties": {"magmom": -4.607}, "species": [{"element": "Mn", "occu": 1.0}], "xyz": [7.525326370870001, 4.720291702582, 0.15096259452400002]}, {"abc": [1.2e-05, 2.2e-05, 8.8e-05], "label": "Mn", "properties": {"magmom": 4.014}, "species": [{"element": "Mn", "occu": 1.0}], "xyz": [0.000229230352, 0.000553875976, 5.9602028e-05]}, {"abc": [9.6e-05, 1.1e-05, 0.499968], "label": "Mn", "properties": {"magmom": 4.014}, "species": [{"element": "Mn", "occu": 1.0}], "xyz": [0.00011411417199999999, 3.1468195932260006, 0.00049379549]}, {"abc": [0.469377, 0.222228, 0.750016], "label": "Mn", "properties": {"magmom": 4.607}, "species": [{"element": "Mn", "occu": 1.0}], "xyz": [2.315514263876, 4.720644433395001, 2.3312434896339997]}, {"abc": [0.530535, 0.777808, 0.250026], "label": "Mn", "properties": {"magmom": 4.607}, "species": [{"element": "Mn", "occu": 1.0}], "xyz": [8.104419841730001, 1.5736869139210001, 2.6349614470659994]}, {"abc": [0.421422, 0.088804, 0.24997], "label": "Al", "properties": {"magmom": 0.01}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.925294364854, 1.573332879526, 2.093055023624]}, {"abc": [0.921414, 0.411167, 0.75005], "label": "Al", "properties": {"magmom": -0.01}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [4.284172353506, 4.720870257944, 4.5763409118339995]}, {"abc": [0.078626, 0.588855, 0.250055], "label": "Al", "properties": {"magmom": -0.01}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [6.135615876493, 1.5738576175020003, 0.390499756524]}, {"abc": [0.578482, 0.91116, 0.749974], "label": "Al", "properties": {"magmom": 0.01}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [9.493889531762001, 4.720381651602, 2.8731101785440005]}, {"abc": [0.756022, 0.064361, 0.750007], "label": "O", "properties": {"magmom": -0.028}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.6706042512210001, 4.7205958421659995, 3.7549083968]}, {"abc": [0.256142, 0.435651, 0.249971], "label": "O", "properties": {"magmom": 0.028}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.539293637697, 1.573334017314, 1.2721607381159998]}, {"abc": [0.743875, 0.564361, 0.749972], "label": "O", "properties": {"magmom": 0.028}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.88039039702, 4.720374222727, 3.694565692412]}, {"abc": [0.243881, 0.93562, 0.250009], "label": "O", "properties": {"magmom": -0.028}, "species": [{"element": "O", "occu": 1.0}], "xyz": [9.748756778059, 1.573571859925, 1.21125184074]}, {"abc": [0.769243, 0.093483, 0.250005], "label": "O", "properties": {"magmom": 0.045}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.9740433683549999, 1.573562552805, 3.8205545076739997]}, {"abc": [0.269178, 0.406505, 0.749987], "label": "O", "properties": {"magmom": -0.045}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.235604135737001, 4.72045613225, 1.33692353728]}, {"abc": [0.730856, 0.593507, 0.249987], "label": "O", "properties": {"magmom": -0.045}, "species": [{"element": "O", "occu": 1.0}], "xyz": [6.184079898745, 1.573447223552, 3.6298873270799996]}, {"abc": [0.230772, 0.906502, 0.750008], "label": "O", "properties": {"magmom": 0.045}, "species": [{"element": "O", "occu": 1.0}], "xyz": [9.445359337872, 4.720586270176, 1.146161992668]}, {"abc": [0.247818, 0.14881, 0.020638], "label": "O", "properties": {"magmom": -0.046}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.5505335148660002, 0.129902832262, 1.2308181372440001]}, {"abc": [0.247904, 0.148836, 0.479342], "label": "O", "properties": {"magmom": -0.046}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.550803964002, 3.0170050761, 1.231260863028]}, {"abc": [0.74798, 0.351116, 0.520659], "label": "O", "properties": {"magmom": 0.046}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.658468945933, 3.277069106906, 3.71495147271]}, {"abc": [0.747786, 0.351193, 0.979379], "label": "O", "properties": {"magmom": 0.046}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.6592707965849995, 6.164272047754, 3.714003540192]}, {"abc": [0.252048, 0.648893, 0.020693], "label": "O", "properties": {"magmom": 0.046}, "species": [{"element": "O", "occu": 1.0}], "xyz": [6.761184288527001, 0.130248118616, 1.251813998776]}, {"abc": [0.252239, 0.648815, 0.479355], "label": "O", "properties": {"magmom": 0.046}, "species": [{"element": "O", "occu": 1.0}], "xyz": [6.760371100957001, 3.0170860157329997, 1.252778222406]}, {"abc": [0.75213, 0.85115, 0.520706], "label": "O", "properties": {"magmom": -0.046}, "species": [{"element": "O", "occu": 1.0}], "xyz": [8.868609161534, 3.2773640388620002, 3.7355500045239998]}, {"abc": [0.752045, 0.851124, 0.979274], "label": "O", "properties": {"magmom": -0.046}, "species": [{"element": "O", "occu": 1.0}], "xyz": [8.868337795114, 6.163610288475, 3.735143432622]}], "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_Mn2AlO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.01009348\n_cell_length_b 6.01009348\n_cell_length_c 6.01009260\n_cell_angle_alpha 59.84337721\n_cell_angle_beta 59.84337721\n_cell_angle_gamma 59.84337877\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mn2AlO4\n_chemical_formula_sum 'Mn4 Al2 O8'\n_cell_volume 152.96151249\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 Mn Mn0 1 0.50000000 0.00000000 0.00000000 1.0\n Mn Mn1 1 0.00000000 0.00000000 0.00000000 1.0\n Mn Mn2 1 0.00000000 0.50000000 0.00000000 1.0\n Mn Mn3 1 0.00000000 0.00000000 0.50000000 1.0\n Al Al4 1 0.62120500 0.62120500 0.62120500 1.0\n Al Al5 1 0.37879500 0.37879500 0.37879500 1.0\n O O6 1 0.74483500 0.24544800 0.74483500 1.0\n O O7 1 0.25516500 0.25516500 0.75455200 1.0\n O O8 1 0.75455200 0.25516500 0.25516500 1.0\n O O9 1 0.25764800 0.25764800 0.25764800 1.0\n O O10 1 0.74483500 0.74483500 0.24544800 1.0\n O O11 1 0.25516500 0.75455200 0.25516500 1.0\n O O12 1 0.24544800 0.74483500 0.74483500 1.0\n O O13 1 0.74235200 0.74235200 0.74235200 1.0\n", "composition": {"Al": 2.0, "Mn": 4.0, "O": 8.0}, "description": "", "elements": ["Al", "Mn", "O"], "formula": "Mn2AlO4", "identifiers": {"materials_project_id": "mp-1011710"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 4.360939544289944, "energy_above_hull": 0.11734160678571293, "formation_energy_per_atom": -2.4317380172660106, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 18.0000133, "volume": 152.9615124905215}, "record_id": "mp-1011710", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 6.0100934778850155, "alpha": 59.843377214988756, "b": 6.0100934778850155, "beta": 59.843377214988756, "c": 6.010092604812841, "gamma": 59.84337877343649, "matrix": [[5.208996, -2.99793, 0.0], [5.208996, 2.99793, 0.0], [3.483599, 0.0, 4.897525]], "pbc": [true, true, true], "volume": 152.9615124905215}, "properties": {}, "sites": [{"abc": [0.5, 0.0, 0.0], "label": "Mn", "properties": {"magmom": 4.261}, "species": [{"element": "Mn", "occu": 1.0}], "xyz": [2.604498, -1.498965, 0.0]}, {"abc": [0.0, 0.0, 0.0], "label": "Mn", "properties": {"magmom": 4.578}, "species": [{"element": "Mn", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.0, 0.5, 0.0], "label": "Mn", "properties": {"magmom": 4.261}, "species": [{"element": "Mn", "occu": 1.0}], "xyz": [2.604498, 1.498965, 0.0]}, {"abc": [0.0, 0.0, 0.5], "label": "Mn", "properties": {"magmom": 4.261}, "species": [{"element": "Mn", "occu": 1.0}], "xyz": [1.7417995, 0.0, 2.4487625]}, {"abc": [0.621205, 0.621205, 0.621205], "label": "Al", "properties": {"magmom": 0.028}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [8.635737837155, 0.0, 3.042367017625]}, {"abc": [0.378795, 0.378795, 0.378795], "label": "Al", "properties": {"magmom": 0.028}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [5.265853162845, 0.0, 1.855157982375]}, {"abc": [0.744835, 0.245448, 0.744835], "label": "O", "properties": {"magmom": -0.034}, "species": [{"element": "O", "occu": 1.0}], "xyz": [7.753086647032999, -1.49712726891, 3.647848033375]}, {"abc": [0.255165, 0.255165, 0.754552], "label": "O", "properties": {"magmom": -0.034}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.286863521328, 0.0, 3.6954372838]}, {"abc": [0.754552, 0.255165, 0.255165], "label": "O", "properties": {"magmom": -0.034}, "species": [{"element": "O", "occu": 1.0}], "xyz": [6.148504352967, -1.49712726891, 1.2496769666249998]}, {"abc": [0.257648, 0.257648, 0.257648], "label": "O", "properties": {"magmom": 0.077}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.581717117968, 0.0, 1.2618375212]}, {"abc": [0.744835, 0.744835, 0.245448], "label": "O", "properties": {"magmom": -0.034}, "species": [{"element": "O", "occu": 1.0}], "xyz": [8.614727478672, 