raw/materials_project/materials_project-part-102.jsonl

{"cif": "# generated using pymatgen\ndata_Nd(FeO2)3\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   5.36308315\n_cell_length_b   5.36308300\n_cell_length_c   5.61389246\n_cell_angle_alpha   61.46719821\n_cell_angle_beta   118.53280349\n_cell_angle_gamma   120.00000527\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Nd(FeO2)3\n_chemical_formula_sum   'Nd1 Fe3 O6'\n_cell_volume   116.64374750\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  Nd  Nd0  1  0.11926000  0.88074000  0.35778100  1.0\n  Fe  Fe1  1  0.64889700  0.35110300  0.94669100  1.0\n  Fe  Fe2  1  0.85750800  0.14249200  0.57252400  1.0\n  Fe  Fe3  1  0.34645200  0.65354800  0.03935700  1.0\n  O  O4  1  0.23990200  0.04835700  0.77208500  1.0\n  O  O5  1  0.58054000  0.76009800  0.77208500  1.0\n  O  O6  1  0.95164300  0.41946000  0.77208500  1.0\n  O  O7  1  0.51341500  0.32040900  0.25579700  1.0\n  O  O8  1  0.06279200  0.48658500  0.25579700  1.0\n  O  O9  1  0.67959100  0.93720800  0.25579700  1.0\n", "composition": {"Fe": 3.0, "Nd": 1.0, "O": 6.0}, "description": "", "elements": ["Fe", "Nd", "O"], "formula": "Nd(FeO2)3", "identifiers": {"materials_project_id": "mp-1220447"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 1.7673999999999999, "density": 5.805057506014931, "energy_above_hull": 0.10231985000000066, "formation_energy_per_atom": -2.1394288117499998, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 15.0000432, "volume": 116.64374750202533}, "record_id": "mp-1220447", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.363083145553498, "alpha": 61.467198208166266, "b": 5.363083, "beta": 118.5328034910265, "c": 5.6138924579623, "gamma": 120.0000052702639, "matrix": [[-2.681542, -4.644566, 0.0], [5.363083, 0.0, 0.0], [2.681542, 1.548189, 4.682759]], "pbc": [true, true, true], "volume": 116.64374750202533}, "properties": {}, "sites": [{"abc": [0.11926, 0.88074, 0.357781], "label": "Nd", "properties": {"magmom": 0.02}, "species": [{"element": "Nd", "occu": 1.0}], "xyz": [5.363085800802, 1.6674489999868314e-06, 1.6754021977790001]}, {"abc": [0.648897, 0.351103, 0.946691], "label": "Fe", "properties": {"magmom": 4.342}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [2.681541648897, -1.548188351103, 4.433125800469]}, {"abc": [0.857508, 0.142492, 0.572524], "label": "Fe", "properties": {"magmom": 4.371}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [-1.4249199997706796e-07, -3.0963771424920004, 2.680991913716]}, {"abc": [0.346452, 0.653548, 0.039357], "label": "Fe", "properties": {"magmom": 4.367}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [2.681544027994, -1.548187105359, 0.18429934596300002]}, {"abc": [0.239902, 0.048357, 0.772085], "label": "O", "properties": {"magmom": 0.262}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.6864136708169999, 0.08109283153300018, 3.615487982515]}, {"abc": [0.58054, 0.760098, 0.772085], "label": "O", "properties": {"magmom": 0.262}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.590104624524001, -1.5010228415749998, 3.615487982515]}, {"abc": [0.951643, 0.41946, 0.772085], "label": "O", "properties": {"magmom": 0.262}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.7681064767439998, -3.224635217873, 