0.0, 1.2020877161999999]}, {"abc": [0.255165, 0.754552, 0.255165], "label": "O", "properties": {"magmom": -0.034}, "species": [{"element": "O", "occu": 1.0}], "xyz": [6.148504352967, 1.49712726891, 1.2496769666249998]}, {"abc": [0.245448, 0.744835, 0.744835], "label": "O", "properties": {"magmom": -0.034}, "species": [{"element": "O", "occu": 1.0}], "xyz": [7.753086647032999, 1.49712726891, 3.647848033375]}, {"abc": [0.742352, 0.742352, 0.742352], "label": "O", "properties": {"magmom": 0.077}, "species": [{"element": "O", "occu": 1.0}], "xyz": [10.319873882031999, 0.0, 3.6356874788]}], "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_Mn2AlO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.34204256\n_cell_length_b 6.34204256\n_cell_length_c 6.34204256\n_cell_angle_alpha 130.64899499\n_cell_angle_beta 130.64899499\n_cell_angle_gamma 72.37134897\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mn2AlO4\n_chemical_formula_sum 'Mn4 Al2 O8'\n_cell_volume 143.53159011\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 Mn Mn0 1 0.37500000 0.12500000 0.75000000 1.0\n Mn Mn1 1 0.37500000 0.62500000 0.25000000 1.0\n Mn Mn2 1 0.87500000 0.62500000 0.25000000 1.0\n Mn Mn3 1 0.37500000 0.62500000 0.75000000 1.0\n Al Al4 1 0.00000000 0.00000000 0.00000000 1.0\n Al Al5 1 0.75000000 0.25000000 0.50000000 1.0\n O O6 1 0.15973000 0.67462400 0.89069900 1.0\n O O7 1 0.78392500 0.26903100 0.10930100 1.0\n O O8 1 0.59027000 0.57537600 0.60930100 1.0\n O O9 1 0.96607500 0.98096900 0.39069900 1.0\n O O10 1 0.42462400 0.03392500 0.01489400 1.0\n O O11 1 0.01903100 0.40973000 0.98510600 1.0\n O O12 1 0.73096900 0.84027000 0.51489400 1.0\n O O13 1 0.32537600 0.21607500 0.48510600 1.0\n", "composition": {"Al": 2.0, "Mn": 4.0, "O": 8.0}, "description": "", "elements": ["Al", "Mn", "O"], "formula": "Mn2AlO4", "identifiers": {"materials_project_id": "mp-1258376"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 4.647450140004349, "energy_above_hull": 0.44815357535714284, "formation_energy_per_atom": -2.100926048694582, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 14.0000819, "volume": 143.53159011485192}, "record_id": "mp-1258376", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 6.342042562309638, "alpha": 130.6489949881965, "b": 6.342042562309638, "beta": 130.6489949881965, "c": 6.342042562309638, "gamma": 72.37134896848936, "matrix": [[-2.647667, 2.647667, 5.118713], [2.647667, -2.647667, 5.118713], [2.647667, 2.647667, -5.118713]], "pbc": [true, true, true], "volume": 143.53159011485192}, "properties": {}, "sites": [{"abc": [0.375, 0.125, 0.75], "label": "Mn", "properties": {"magmom": 3.457}, "species": [{"element": "Mn", "occu": 1.0}], "xyz": [1.3238335, 2.647667, -1.27967825]}, {"abc": [0.375, 0.625, 0.25], "label": "Mn", "properties": {"magmom": 3.457}, "species": [{"element": "Mn", "occu": 1.0}], "xyz": [1.3238335, 0.0, 3.8390347499999997]}, {"abc": [0.875, 0.625, 0.25], "label": "Mn", "properties": {"magmom": 3.457}, "species": [{"element": "Mn", "occu": 1.0}], "xyz": [-2.220446049250313e-16, 1.3238335000000003, 6.3983912499999995]}, {"abc": [0.375, 0.625, 0.75], "label": "Mn", "properties": {"magmom": 3.457}, "species": [{"element": "Mn", "occu": 1.0}], "xyz": [2.647667, 1.3238335, 1.27967825]}, {"abc": [0.0, 0.0, 0.0], "label": "Al", "properties": {"magmom": 0.016}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.75, 0.25, 0.5], "label": "Al", "properties": {"magmom": 0.016}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 2.647667, 2.5593565]}, {"abc": [0.15973, 0.674624, 0.890699], "label": "O", "properties": {"magmom": -0.027}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.7215422015310002, 0.9950064969349999, -0.2884138839850001]}, {"abc": [0.783925, 0.269031, 0.109301], "label": "O", "properties": {"magmom": -0.027}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.073875201531, 1.652660503065, 4.8302991160149995]}, {"abc": [0.59027, 0.575376, 0.609301], "label": "O", "properties": {"magmom": -0.027}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.5737917984690002, 1.652660503065, 2.847770383984999]}, {"abc": [0.966075, 0.980969, 0.390699], "label": "O", "properties": {"magmom": -0.027}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.0738752015310002, 0.9950064969350001, 7.966483383984999]}, {"abc": [0.424624, 0.033925, 0.014894], "label": "O", "properties": {"magmom": -0.027}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-0.9950064969350002, 1.0738752015310002, 2.270942616015]}, {"abc": [0.019031, 0.40973, 0.985106], "label": "O", "properties": {"magmom": -0.027}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.642673496935, 1.5737917984690002, -2.847770383985]}, {"abc": [0.730969, 0.84027, 0.514894], "label": "O", "properties": {"magmom": -0.027}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.652660503065, 1.073875201531, 5.407126883985]}, {"abc": [0.325376, 0.216075, 0.485106], "label": "O", "properties": {"magmom": -0.027}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.995006496935, 1.5737917984690002, 0.2884138839850001]}], "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_Mn2AlO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.01018702\n_cell_length_b 6.01018702\n_cell_length_c 6.01018702\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 Mn2AlO4\n_chemical_formula_sum 'Mn4 Al2 O8'\n_cell_volume 153.51434412\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 Mn Mn0 1 0.12500000 0.12500000 0.62500000 1.0\n Mn Mn1 1 0.12500000 0.12500000 0.12500000 1.0\n Mn Mn2 1 0.12500000 0.62500000 0.12500000 1.0\n Mn Mn3 1 0.62500000 0.12500000 0.12500000 1.0\n Al Al4 1 0.75000000 0.75000000 0.75000000 1.0\n Al Al5 1 0.50000000 0.50000000 0.50000000 1.0\n O O6 1 0.87469300 0.37592200 0.87469300 1.0\n O O7 1 0.87407800 0.37530700 0.37530700 1.0\n O O8 1 0.37530700 0.37530700 0.87407800 1.0\n O O9 1 0.37530700 0.37530700 0.37530700 1.0\n O O10 1 0.37592200 0.87469300 0.87469300 1.0\n O O11 1 0.37530700 0.87407800 0.37530700 1.0\n O O12 1 0.87469300 0.87469300 0.37592200 1.0\n O O13 1 0.87469300 0.87469300 0.87469300 1.0\n", "composition": {"Al": 2.0, "Mn": 4.0, "O": 8.0}, "description": "", "elements": ["Al", "Mn", "O"], "formula": "Mn2AlO4", "identifiers": {"materials_project_id": "mp-1402814"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 4.3452350488528415, "energy_above_hull": 0.12107273964285525, "formation_energy_per_atom": -2.4280068844088682, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 18.0000001, "volume": 153.51434412056045}, "record_id": "mp-1402814", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 6.010187022769925, "alpha": 59.99999999999999, "b": 6.010187022769925, "beta": 59.99999999999999, "c": 6.010187022769925, "gamma": 59.99999999999999, "matrix": [[0.0, 4.249844, 4.249844], [4.249844, 0.0, 4.249844], [4.249844, 4.249844, 0.0]], "pbc": [true, true, true], "volume": 153.51434412056045}, "properties": {}, "sites": [{"abc": [0.125, 0.125, 0.625], "label": "Mn", "properties": {"magmom": 4.382}, "species": [{"element": "Mn", "occu": 1.0}], "xyz": [3.187383, 3.187383, 1.062461]}, {"abc": [0.125, 0.125, 0.125], "label": "Mn", "properties": {"magmom": 4.382}, "species": [{"element": "Mn", "occu": 1.0}], "xyz": [1.062461, 1.062461, 1.062461]}, {"abc": [0.125, 0.625, 0.125], "label": "Mn", "properties": {"magmom": 4.382}, "species": [{"element": "Mn", "occu": 1.0}], "xyz": [3.187383, 1.062461, 3.187383]}, {"abc": [0.625, 0.125, 0.125], "label": "Mn", "properties": {"magmom": 4.382}, "species": [{"element": "Mn", "occu": 1.0}], "xyz": [1.062461, 3.187383, 3.187383]}, {"abc": [0.75, 0.75, 0.75], "label": "Al", "properties": {"magmom": 0.031}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [6.374766000000001, 6.374766000000001, 6.374766000000001]}, {"abc": [0.5, 0.5, 0.5], "label": "Al", "properties": {"magmom": 0.031}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [4.249844, 4.249844, 4.249844]}, {"abc": [0.874693, 0.375922, 0.874693], "label": "O", "properties": {"magmom": -0.028}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.31491865406, 7.434617595784001, 5.31491865406]}, {"abc": [0.874078, 0.375307, 0.375307], "label": "O", "properties": {"magmom": -0.028}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.1899924042160004, 5.309691345940001, 5.309691345940001]}, {"abc": [0.375307, 0.375307, 0.874078], "label": "O", "properties": {"magmom": -0.027}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.309691345940001, 5.309691345940001, 3.1899924042160004]}, {"abc": [0.375307, 0.375307, 