3.615487982515]}, {"abc": [0.513415, 0.320409, 0.255797], "label": "O", "properties": {"magmom": 0.259}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.027566573991, -1.988567751257, 1.1978357039229999]}, {"abc": [0.062792, 0.486585, 0.255797], "label": "O", "properties": {"magmom": 0.259}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.1271467552649996, 0.10438051336099996, 1.1978357039229999]}, {"abc": [0.679591, 0.937208, 0.255797], "label": "O", "properties": {"magmom": 0.259}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.8899028819159995, -2.760383150873, 1.1978357039229999]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Trigonal", "hall": "R 3", "number": 146, "point_group": "3", "symbol": "R3", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_Nd3Fe5O12\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   11.06899978\n_cell_length_b   11.06899978\n_cell_length_c   11.06899978\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   Nd3Fe5O12\n_chemical_formula_sum   'Nd12 Fe20 O48'\n_cell_volume   1044.00660230\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  Nd  Nd0  1  0.12500000  0.37500000  0.75000000  1.0\n  Nd  Nd1  1  0.37500000  0.12500000  0.25000000  1.0\n  Nd  Nd2  1  0.37500000  0.75000000  0.12500000  1.0\n  Nd  Nd3  1  0.12500000  0.25000000  0.37500000  1.0\n  Nd  Nd4  1  0.75000000  0.12500000  0.37500000  1.0\n  Nd  Nd5  1  0.25000000  0.37500000  0.12500000  1.0\n  Nd  Nd6  1  0.87500000  0.62500000  0.25000000  1.0\n  Nd  Nd7  1  0.62500000  0.87500000  0.75000000  1.0\n  Nd  Nd8  1  0.62500000  0.25000000  0.87500000  1.0\n  Nd  Nd9  1  0.87500000  0.75000000  0.62500000  1.0\n  Nd  Nd10  1  0.25000000  0.87500000  0.62500000  1.0\n  Nd  Nd11  1  0.75000000  0.62500000  0.87500000  1.0\n  Fe  Fe12  1  0.00000000  0.50000000  0.00000000  1.0\n  Fe  Fe13  1  0.00000000  0.00000000  0.50000000  1.0\n  Fe  Fe14  1  0.50000000  0.00000000  0.00000000  1.0\n  Fe  Fe15  1  0.50000000  0.50000000  0.50000000  1.0\n  Fe  Fe16  1  0.50000000  0.50000000  0.00000000  1.0\n  Fe  Fe17  1  0.50000000  0.00000000  0.50000000  1.0\n  Fe  Fe18  1  0.00000000  0.50000000  0.50000000  1.0\n  Fe  Fe19  1  0.00000000  0.00000000  0.00000000  1.0\n  Fe  Fe20  1  0.37500000  0.62500000  0.75000000  1.0\n  Fe  Fe21  1  0.12500000  0.87500000  0.25000000  1.0\n  Fe  Fe22  1  0.62500000  0.75000000  0.37500000  1.0\n  Fe  Fe23  1  0.87500000  0.25000000  0.12500000  1.0\n  Fe  Fe24  1  0.75000000  0.37500000  0.62500000  1.0\n  Fe  Fe25  1  0.25000000  0.12500000  0.87500000  1.0\n  Fe  Fe26  1  0.62500000  0.37500000  0.25000000  1.0\n  Fe  Fe27  1  0.87500000  0.12500000  0.75000000  1.0\n  Fe  Fe28  1  0.37500000  0.25000000  0.62500000  1.0\n  Fe  Fe29  1  0.12500000  0.75000000  0.87500000  1.0\n  Fe  Fe30  1  0.25000000  0.62500000  0.37500000  1.0\n  Fe  Fe31  1  0.75000000  0.87500000  0.12500000  1.0\n  O  O32  1  0.02596700  0.32203400  0.90479000  1.0\n  O  O33  1  0.91724400  0.12117700  0.59521000  1.0\n  O  O34  1  0.58275600  0.17796600  0.20393300  1.0\n  O  O35  1  0.47403300  0.37882300  0.29606700  1.0\n  O  O36  1  0.32203400  0.90479000  0.02596700  1.0\n  O  O37  1  0.12117700  0.59521000  0.91724400  1.0\n  O  O38  