0.375307], "label": "O", "properties": {"magmom": -0.028}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.1899924042160004, 3.1899924042160004, 3.1899924042160004]}, {"abc": [0.375922, 0.874693, 0.874693], "label": "O", "properties": {"magmom": -0.028}, "species": [{"element": "O", "occu": 1.0}], "xyz": [7.434617595784001, 5.31491865406, 5.31491865406]}, {"abc": [0.375307, 0.874078, 0.375307], "label": "O", "properties": {"magmom": -0.028}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.309691345940001, 3.1899924042160004, 5.309691345940001]}, {"abc": [0.874693, 0.874693, 0.375922], "label": "O", "properties": {"magmom": -0.027}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.31491865406, 5.31491865406, 7.434617595784001]}, {"abc": [0.874693, 0.874693, 0.874693], "label": "O", "properties": {"magmom": -0.028}, "species": [{"element": "O", "occu": 1.0}], "xyz": [7.434617595784001, 7.434617595784001, 7.434617595784001]}], "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_Mn3AlO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.99795722\n_cell_length_b 5.99795722\n_cell_length_c 14.78064290\n_cell_angle_alpha 88.44642136\n_cell_angle_beta 88.44642136\n_cell_angle_gamma 59.12791656\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mn3AlO6\n_chemical_formula_sum 'Mn12 Al4 O24'\n_cell_volume 456.17942170\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 Mn Mn0 1 0.84046600 0.32834200 0.66454000 1.0\n Mn Mn1 1 0.15953400 0.67165800 0.33546000 1.0\n Mn Mn2 1 0.50000000 0.00000000 0.00000000 1.0\n Mn Mn3 1 0.33091300 0.33091300 0.66736800 1.0\n Mn Mn4 1 0.66908700 0.66908700 0.33263200 1.0\n Mn Mn5 1 0.00000000 0.00000000 0.00000000 1.0\n Mn Mn6 1 0.50000000 0.50000000 0.50000000 1.0\n Mn Mn7 1 0.83589000 0.83589000 0.17296100 1.0\n Mn Mn8 1 0.16411000 0.16411000 0.82703900 1.0\n Mn Mn9 1 0.32834200 0.84046600 0.66454000 1.0\n Mn Mn10 1 0.67165800 0.15953400 0.33546000 1.0\n Mn Mn11 1 0.00000000 0.50000000 0.00000000 1.0\n Al Al12 1 0.16568600 0.16568600 0.44576900 1.0\n Al Al13 1 0.49814000 0.49814000 0.13070200 1.0\n Al Al14 1 0.83431400 0.83431400 0.55423100 1.0\n Al Al15 1 0.50186000 0.50186000 0.86929800 1.0\n O O16 1 0.16582100 0.16582100 0.56670900 1.0\n O O17 1 0.50092600 0.50092600 0.25103800 1.0\n O O18 1 0.83747100 0.83747100 0.94415200 1.0\n O O19 1 0.66356100 0.17164100 0.59241100 1.0\n O O20 1 0.98054600 0.54787200 0.26052000 1.0\n O O21 1 0.32919300 0.83965200 0.90874000 1.0\n O O22 1 0.17164100 0.66356100 0.59241100 1.0\n O O23 1 0.54787200 0.98054600 0.26052000 1.0\n O O24 1 0.83965200 0.32919300 0.90874000 1.0\n O O25 1 0.66531300 0.66531300 0.59305600 1.0\n O O26 1 0.98333800 0.98333800 0.26720400 1.0\n O O27 1 0.33670800 0.33670800 0.91809000 1.0\n O O28 1 0.33643900 0.82835900 0.40758900 1.0\n O O29 1 0.67080700 0.16034800 0.09126000 1.0\n O O30 1 0.01945400 0.45212800 0.73948000 1.0\n O O31 1 0.83417900 0.83417900 0.43329100 1.0\n O O32 1 0.16252900 0.16252900 0.05584800 1.0\n O O33 1 0.49907400 0.49907400 0.74896200 1.0\n O O34 1 0.82835900 0.33643900 0.40758900 1.0\n O O35 1 0.16034800 0.67080700 0.09126000 1.0\n O O36 1 0.45212800 0.01945400 0.73948000 1.0\n O O37 1 0.33468700 0.33468700 0.40694400 1.0\n O O38 1 0.66329200 0.66329200 0.08191000 1.0\n O O39 1 0.01666200 0.01666200 0.73279600 1.0\n", "composition": {"Al": 4.0, "Mn": 12.0, "O": 24.0}, "description": "", "elements": ["Al", "Mn", "O"], "formula": "Mn3AlO6", "identifiers": {"materials_project_id": "mp-1045021"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 4.190368606795613, "energy_above_hull": 0.08699264853124866, "formation_energy_per_atom": -2.280084986129311, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 47.9999032, "volume": 456.1794216988884}, "record_id": "mp-1045021", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.997957221876211, "alpha": 88.44642135568982, "b": 5.997957221876211, "beta": 88.44642135568982, "c": 14.780642900227377, "gamma": 59.1279165638572, "matrix": [[2.959361, 5.217056, 0.0], [-2.959361, 5.217056, 0.0], [0.0, 0.460711, 14.773461]], "pbc": [true, true, true], "volume": 456.1794216988884}, "properties": {}, "sites": [{"abc": [0.840466, 0.328342, 0.66454], "label": "Mn", "properties": {"magmom": 3.86}, "species": [{"element": "Mn", "occu": 1.0}], "xyz": [1.5155597927639999, 6.403897677188001, 9.81755577294]}, {"abc": [0.159534, 0.671658, 0.33546], "label": "Mn", "properties": {"magmom": 3.86}, "species": [{"element": "Mn", "occu": 1.0}], "xyz": [-1.5155597927639999, 4.490925322812, 4.95590522706]}, {"abc": [0.5, 0.0, 0.0], "label": "Mn", "properties": {"magmom": 3.925}, "species": [{"element": "Mn", "occu": 1.0}], "xyz": [1.4796805, 2.608528, 0.0]}, {"abc": [0.330913, 0.330913, 0.667368], "label": "Mn", "properties": {"magmom": 3.892}, "species": [{"element": "Mn", "occu": 1.0}], "xyz": [0.0, 3.7602470829040007, 9.859335120648]}, {"abc": [0.669087, 0.669087, 0.332632], "label": "Mn", "properties": {"magmom": 3.892}, "species": [{"element": "Mn", "occu": 1.0}], "xyz": [0.0, 7.134575917096001, 4.9141258793519995]}, {"abc": [0.0, 0.0, 0.0], "label": "Mn", "properties": {"magmom": 3.924}, "species": [{"element": "Mn", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.5, 0.5, 0.5], "label": "Mn", "properties": {"magmom": 4.598}, "species": [{"element": "Mn", "occu": 1.0}], "xyz": [0.0, 5.4474115, 7.3867305]}, {"abc": [0.83589, 0.83589, 0.172961], "label": "Mn", "properties": {"magmom": 3.899}, "species": [{"element": "Mn", "occu": 1.0}], "xyz": [0.0, 8.801454914951, 2.555232588021]}, {"abc": [0.16411, 0.16411, 0.827039], "label": "Mn", "properties": {"magmom": 3.899}, "species": [{"element": "Mn", "occu": 1.0}], "xyz": [0.0, 2.093368085049, 12.218228411978998]}, {"abc": [0.328342, 0.840466, 0.66454], "label": "Mn", "properties": {"magmom": 3.86}, "species": [{"element": "Mn", "occu": 1.0}], "xyz": [-1.5155597927639999, 6.403897677188001, 9.81755577294]}, {"abc": [0.671658, 0.159534, 0.33546], "label": "Mn", "properties": {"magmom": 3.86}, "species": [{"element": "Mn", "occu": 1.0}], "xyz": [1.5155597927639999, 4.490925322812, 4.95590522706]}, {"abc": [0.0, 0.5, 0.0], "label": "Mn", "properties": {"magmom": 3.925}, "species": [{"element": "Mn", "occu": 1.0}], "xyz": [-1.4796805, 2.608528, 0.0]}, {"abc": [0.165686, 0.165686, 0.445769], "label": "Al", "properties": {"magmom": 0.022}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 1.934156962591, 6.585550936509]}, {"abc": [0.49814, 0.49814, 0.130702], "label": "Al", "properties": {"magmom": 0.02}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 5.257864400802, 1.9309208996220002]}, {"abc": [0.834314, 0.834314, 0.554231], "label": "Al", "properties": {"magmom": 0.022}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 8.960666037409, 8.187910063491]}, {"abc": [0.50186, 0.50186, 0.869298], "label": "Al", "properties": {"magmom": 0.02}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 5.6369585991980005, 12.842540100377999]}, {"abc": [0.165821, 0.165821, 0.566709], "label": "O", "properties": {"magmom": 0.073}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 1.991283956051, 8.372253309849]}, {"abc": [0.500926, 0.500926, 0.251038], "label": "O", "properties": {"magmom": 0.072}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 5.34237395573, 3.7087001025179998]}, {"abc": [0.837471, 0.837471, 0.944152], "label": "O", "properties": {"magmom": -0.121}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 9.173247422824, 13.948392750072]}, {"abc": [0.663561, 0.171641, 0.592411], "label": "O", "properties": {"magmom": -0.003}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.4557688631199999, 4.6302258695330005, 8.751960804471]}, {"abc": [0.980546, 0.547872, 0.26052], "label": "O", "properties": {"magmom": -0.161}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.2804385613140001, 8.093866727128002, 3.8487820597199995]}, {"abc": [0.329193, 0.839652, 0.90874], "label": "O", "properties": {"magmom": 0.027}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.510632456699, 6.516596334460001, 13.42523494914]}, {"abc": [0.171641, 0.663561, 0.592411], "label": "O", "properties": {"magmom": -0.003}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.4557688631199999, 4.6302258695330005, 8.751960804471]}, {"abc": [0.547872, 0.980546, 0.26052], "label": "O", "properties": {"magmom": -0.161}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.2804385613140001, 8.093866727128002, 3.8487820597199995]}, {"abc": [0.839652, 0.329193, 0.90874], "label": "O", "properties": {"magmom": 0.027}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.510632456699, 6.516596334460001, 13.42523494914]}, {"abc": [0.665313, 0.665313, 0.593056], "label": "O", "properties": {"magmom": -0.01}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 7.215177779872001, 8.761489686816]}, {"abc": [0.983338, 0.983338, 0.267204], "label": "O", "properties": {"magmom": -0.12}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 10.3833626479, 3.9475278730439998]}, {"abc": [0.336708, 0.336708, 0.91809], "label": "O", "properties": {"magmom": 0.008}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 3.936223145286, 13.563366809489999]}, {"abc": [0.336439, 0.828359, 0.407589], "label": "O", "properties": {"magmom": -0.003}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.4557688631199999, 6.264597130466999, 6.021500195529]}, {"abc": [0.670807, 0.160348, 0.09126], "label": "O", "properties": {"magmom": 0.027}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.5106324566990001, 4.378226665540001, 1.34822605086]}, {"abc": [0.019454, 0.452128, 0.73948], "label": "O", "properties": {"magmom": -0.161}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.280438561314, 2.800956272872, 10.92467894028]}, {"abc": [0.834179, 0.834179, 0.433291], "label": "O", "properties": {"magmom": 0.073}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 8.903539043949, 6.401207690151]}, {"abc": [0.162529, 0.162529, 0.055848], "label": "O", "properties": {"magmom": -0.121}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 1.7215755771760002, 0.825068249928]}, {"abc": [0.499074, 0.499074, 0.748962], "label": "O", "properties": {"magmom": 0.072}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 5.55244904427, 11.064760897482]}, {"abc": [0.828359, 0.336439, 0.407589], "label": "O", "properties": {"magmom": -0.003}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.4557688631199999, 6.264597130466999, 6.021500195529]}, {"abc": [0.160348, 0.670807, 0.09126], "label": "O", "properties": {"magmom": 0.027}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.5106324566990001, 4.378226665540001, 1.34822605086]}, {"abc": [0.452128, 0.019454, 0.73948], "label": "O", "properties": {"magmom": -0.161}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.280438561314, 2.800956272872, 10.92467894028]}, {"abc": [0.334687, 0.334687, 0.406944], "label": "O", "properties": {"magmom": -0.01}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 3.6796452201280005, 6.011971313184]}, {"abc": [0.663292, 0.663292, 0.08191], "label": "O", "properties": {"magmom": 0.008}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 6.958599854714, 1.21009419051]}, {"abc": [0.016662, 0.016662, 0.732796], "label": "O", "properties": {"magmom": -0.12}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 0.5114603521, 10.825933126956]}], "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_MnAl2O4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.78897440\n_cell_length_b 5.78875964\n_cell_length_c 5.78897120\n_cell_angle_alpha 120.00110743\n_cell_angle_beta 90.00002175\n_cell_angle_gamma 59.99879056\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnAl2O4\n_chemical_formula_sum 'Mn2 Al4 O8'\n_cell_volume 137.16976986\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 Mn Mn0 1 0.00000011 0.00000024 -0.00000062 1.0\n Mn Mn1 1 0.74999989 0.49999976 0.75000062 1.0\n Al Al2 1 0.37500000 0.25000000 0.37500000 1.0\n Al Al3 1 0.37500000 0.25000000 0.87500000 1.0\n Al Al4 1 0.37500000 0.75000000 0.37500000 1.0\n Al Al5 1 0.87500000 0.75000000 0.37500000 1.0\n O O6 1 0.14138577 0.28275702 0.14137784 1.0\n O O7 1 0.17414330 0.21724186 0.60862149 1.0\n O O8 1 0.14137893 0.71724086 0.57585578 1.0\n O O9 1 0.14137771 0.71724387 0.14138603 1.0\n O O10 1 0.60861423 0.21724298 0.60862216 1.0\n O O11 1 0.57585670 0.28275814 0.14137851 1.0\n O O12 1 0.60862229 0.78275613 0.60861397 1.0\n O O13 1 0.60862107 0.78275914 0.17414422 1.0\n", "composition": {"Al": 4.0, "Mn": 2.0, "O": 8.0}, "description": "", "elements": ["Al", "Mn", "O"], "formula": "MnAl2O4", "identifiers": {"materials_project_id": "mp-755882"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 2.6605999999999996, "density": 4.186127650172239, "energy_above_hull": 0.0, "formation_energy_per_atom": -3.047750007561575, "is_stable": true, "ordering": "Unknown", "theoretical": false, "total_magnetization": 10.0000007, "volume": 137.169769855266}, "record_id": "mp-755882", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.788974400000408, "alpha": 120.00110742820195, "b": 5.788759637271243, "beta": 90.00002174524634, "c": 5.788971197814115, "gamma": 59.99879055726886, "matrix": [[5.7889744, -9e-07, -1.98e-06], [2.89448642, 5.01315135, -0.00021102], [-1.1e-06, -3.34221741, 4.72670819]], "pbc": [true, true, true], "volume": 137.169769855266}, "properties": {}, "sites": [{"abc": [1.1e-07, 2.4e-07, -6.2e-07], "label": "Mn", "properties": {}, "species": [{"element": "Mn", "occu": 1.0}], "xyz": [1.3314646067999998e-06, 3.2753310191999995e-06, -2.9306099404000003e-06]}, {"abc": [0.74999989, 0.49999976, 0.75000062], "label": "Mn", "properties": {}, "species": [{"element": "Mn", "occu": 1.0}], "xyz": [5.788971853535393, -9.133283101903089e-05, 3.5449270781099402]}, {"abc": [0.375, 0.25, 0.375], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [2.8944865925, -4.402874999986928e-05, 1.77246207375]}, {"abc": [0.375, 0.25, 0.875], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [2.8944860424999996, -1.6711527337499998, 4.135816168750001]}, {"abc": [0.375, 0.75, 0.375], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [4.3417298025, 2.50653164625, 1.77235656375]}, {"abc": [0.875, 0.75, 0.375], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [7.236217002499999, 2.50653119625, 1.77235557375]}, {"abc": [0.14138577, 0.28275702, 0.14137784], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.6369148020883326, 0.9449881310515897, 0.6681918468823247]}, {"abc": [0.1741433, 0.21724186, 0.60862149], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.636914049773422, -0.9450791729715997, 2.876729994211972]}, {"abc": [0.14137893, 0.71724086, 0.57585578], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.8944823021671553, 1.6710016447779945, 2.72175059948828]}, {"abc": [0.14137771, 0.71724387, 0.14138603], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.894484429939236, 3.1231090969330033, 0.6681388732232725]}, {"abc": [0.60861423, 0.21724298, 0.60862216], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.152058382911667, -0.9450761885515895, 2.8767323006176753]}, {"abc": [0.5758567, 0.28275814, 0.14137851], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.152059135226578, 0.9449911154715998, 0.6681941532880282]}, {"abc": [0.60862229, 0.78275613, 0.60861397], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.788975175060764, 1.8899541955669976, 2.8765742542767274]}, {"abc": [0.60862107, 0.78275914, 0.17414422], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.788977302832845, 3.342061647722006, 0.8229625280117203]}], "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_MnAlO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.85643582\n_cell_length_b 5.24445539\n_cell_length_c 4.97202443\n_cell_angle_alpha 63.53980408\n_cell_angle_beta 117.70240265\n_cell_angle_gamma 91.07212880\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnAlO3\n_chemical_formula_sum 'Mn2 Al2 O6'\n_cell_volume 97.49613700\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 Mn Mn0 1 0.64490600 0.05843800 0.28530100 1.0\n Mn Mn1 1 0.35511900 0.94155400 0.71473100 1.0\n Al Al2 1 0.14859300 0.54518400 0.29963300 1.0\n Al Al3 1 0.85140700 0.45481200 0.70036300 1.0\n O O4 1 0.78499900 0.73946200 0.23406500 1.0\n O O5 1 0.21498300 0.26054700 0.76591700 1.0\n O O6 1 0.08207100 0.71915900 0.84955800 1.0\n O O7 1 0.91793300 0.28083400 0.15043500 1.0\n O O8 1 0.44715200 0.74464300 0.49673700 1.0\n O O9 1 0.55283800 0.25536700 0.50326000 1.0\n", "composition": {"Al": 2.0, "Mn": 2.0, "O": 6.0}, "description": "", "elements": ["Al", "Mn", "O"], "formula": "MnAlO3", "identifiers": {"materials_project_id": "mp-774250"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 1.5922, "density": 4.425479040540372, "energy_above_hull": 0.04634281118750039, "formation_energy_per_atom": -2.673892614586207, "is_stable": false, "ordering": "AFM", "theoretical": true, "total_magnetization": 0.0, "volume": 97.49613700077627}, "record_id": "mp-774250", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.856435824961656, "alpha": 63.53980408335697, "b": 