1  0.17796600  0.20393300  0.58275600  1.0\n  O  O39  1  0.37882300  0.29606700  0.47403300  1.0\n  O  O40  1  0.90479000  0.02596700  0.32203400  1.0\n  O  O41  1  0.59521000  0.91724400  0.12117700  1.0\n  O  O42  1  0.20393300  0.58275600  0.17796600  1.0\n  O  O43  1  0.29606700  0.47403300  0.37882300  1.0\n  O  O44  1  0.97403300  0.67796600  0.09521000  1.0\n  O  O45  1  0.08275600  0.87882300  0.40479000  1.0\n  O  O46  1  0.41724400  0.82203400  0.79606700  1.0\n  O  O47  1  0.52596700  0.62117700  0.70393300  1.0\n  O  O48  1  0.67796600  0.09521000  0.97403300  1.0\n  O  O49  1  0.87882300  0.40479000  0.08275600  1.0\n  O  O50  1  0.82203400  0.79606700  0.41724400  1.0\n  O  O51  1  0.62117700  0.70393300  0.52596700  1.0\n  O  O52  1  0.09521000  0.97403300  0.67796600  1.0\n  O  O53  1  0.40479000  0.08275600  0.87882300  1.0\n  O  O54  1  0.79606700  0.41724400  0.82203400  1.0\n  O  O55  1  0.70393300  0.52596700  0.62117700  1.0\n  O  O56  1  0.52596700  0.40479000  0.82203400  1.0\n  O  O57  1  0.41724400  0.09521000  0.62117700  1.0\n  O  O58  1  0.08275600  0.70393300  0.67796600  1.0\n  O  O59  1  0.97403300  0.79606700  0.87882300  1.0\n  O  O60  1  0.82203400  0.52596700  0.40479000  1.0\n  O  O61  1  0.62117700  0.41724400  0.09521000  1.0\n  O  O62  1  0.67796600  0.08275600  0.70393300  1.0\n  O  O63  1  0.87882300  0.97403300  0.79606700  1.0\n  O  O64  1  0.40479000  0.82203400  0.52596700  1.0\n  O  O65  1  0.09521000  0.62117700  0.41724400  1.0\n  O  O66  1  0.70393300  0.67796600  0.08275600  1.0\n  O  O67  1  0.79606700  0.87882300  0.97403300  1.0\n  O  O68  1  0.47403300  0.59521000  0.17796600  1.0\n  O  O69  1  0.58275600  0.90479000  0.37882300  1.0\n  O  O70  1  0.91724400  0.29606700  0.32203400  1.0\n  O  O71  1  0.02596700  0.20393300  0.12117700  1.0\n  O  O72  1  0.17796600  0.47403300  0.59521000  1.0\n  O  O73  1  0.37882300  0.58275600  0.90479000  1.0\n  O  O74  1  0.32203400  0.91724400  0.29606700  1.0\n  O  O75  1  0.12117700  0.02596700  0.20393300  1.0\n  O  O76  1  0.59521000  0.17796600  0.47403300  1.0\n  O  O77  1  0.90479000  0.37882300  0.58275600  1.0\n  O  O78  1  0.29606700  0.32203400  0.91724400  1.0\n  O  O79  1  0.20393300  0.12117700  0.02596700  1.0\n", "composition": {"Fe": 20.0, "Nd": 12.0, "O": 48.0}, "description": "", "elements": ["Fe", "Nd", "O"], "formula": "Nd3Fe5O12", "identifiers": {"materials_project_id": "mp-1201849"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 1.8330999999999995, "density": 5.751051737435187, "energy_above_hull": 0.012552430499999545, "formation_energy_per_atom": -2.496524885625, "is_stable": false, "ordering": "FM", "theoretical": false, "total_magnetization": 100.0044825, "volume": 1044.006602296662}, "record_id": "mp-1201849", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 11.068999775422348, "alpha": 109.47122063449069, "b": 11.068999775422348, "beta": 109.47122063449069, "c": 11.068999775422348, "gamma": 109.47122063449069, "matrix": [[-6.39069, 6.39069, 6.39069], [6.39069, -6.39069, 6.39069], [6.39069, 6.39069, -6.39069]], "pbc": [true, true, true], "volume": 1044.006602296662}, "properties": {}, "sites": [{"abc": [0.125, 0.375, 0.75], "label": "Nd", "properties": {"magmom": 0.02}, "species": [{"element": "Nd", "occu": 1.0}], "xyz": [6.390690000000001, 3.195345, -1.5976725000000003]}, {"abc": [0.375, 0.125, 0.25], "label": "Nd", "properties": {"magmom": 0.02}, "species": [{"element": "Nd", "occu": 1.0}], "xyz": [-2.220446049250313e-16, 3.1953450000000005, 1.5976725]}, {"abc": [0.375, 0.75, 0.125], "label": "Nd", "properties": {"magmom": 0.02}, "species": [{"element": "Nd", "occu": 1.0}], "xyz": [3.195345, -1.5976725000000003, 6.39069]}, {"abc": [0.125, 0.25, 0.375], "label": "Nd", "properties": {"magmom": 0.02}, "species": [{"element": "Nd", "occu": 1.0}], "xyz": [3.195345, 1.5976725000000003, 0.0]}, {"abc": [0.75, 0.125, 0.375], "label": "Nd", "properties": {"magmom": 0.02}, "species": [{"element": "Nd", "occu": 1.0}], "xyz": [-1.5976725000000003, 6.390690000000001, 3.195345]}, {"abc": [0.25, 0.375, 0.125], "label": "Nd", "properties": {"magmom": 0.02}, "species": [{"element": "Nd", "occu": 1.0}], "xyz": [1.5976725000000003, -1.1102230246251565e-16, 3.1953450000000005]}, {"abc": [0.875, 0.625, 0.25], "label": "Nd", "properties": {"magmom": 0.02}, "species": [{"element": "Nd", "occu": 1.0}], "xyz": [-2.220446049250313e-16, 3.1953450000000005, 7.988362500000001]}, {"abc": [0.625, 0.875, 0.75], "label": "Nd", "properties": {"magmom": 0.02}, "species": [{"element": "Nd", "occu": 1.0}], "xyz": [6.390690000000001, 3.195345, 4.7930175]}, {"abc": [0.625, 0.25, 0.875], "label": "Nd", "properties": {"magmom": 0.02}, "species": [{"element": "Nd", "occu": 1.0}], "xyz": [3.1953450000000005, 7.9883625, 0.0]}, {"abc": [0.875, 0.75, 0.625], "label": "Nd", "properties": {"magmom": 0.02}, "species": [{"element": "Nd", "occu": 1.0}], "xyz": [3.195345, 4.7930174999999995, 6.390689999999999]}, {"abc": [0.25, 0.875, 0.625], "label": "Nd", "properties": {"magmom": 0.02}, "species": [{"element": "Nd", "occu": 1.0}], "xyz": [7.988362500000001, -4.440892098500626e-16, 3.195345]}, {"abc": [0.75, 0.625, 0.875], "label": "Nd", "properties": {"magmom": 0.02}, "species": [{"element": "Nd", "occu": 1.0}], "xyz": [4.7930174999999995, 6.390690000000001, 3.1953449999999997]}, {"abc": [0.0, 0.5, 0.0], "label": "Fe", "properties": {"magmom": 4.4}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [3.195345, -3.195345, 3.195345]}, {"abc": [0.0, 0.0, 0.5], "label": "Fe", "properties": {"magmom": 4.401}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [3.195345, 3.195345, -3.195345]}, {"abc": [0.5, 0.0, 0.0], "label": "Fe", "properties": {"magmom": 4.401}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [-3.195345, 3.195345, 3.195345]}, {"abc": [0.5, 0.5, 0.5], "label": "Fe", "properties": {"magmom": 4.4}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [3.195345, 3.195345, 3.195345]}, {"abc": [0.5, 0.5, 0.0], "label": "Fe", "properties": {"magmom": 4.4}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.0, 0.0, 6.39069]}, {"abc": [0.5, 0.0, 0.5], "label": "Fe", "properties": {"magmom": 4.401}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.0, 6.39069, 0.0]}, {"abc": [0.0, 0.5, 0.5], "label": "Fe", "properties": {"magmom": 4.401}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [6.39069, 0.0, 0.0]}, {"abc": [0.0, 0.0, 0.0], "label": "Fe", "properties": {"magmom": 