5.2444553895051875, "beta": 117.70240264734767, "c": 4.972024429417961, "gamma": 91.07212880383247, "matrix": [[0.044471, 2.832591, -3.944543], [-5.243635, -0.092634, -0.004823], [-2.250372, 1.747012, 4.074899]], "pbc": [true, true, true], "volume": 97.49613700077627}, "properties": {}, "sites": [{"abc": [0.644906, 0.058438, 0.285301], "label": "Mn", "properties": {"magmom": -3.858}, "species": [{"element": "Mn", "occu": 1.0}], "xyz": [-0.9197813093760001, 2.3197658563659997, -1.3815685348329998]}, {"abc": [0.355119, 0.941554, 0.714731], "label": "Mn", "properties": {"magmom": 3.858}, "species": [{"element": "Mn", "occu": 1.0}], "xyz": [-6.529783641673, 2.167330603865, 1.5071333566100003]}, {"abc": [0.148593, 0.545184, 0.299633], "label": "Al", "properties": {"magmom": -0.002}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-3.526423538013, 0.893863066403, 0.6322133116359999]}, {"abc": [0.851407, 0.454812, 0.700363], "label": "Al", "properties": {"magmom": 0.002}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-3.923082485959, 3.593099316085, -0.5066965919400004]}, {"abc": [0.784999, 0.739462, 0.234065], "label": "O", "properties": {"magmom": 0.064}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-4.369292456020999, 2.563996143281, -2.1462375012479997]}, {"abc": [0.214983, 0.260547, 0.765917], "label": "O", "properties": {"magmom": -0.063}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-3.080251030476, 1.922889590159, 2.271768111433]}, {"abc": [0.082071, 0.719159, 0.849558], "label": "O", "properties": {"magmom": -0.046}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-5.679179059100001, 1.650043021851, 3.1346619522320003]}, {"abc": [0.917933, 0.280834, 0.150435], "label": "O", "properties": {"magmom": 0.046}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.770304304967, 2.836925727867, -3.0091732209359994]}, {"abc": [0.447152, 0.744643, 0.496737], "label": "O", "properties": {"magmom": 0.013}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-5.002593836877001, 2.065424971014, 0.2567513998380002]}, {"abc": [0.552838, 0.255367, 0.50326], "label": "O", "properties": {"magmom": -0.013}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-2.446988293067, 2.4215095357000003, -0.131191227335]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Triclinic", "hall": "-P 1", "number": 2, "point_group": "-1", "symbol": "P-1", "symprec": 0.1, "version": "2.7.0"}}} | |
| {"cif": "# generated using pymatgen\ndata_MnAlO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.02576293\n_cell_length_b 6.00854868\n_cell_length_c 10.61448202\n_cell_angle_alpha 89.99296131\n_cell_angle_beta 90.00154707\n_cell_angle_gamma 127.36064077\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnAlO3\n_chemical_formula_sum 'Mn6 Al6 O18'\n_cell_volume 305.46087391\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 Mn Mn0 1 0.65507400 0.98715500 0.49150200 1.0\n Mn Mn1 1 0.68240500 0.68140400 0.01637100 1.0\n Mn Mn2 1 0.01401100 0.34414000 0.99189700 1.0\n Mn Mn3 1 0.98583800 0.65573000 0.49187200 1.0\n Mn Mn4 1 0.31748000 0.31857700 0.51628300 1.0\n Mn Mn5 1 0.34583200 0.01365500 0.99159700 1.0\n Al Al6 1 0.64322500 0.33385200 0.23880800 1.0\n Al Al7 1 0.35717000 0.66596700 0.73896000 1.0\n Al Al8 1 0.66683500 0.35792800 0.73927600 1.0\n Al Al9 1 0.33308300 0.64166000 0.23932600 1.0\n Al Al10 1 0.96885300 0.97022800 0.75903100 1.0\n Al Al11 1 0.03116500 0.02973600 0.25894400 1.0\n O O12 1 0.74022500 0.39659200 0.04890900 1.0\n O O13 1 0.26007500 0.60363700 0.54899900 1.0\n O O14 1 0.60219300 0.26169100 0.54926600 1.0\n O O15 1 0.39823800 0.73875700 0.04990400 1.0\n O O16 1 0.06279300 0.06163600 0.93211600 1.0\n O O17 1 0.93715800 0.93821500 0.43208300 1.0\n O O18 1 0.44144400 0.00845500 0.82131600 1.0\n O O19 1 0.37346500 0.37460200 0.34012100 1.0\n O O20 1 0.99141200 0.55970800 0.32147500 1.0\n O O21 1 0.00869000 0.44006600 0.82139900 1.0\n O O22 1 0.62557400 0.62534400 0.84038200 1.0\n O O23 1 0.55839800 0.99148100 0.32130500 1.0\n O O24 1 0.29246600 0.04795100 0.16474500 1.0\n O O25 1 0.29096600 0.29250000 0.69414000 1.0\n O O26 1 0.95323600 0.70888700 0.66551100 1.0\n O O27 1 0.04566300 0.29043600 0.16541800 1.0\n O O28 1 0.70928700 0.70736500 0.19415800 1.0\n O O29 1 0.70774700 0.95264200 0.66488800 1.0\n", "composition": {"Al": 6.0, "Mn": 6.0, "O": 18.0}, "description": "", "elements": ["Al", "Mn", "O"], "formula": "MnAlO3", "identifiers": {"materials_project_id": "mp-1258775"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.9551000000000007, "density": 4.237535616019022, "energy_above_hull": 0.17678601385416748, "formation_energy_per_atom": -2.54344941191954, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 23.9984676, "volume": 305.46087390949106}, "record_id": "mp-1258775", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 6.025762933866383, "alpha": 89.99296130828239, "b": 6.0085486825431484, "beta": 90.00154707344785, "c": 10.614482015287841, "gamma": 127.36064076728907, "matrix": [[6.013535, -0.383687, -0.000158], [-3.334673, 4.998261, 0.000479], [2.8e-05, 0.000569, 10.614482]], "pbc": [true, true, true], "volume": 305.460873909491}, "properties": {}, "sites": [{"abc": [0.655074, 0.987155, 0.491502], "label": "Mn", "properties": {"magmom": 3.87}, "species": [{"element": "Mn", "occu": 1.0}], "xyz": [0.6474850633310004, 4.682994624255, 5.217408477517]}, {"abc": [0.682405, 0.681404, 0.016371], "label": "Mn", "properties": {"magmom": 3.9}, "species": [{"element": "Mn", "occu": 1.0}], "xyz": [1.8314072891710005, 3.1440144263080003, 0.173988257348]}, {"abc": [0.014011, 0.34414, 0.991897], "label": "Mn", "properties": {"magmom": 3.869}, "species": [{"element": "Mn", "occu": 1.0}], "xyz": [-1.063310954219, 1.7152900913760003, 10.528635481676002]}, {"abc": [0.985838, 0.65573, 0.491872], "label": "Mn", "properties": {"magmom": 3.869}, "species": [{"element": "Mn", "occu": 1.0}], "xyz": [3.741739963456, 2.899536335992001, 5.22112482257]}, {"abc": [0.31748, 0.318577, 0.516283], "label": "Mn", "properties": {"magmom": 3.902}, "species": [{"element": "Mn", "occu": 1.0}], "xyz": [0.846841427403, 1.4708118108640003, 5.480179046949001]}, {"abc": [0.345832, 0.013655, 0.991597], "label": "Mn", "properties": {"magmom": 3.87}, "species": [{"element": "Mn", "occu": 1.0}], "xyz": [2.034165641021, -0.063875769936, 10.525240407043]}, {"abc": [0.643225, 0.333852, 0.238808], "label": "Al", "properties": {"magmom": 0.012}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [2.7547754866030005, 1.422018242549, 2.534881503014]}, {"abc": [0.35717, 0.665967, 0.73896], "label": "Al", "properties": {"magmom": 0.011}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-0.0729071869610003, 3.192055865837, 7.843940184053]}, {"abc": [0.666835, 0.357928, 0.739276], "label": "Al", "properties": {"magmom": 0.012}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [2.816483473909, 1.5335822906070005, 7.847097882614]}, {"abc": [0.333083, 0.64166, 0.239326], "label": "Al", "properties": {"magmom": 0.012}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-0.13671329764699985, 3.079520712733, 2.540576247158]}, {"abc": [0.968853, 0.970228, 0.759031], "label": "Al", "properties": {"magmom": 0.01}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [2.5908595627790003, 4.478148361136, 8.05703254738]}, {"abc": [0.031165, 0.029736, 0.258944], "label": "Al", "properties": {"magmom": 0.01}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.08825923237900002, 0.136818022877, 2.7485657464820004]}, {"abc": [0.740225, 0.396592, 0.048909], "label": "O", "properties": {"magmom": 0.004}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.1288656804109998, 1.698283446158, 0.5192167121560001]}, {"abc": [0.260075, 0.603637, 0.548999], "label": "O", "properties": {"magmom": 0.003}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-0.44894651860399976, 2.917660259163, 5.8275880537910005]}, {"abc": [0.602193, 0.261691, 0.549266], "label": "O", "properties": {"magmom": 0.004}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.74867014966, 1.0772588261140001, 5.830204273707001]}, {"abc": [0.398238, 0.738757, 0.049904], "label": "O", "properties": {"magmom": 0.005}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-0.06869347281899996, 3.539729953447, 0.529996052727]}, {"abc": [0.062793, 0.061636, 0.932116], "label": "O", "properties": {"magmom": 0.009}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.172098097475, 0.28451033120900004, 9.893948106262]}, {"abc": [0.937158, 0.938215, 0.432083], "label": "O", "properties": {"magmom": 0.01}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.5070043031590004, 4.330113957796001, 4.586638560027]}, {"abc": [0.441444, 0.008455, 0.821316], "label": "O", "properties": {"magmom": -0.01}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.6264672811730003, -0.126648698469, 8.717778200105]}, {"abc": [0.373465, 0.374602, 0.340121], "label": "O", "properties": {"magmom": -0.03}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.9966791970169999, 1.729258430516, 3.6103286592100003]}, {"abc": [0.991412, 0.559708, 0.321475], "label": "O", "properties": {"magmom": -0.01}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.095456607235999, 2.417357691019, 3.4124020579860006]}, {"abc": [0.00869, 0.440066, 0.821399], "label": "O", "properties": {"magmom": -0.01}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.415195590096, 2.1966978612270003, 8.718934318912]}, {"abc": [0.625574, 0.625344, 0.840382], "label": "O", "properties": {"magmom": -0.03}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.6766169222739997, 2.8860860928040006, 8.920420311208002]}, {"abc": [0.558398, 0.991481, 0.321305], "label": "O", "properties": {"magmom": -0.01}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.051689992757000175, 4.7416135836599995, 3.410872831525]}, {"abc": [0.292466, 0.047951, 0.164745], "label": "O", "properties": {"magmom": -0.026}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.598858235147, 0.12754995097400001, 1.748659595991]}, {"abc": [0.290966, 0.2925, 0.69414], "label": "O", "properties": {"magmom": -0.04}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.7743618082300001, 1.350746436518, 7.368030670352]}, {"abc": [0.953236, 0.708887, 0.665511], "label": "O", "properties": {"magmom": -0.026}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.368430344617, 3.1778366601340005, 7.064243475887]}, {"abc": [0.045663, 0.290436, 0.165418], "label": "O", "properties": {"magmom": -0.026}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-0.6939084070190001, 1.4342487551570002, 1.7559582875660003]}, {"abc": [0.709287, 0.707365, 0.194158], "label": "O", "properties": {"magmom": -0.04}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.9064966693240002, 3.263561166998, 2.061113356645]}, {"abc": [0.707747, 0.952642, 0.664888], "label": "O", "properties": {"magmom": -0.026}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.0793304164430004, 4.490378353645, 7.0577861995080005]}], "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_MnAlO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.60445217\n_cell_length_b 5.60445217\n_cell_length_c 11.39488400\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000198\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnAlO3\n_chemical_formula_sum 'Mn6 Al6 O18'\n_cell_volume 309.96086582\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 Mn Mn0 1 0.66693900 0.00000000 0.50169600 1.0\n Mn Mn1 1 0.66693900 0.66693900 0.00169600 1.0\n Mn Mn2 1 0.00000000 0.33306100 0.00169600 1.0\n Mn Mn3 1 0.00000000 0.66693900 0.50169600 1.0\n Mn Mn4 1 0.33306100 0.33306100 0.50169600 1.0\n Mn Mn5 1 0.33306100 0.00000000 0.00169600 1.0\n Al Al6 1 0.66666700 0.33333300 0.25079500 1.0\n Al Al7 1 0.33333300 0.66666700 0.75079500 1.0\n Al Al8 1 0.66666700 0.33333300 0.75079500 1.0\n Al Al9 1 0.33333300 0.66666700 0.25079500 1.0\n Al Al10 1 0.00000000 0.00000000 0.75427300 1.0\n Al Al11 1 0.00000000 0.00000000 0.25427300 1.0\n O O12 1 0.66666700 0.33333300 0.00945000 1.0\n O O13 1 0.33333300 0.66666700 0.50945000 1.0\n O O14 1 0.66666700 0.33333300 0.50945000 1.0\n O O15 1 0.33333300 0.66666700 0.00945000 1.0\n O O16 1 0.00000000 0.00000000 0.98490900 1.0\n O O17 1 0.00000000 0.00000000 0.48490900 1.0\n O O18 1 0.34635600 0.00000000 0.82731500 1.0\n O O19 1 0.34635600 0.34635600 0.32731500 1.0\n O O20 1 0.00000000 0.65364400 0.32731500 1.0\n O O21 1 0.00000000 0.34635600 0.82731500 1.0\n O O22 1 0.65364400 0.65364400 0.82731500 1.0\n O O23 1 0.65364400 0.00000000 0.32731500 1.0\n O O24 1 0.32197000 0.00000000 0.17609900 1.0\n O O25 1 0.32197000 0.32197000 0.67609900 1.0\n O O26 1 0.00000000 0.67803000 0.67609900 1.0\n O O27 1 0.00000000 0.32197000 0.17609900 1.0\n O O28 1 0.67803000 0.67803000 0.17609900 1.0\n O O29 1 0.67803000 0.00000000 0.67609900 1.0\n", "composition": {"Al": 6.0, "Mn": 6.0, "O": 18.0}, "description": "", "elements": ["Al", "Mn", "O"], "formula": "MnAlO3", "identifiers": {"materials_project_id": "mp-1260288"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 4.176015346546458, "energy_above_hull": 0.26972557318750034, "formation_energy_per_atom": -2.4505098525862072, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 24.0000002, "volume": 309.96086581966875}, "record_id": "mp-1260288", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.604452167757344, "alpha": 90.0, "b": 5.604452167757344, "beta": 90.0, "c": 11.394884, "gamma": 120.00000198034283, "matrix": [[2.802226, -4.853598, 0.0], [2.802226, 4.853598, 0.0], [0.0, 0.0, 11.394884]], "pbc": [true, true, true], "volume": 309.96086581966875}, "properties": {}, "sites": [{"abc": [0.666939, 0.0, 0.501696], "label": "Mn", "properties": {"magmom": 3.894}, "species": [{"element": "Mn", "occu": 1.0}], "xyz": [1.8689138062139998, -3.237053796522, 5.716767723264]}, {"abc": [0.666939, 0.666939, 0.001696], "label": "Mn", "properties": {"magmom": 3.894}, "species": [{"element": "Mn", "occu": 1.0}], "xyz": [3.7378276124279997, 0.0, 0.019325723264]}, {"abc": [0.0, 0.333061, 0.001696], "label": "Mn", "properties": {"magmom": 3.893}, "species": [{"element": "Mn", "occu": 1.0}], "xyz": [0.933312193786, 1.616544203478, 0.019325723264]}, {"abc": [0.0, 0.666939, 0.501696], "label": "Mn", "properties": {"magmom": 3.893}, "species": [{"element": "Mn", "occu": 1.0}], "xyz": [1.8689138062139998, 3.237053796522, 5.716767723264]}, {"abc": [0.333061, 0.333061, 0.501696], "label": "Mn", "properties": {"magmom": 3.895}, "species": [{"element": "Mn", "occu": 1.0}], "xyz": [1.866624387572, 0.0, 5.716767723264]}, {"abc": [0.333061, 0.0, 0.001696], "label": "Mn", "properties": {"magmom": 3.894}, "species": [{"element": "Mn", "occu": 1.0}], "xyz": [0.933312193786, -1.616544203478, 0.019325723264]}, {"abc": [0.666667, 0.333333, 0.250795], "label": "Al", "properties": {"magmom": 0.01}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [2.802226, -1.617869235732, 2.8577799327799998]}, {"abc": [0.333333, 0.666667, 0.750795], "label": "Al", "properties": {"magmom": 0.01}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [2.802226, 1.617869235732, 8.555221932779999]}, {"abc": [0.666667, 0.333333, 0.750795], "label": "Al", "properties": {"magmom": 0.01}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [2.802226, -1.617869235732, 8.555221932779999]}, {"abc": [0.333333, 0.666667, 0.250795], "label": "Al", "properties": {"magmom": 0.01}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [2.802226, 1.617869235732, 2.8577799327799998]}, {"abc": [0.0, 0.0, 0.754273], "label": "Al", "properties": {"magmom": 0.011}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 0.0, 8.594853339332]}, {"abc": [0.0, 0.0, 0.254273], "label": "Al", "properties": {"magmom": 0.011}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 0.0, 2.8974113393320002]}, {"abc": [0.666667, 0.333333, 0.00945], "label": "O", "properties": {"magmom": 0.043}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.802226, -1.617869235732, 0.1076816538]}, {"abc": [0.333333, 0.666667, 0.50945], "label": "O", "properties": {"magmom": 0.043}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.802226, 1.617869235732, 5.805123653799999]}, {"abc": [0.666667, 0.333333, 0.50945], "label": "O", "properties": {"magmom": 0.043}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.802226, -1.617869235732, 5.805123653799999]}, {"abc": [0.333333, 0.666667, 0.00945], "label": "O", "properties": {"magmom": 0.043}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.802226, 1.617869235732, 0.1076816538]}, {"abc": [0.0, 0.0, 0.984909], "label": "O", "properties": {"magmom": 0.043}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 0.0, 11.222923805556]}, {"abc": [0.0, 0.0, 0.484909], "label": "O", "properties": {"magmom": 0.043}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 0.0, 5.525481805556]}, {"abc": [0.346356, 0.0, 0.827315], "label": "O", "properties": {"magmom": -0.048}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.970567788456, -1.681072788888, 9.427158456459999]}, {"abc": [0.346356, 0.346356, 0.327315], "label": "O", "properties": {"magmom": -0.047}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.941135576912, 0.0, 3.72971645646]}, {"abc": [0.0, 0.653644, 0.327315], "label": "O", "properties": {"magmom": -0.048}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.831658211544, 3.1725252111119997, 3.72971645646]}, {"abc": [0.0, 0.346356, 0.827315], "label": "O", "properties": {"magmom": -0.048}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.970567788456, 1.681072788888, 9.427158456459999]}, {"abc": [0.653644, 0.653644, 0.827315], "label": "O", "properties": {"magmom": -0.048}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.663316423088, 0.0, 9.427158456459999]}, {"abc": [0.653644, 0.0, 0.327315], "label": "O", "properties": {"magmom": -0.048}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.831658211544, -3.1725252111119997, 3.72971645646]}, {"abc": [0.32197, 0.0, 0.176099], "label": "O", "properties": {"magmom": -0.048}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.90223270522, -1.56271294806, 2.006627677516]}, {"abc": [0.32197, 0.32197, 0.676099], "label": "O", "properties": {"magmom": -0.048}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.80446541044, 0.0, 7.704069677515999]}, {"abc": [0.0, 0.67803, 0.676099], "label": "O", "properties": {"magmom": -0.047}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.8999932947800002, 3.29088505194, 7.704069677515999]}, {"abc": [0.0, 0.32197, 0.176099], "label": "O", "properties": {"magmom": -0.047}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.90223270522, 1.56271294806, 2.006627677516]}, {"abc": [0.67803, 0.67803, 0.176099], "label": "O", "properties": {"magmom": -0.048}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.7999865895600005, 0.0, 2.006627677516]}, {"abc": [0.67803, 0.0, 0.676099], "label": "O", "properties": {"magmom": -0.048}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.8999932947800002, -3.29088505194, 7.704069677515999]}], "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_MnAlO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.87401400\n_cell_length_b 4.95994200\n_cell_length_c 8.30327800\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 MnAlO3\n_chemical_formula_sum 'Mn4 Al4 O12'\n_cell_volume 200.73030708\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 Mn Mn0 1 0.50000000 0.50000000 0.00000000 1.0\n Mn Mn1 1 0.00000000 0.00000000 0.00000000 1.0\n Mn Mn2 1 0.00000000 0.00000000 0.50000000 1.0\n Mn Mn3 1 0.50000000 0.50000000 0.50000000 1.0\n Al Al4 1 0.48359500 0.00801400 0.25000000 1.0\n Al Al5 1 0.98359500 0.49198600 0.75000000 1.0\n Al Al6 1 0.01640500 0.50801400 0.25000000 1.0\n Al Al7 1 0.51640500 0.99198600 0.75000000 1.0\n O O8 1 0.16070100 0.32662200 0.91488600 1.0\n O O9 1 0.66070100 0.17337800 0.08511400 1.0\n O O10 1 0.33929900 0.82662200 0.58511400 1.0\n O O11 1 0.83929900 0.67337800 0.41488600 1.0\n O O12 1 0.83929900 0.67337800 0.08511400 1.0\n O O13 1 0.33929900 0.82662200 0.91488600 1.0\n O O14 1 0.66070100 0.17337800 0.41488600 1.0\n O O15 1 0.16070100 0.32662200 0.58511400 1.0\n O O16 1 0.64943900 0.33278600 0.75000000 1.0\n O O17 1 0.14943900 0.16721400 0.25000000 1.0\n O O18 1 0.85056100 0.83278600 0.75000000 1.0\n O O19 1 0.35056100 0.66721400 0.25000000 1.0\n", "composition": {"Al": 4.0, "Mn": 4.0, "O": 12.0}, "description": "", "elements": ["Al", "Mn", "O"], "formula": "MnAlO3", "identifiers": {"materials_project_id": "mp-1368992"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.5506000000000002, "density": 4.29897325520052, "energy_above_hull": 0.1478549351874996, "formation_energy_per_atom": -2.5723804905862075, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 16.0000772, "volume": 200.7303070837377}, "record_id": "mp-1368992", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.874014, "alpha": 90.0, "b": 4.959942, "beta": 90.0, "c": 8.303278, "gamma": 90.0, "matrix": [[4.874014, 0.0, 0.0], [0.0, 4.959942, 0.0], [0.0, 0.0, 8.303278]], "pbc": [true, true, true], "volume": 200.7303070837377}, "properties": {}, "sites": [{"abc": [0.5, 0.5, 0.0], "label": "Mn", "properties": {"magmom": 3.891}, "species": [{"element": "Mn", "occu": 1.0}], "xyz": [2.437007, 2.479971, 0.0]}, {"abc": [0.0, 0.0, 0.0], "label": "Mn", "properties": {"magmom": 3.891}, "species": [{"element": "Mn", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.0, 0.0, 0.5], "label": "Mn", "properties": {"magmom": 3.891}, "species": [{"element": "Mn", "occu": 1.0}], "xyz": [0.0, 0.0, 4.151639]}, {"abc": [0.5, 0.5, 0.5], "label": "Mn", "properties": {"magmom": 3.891}, "species": [{"element": "Mn", "occu": 1.0}], "xyz": [2.437007, 2.479971, 4.151639]}, {"abc": [0.483595, 0.008014, 0.25], "label": "Al", "properties": {"magmom": 0.006}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [2.35704880033, 0.039748975188, 2.0758195]}, {"abc": [0.983595, 0.491986, 0.75], "label": "Al", "properties": {"magmom": 0.006}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [4.79405580033, 2.440222024812, 6.227458500000001]}, {"abc": [0.016405, 0.508014, 0.25], "label": "Al", "properties": {"magmom": 0.006}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.07995819967, 2.519719975188, 2.0758195]}, {"abc": [0.516405, 0.991986, 0.75], "label": "Al", "properties": {"magmom": 0.006}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [2.51696519967, 4.920193024812, 6.227458500000001]}, {"abc": [0.160701, 0.326622, 0.914886], "label": "O", "properties": {"magmom": -0.045}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.783258923814, 1.620026175924, 7.596552796308]}, {"abc": [0.660701, 0.173378, 0.085114], "label": "O", "properties": {"magmom": -0.045}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.220265923814, 0.859944824076, 0.706725203692]}, {"abc": [0.339299, 0.826622, 0.585114], "label": "O", "properties": {"magmom": -0.045}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.653748076186, 4.099997175924, 4.858364203692001]}, {"abc": [0.839299, 0.673378, 0.414886], "label": "O", "properties": {"magmom": -0.045}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.090755076186, 3.339915824076, 3.444913796308]}, {"abc": [0.839299, 0.673378, 0.085114], "label": "O", "properties": {"magmom": -0.045}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.090755076186, 3.339915824076, 0.706725203692]}, {"abc": [0.339299, 0.826622, 0.914886], "label": "O", "properties": {"magmom": -0.045}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.653748076186, 4.099997175924, 7.596552796308]}, {"abc": [0.660701, 0.173378, 0.414886], "label": "O", "properties": {"magmom": -0.045}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.220265923814, 0.859944824076, 3.444913796308]}, {"abc": [0.160701, 0.326622, 0.585114], "label": "O", "properties": {"magmom": -0.045}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.783258923814, 1.620026175924, 4.858364203692001]}, {"abc": [0.649439, 0.332786, 0.75], "label": "O", "properties": {"magmom": 0.066}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.165374778146, 1.6505992584120002, 6.227458500000001]}, {"abc": [0.149439, 0.167214, 0.25], "label": "O", "properties": {"magmom": 0.066}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.728367778146, 0.829371741588, 2.0758195]}, {"abc": [0.850561, 0.832786, 0.75], "label": "O", "properties": {"magmom": 0.066}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.145646221854, 4.130570258412, 6.227458500000001]}, {"abc": [0.350561, 0.667214, 0.25], "label": "O", "properties": {"magmom": 0.066}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.708639221854, 3.309342741588, 2.0758195]}], "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_MnAlO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.75920000\n_cell_length_b 3.75920000\n_cell_length_c 3.75920000\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 MnAlO3\n_chemical_formula_sum 'Mn1 Al1 O3'\n_cell_volume 53.12345298\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 Mn Mn0 1 0.00000000 0.00000000 0.00000000 1.0\n Al Al1 1 0.50000000 0.50000000 0.50000000 1.0\n O O2 1 0.00000000 0.00000000 0.50000000 1.0\n O O3 1 0.00000000 0.50000000 0.00000000 1.0\n O O4 1 0.50000000 0.00000000 0.00000000 1.0\n", "composition": {"Al": 1.0, "Mn": 1.0, "O": 3.0}, "description": "", "elements": ["Al", "Mn", "O"], "formula": "MnAlO3", "identifiers": {"materials_project_id": "mp-1399724"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 4.06098518298202, "energy_above_hull": 1.2896009311875005, "formation_energy_per_atom": -1.4306344945862073, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 3.4080579, "volume": 53.123452978688}, "record_id": "mp-1399724", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.7592, "alpha": 90.0, "b": 3.7592, "beta": 90.0, "c": 3.7592, "gamma": 90.0, "matrix": [[3.7592, 0.0, 0.0], [0.0, 3.7592, 0.0], [0.0, 0.0, 3.7592]], "pbc": [true, true, true], "volume": 53.123452978688}, "properties": {}, "sites": [{"abc": [0.0, 0.0, 0.0], "label": "Mn", "properties": {"magmom": 3.435}, "species": [{"element": "Mn", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.5, 0.5, 0.5], "label": "Al", "properties": {"magmom": 0.008}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.8796, 1.8796, 1.8796]}, {"abc": [0.0, 0.0, 0.5], "label": "O", "properties": {"magmom": -0.047}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 0.0, 1.8796]}, {"abc": [0.0, 0.5, 0.0], "label": "O", "properties": {"magmom": -0.045}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 1.8796, 0.0]}, {"abc": [0.5, 0.0, 0.0], "label": "O", "properties": {"magmom": -0.036}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.8796, 0.0, 0.0]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Cubic", "hall": "-P 4 2 3", "number": 221, "point_group": "m-3m", "symbol": "Pm-3m", "symprec": 0.1, "version": "2.7.0"}}} | |
| {"cif": "# generated using pymatgen\ndata_MnAlO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.86261800\n_cell_length_b 4.98961947\n_cell_length_c 5.23819045\n_cell_angle_alpha 116.54490346\n_cell_angle_beta 89.17355517\n_cell_angle_gamma 117.59520691\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnAlO3\n_chemical_formula_sum 'Mn2 Al2 O6'\n_cell_volume 97.74293929\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 Mn Mn0 1 0.35444500 0.65447100 0.05928700 1.0\n Mn Mn1 1 0.64555500 0.34552900 0.94071300 1.0\n Al Al2 1 0.14870100 0.84513800 0.45414400 1.0\n Al Al3 1 0.85129900 0.15486200 0.54585600 1.0\n O O4 1 0.78487800 0.97472900 0.25963900 1.0\n O O5 1 0.08169600 0.56842700 0.28148800 1.0\n O O6 1 0.44785400 0.24137400 0.25661000 1.0\n O O7 1 0.55214600 0.75862600 0.74339000 1.0\n O O8 1 0.91830400 0.43157300 0.71851200 1.0\n O O9 1 0.21512200 0.02527100 0.74036100 1.0\n", "composition": {"Al": 2.0, "Mn": 2.0, "O": 6.0}, "description": "", "elements": ["Al", "Mn", "O"], "formula": "MnAlO3", "identifiers": {"materials_project_id": "mp-1405591"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.011499999999999844, "density": 4.414304644138238, "energy_above_hull": 4.9516652271875, "formation_energy_per_atom": 2.2314298014137925, "is_stable": false, "ordering": "FiM", "theoretical": true, "total_magnetization": 8.0, "volume": 97.74293928796551}, "record_id": "mp-1405591", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.862618, "alpha": 116.54490345926497, "b": 4.989619468531142, "beta": 89.17355516610034, "c": 5.238190453841956, "gamma": 117.59520690599837, "matrix": [[-4.862618, 0.0, 0.0], [2.311301, 4.422012, 0.0], [-0.075554, -2.601934, -4.545643]], "pbc": [true, true, true], "volume": 97.74293928796551}, "properties": {}, "sites": [{"abc": [0.354445, 0.654471, 0.059287], "label": "Mn", "properties": {"magmom": 4.126}, "species": [{"element": "Mn", "occu": 1.0}], "xyz": [-0.2153305302370002, 2.739817754594, -0.269497536541]}, {"abc": [0.645555, 0.345529, 0.940713], "label": "Mn", "properties": {"magmom": 4.126}, "species": [{"element": "Mn", "occu": 1.0}], "xyz": [-2.4115404697630005, -0.9197397545940003, -4.276145463459001]}, {"abc": [0.148701, 0.845138, 0.454144], "label": "Al", "properties": {"magmom": 0.017}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.1959797495439994, 2.555557663159999, -2.064376494592]}, {"abc": [0.851299, 0.154862, 0.545856], "label": "Al", "properties": {"magmom": 0.017}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-3.822850749544001, -0.73547966316, -2.481266505408]}, {"abc": [0.784878, 0.974729, 0.259639], "label": "O", "properties": {"magmom": 0.036}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.5832865431810004, 3.634699792921999, -1.180226202877]}, {"abc": [0.081696, 0.568427, 0.281488], "label": "O", "properties": {"magmom": 0.074}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.8952819090469998, 1.7811778173319999, -1.2795439567840001]}, {"abc": [0.447854, 0.241374, 0.25661], "label": "O", "properties": {"magmom": -0.341}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.6392428661379999, 0.3996764407479998, -1.16645745023]}, {"abc": [0.552146, 0.758626, 0.74339], "label": "O", "properties": {"magmom": -0.341}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-0.9876281338620004, 1.4204015592519998, -3.37918554977]}, {"abc": [0.918304, 0.431573, 0.718512], "label": "O", "properties": {"magmom": 0.074}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-3.522152909047, 0.03890018266799977, -3.266099043216]}, {"abc": [0.215122, 0.025271, 0.740361], "label": "O", "properties": {"magmom": 0.036}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.043584456819, -1.814621792922, -3.3654167971230002]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Triclinic", "hall": "-P 1", "number": 2, "point_group": "-1", "symbol": "P-1", "symprec": 0.1, "version": "2.7.0"}}} | |
| {"cif": "# generated using pymatgen\ndata_MnAlO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.23073065\n_cell_length_b 3.23073065\n_cell_length_c 11.46382500\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00001325\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnAlO3\n_chemical_formula_sum 'Mn2 Al2 O6'\n_cell_volume 103.62430348\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 Mn Mn0 1 0.66666700 0.33333300 0.75000000 1.0\n Mn Mn1 1 0.33333300 0.66666700 0.25000000 1.0\n Al Al2 1 0.00000000 0.00000000 0.50000000 1.0\n Al Al3 1 0.00000000 0.00000000 0.00000000 1.0\n O O4 1 0.33333300 0.66666700 0.42424100 1.0\n O O5 1 0.66666700 0.33333300 0.92424100 1.0\n O O6 1 0.66666700 0.33333300 0.57575900 1.0\n O O7 1 0.33333300 0.66666700 0.07575900 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, "Mn": 2.0, "O": 6.0}, "description": "", "elements": ["Al", "Mn", "O"], "formula": "MnAlO3", "identifiers": {"materials_project_id": "mp-1444809"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 4.163763676614255, "energy_above_hull": 0.2710575871875003, "formation_energy_per_atom": -2.449177838586207, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 8.0042043, "volume": 103.62430347666455}, "record_id": "mp-1444809", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.2307306471214834, "alpha": 90.0, "b": 3.2307306471214834, "beta": 90.0, "c": 11.463825, "gamma": 120.00001325186655, "matrix": [[1.615365, -2.797895, 0.0], [1.615365, 2.797895, 0.0], [0.0, 0.0, 11.463825]], "pbc": [true, true, true], "volume": 103.62430347666455}, "properties": {}, "sites": [{"abc": [0.666667, 0.333333, 0.75], "label": "Mn", "properties": {"magmom": 3.9}, "species": [{"element": "Mn", "occu": 1.0}], "xyz": [1.615365, -0.9326335319300001, 8.59786875]}, {"abc": [0.333333, 0.666667, 0.25], "label": "Mn", "properties": {"magmom": 3.895}, "species": [{"element": "Mn", "occu": 1.0}], "xyz": [1.615365, 0.9326335319300001, 2.86595625]}, {"abc": [0.0, 0.0, 0.5], "label": "Al", "properties": {"magmom": 0.01}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 0.0, 5.7319125]}, {"abc": [0.0, 0.0, 0.0], "label": "Al", "properties": {"magmom": 0.01}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.333333, 0.666667, 0.424241], "label": "O", "properties": {"magmom": -0.049}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.615365, 0.9326335319300001, 4.863424581825]}, {"abc": [0.666667, 0.333333, 0.924241], "label": "O", "properties": {"magmom": -0.049}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.615365, -0.9326335319300001, 10.595337081824999]}, {"abc": [0.666667, 0.333333, 0.575759], "label": "O", "properties": {"magmom": -0.049}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.615365, -0.9326335319300001, 6.600400418175]}, {"abc": [0.333333, 0.666667, 0.075759], "label": "O", "properties": {"magmom": -0.049}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.615365, 0.9326335319300001, 0.868487918175]}, {"abc": [0.0, 0.0, 0.25], "label": "O", "properties": {"magmom": 0.042}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 0.0, 2.86595625]}, {"abc": [0.0, 0.0, 0.75], "label": "O", "properties": {"magmom": 0.042}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 0.0, 8.59786875]}], "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"}}} | |
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