4.4}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.375, 0.625, 0.75], "label": "Fe", "properties": {"magmom": 4.273}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [6.39069, 3.1953450000000005, 1.5976724999999998]}, {"abc": [0.125, 0.875, 0.25], "label": "Fe", "properties": {"magmom": 4.273}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [6.39069, -3.1953450000000005, 4.7930175]}, {"abc": [0.625, 0.75, 0.375], 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0.3629208944100002]}, {"abc": [0.322034, 0.917244, 0.296067], "label": "O", "properties": {"magmom": 0.217}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.69587501113, -1.9117301786699994, 6.027769105589999]}, {"abc": [0.121177, 0.025967, 0.203933], "label": "O", "properties": {"magmom": 0.217}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.69481498887, 1.91173017867, -0.3629208944100001]}, {"abc": [0.59521, 0.177966, 0.474033], "label": "O", "properties": {"magmom": 0.217}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.3629208944100002, 5.69587501113, 1.91173017867]}, {"abc": [0.90479, 0.378823, 0.582756], "label": "O", "properties": {"magmom": 0.217}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.3629208944100002, 7.08550498887, 4.47895982133]}, {"abc": [0.296067, 0.322034, 0.917244], "label": "O", "properties": {"magmom": 0.217}, "species": [{"element": "O", "occu": 1.0}], "xyz": [6.027769105589999, 5.69587501113, -1.9117301786699992]}, {"abc": [0.203933, 0.121177, 0.025967], "label": "O", "properties": {"magmom": 0.217}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-0.3629208944100001, 0.69481498887, 1.91173017867]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Cubic", "hall": "-I 4bd 2c 3", "number": 230, "point_group": "m-3m", "symbol": "Ia-3d", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_Nd3FeO6\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   7.38059294\n_cell_length_b   7.38058834\n_cell_length_c   5.62032587\n_cell_angle_alpha   89.99990221\n_cell_angle_beta   90.00000657\n_cell_angle_gamma   102.84267999\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Nd3FeO6\n_chemical_formula_sum   'Nd6 Fe2 O12'\n_cell_volume   298.49787598\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  Nd  Nd0  1  0.20123139  0.41349094  0.03249666  1.0\n  Nd  Nd1  1  0.79877095  0.58650882  0.53249812  1.0\n  Nd  Nd2  1  0.58650876  0.79876868  0.03249712  1.0\n  Nd  Nd3  1  0.41349116  0.20122807  0.53249797  1.0\n  Nd  Nd4  1  0.89589213  0.10410806  0.57637197  1.0\n  Nd  Nd5  1  0.10410901  0.89589117  0.07637456  1.0\n  Fe  Fe6  1  0.30897477  0.69102408  0.50045320  1.0\n  Fe  Fe7  1  0.69102533  0.30897455  0.00045484  1.0\n  O  O8  1  0.71617335  0.28382612  0.33138598  1.0\n  O  O9  1  0.28382555  0.71617419  0.83138577  1.0\n  O  O10  1  0.45887991  0.54112321  0.36004569  1.0\n  O  O11  1  0.54112349  0.45888009  0.86004443  1.0\n  O  O12  1  0.08544385  0.60611850  0.33029139  1.0\n  O  O13  1  0.91455807  0.39388263  0.83029359  1.0\n  O  O14  1  0.39387827  0.91455591  0.33029174  1.0\n  O  O15  1  0.60611260  0.08544310  0.83029422  1.0\n  O  O16  1  0.14652154  0.17295013  0.30332608  1.0\n  O  O17  1  0.85348066  0.82705276  0.80333002  1.0\n  O  O18  1  0.82705155  0.85347888  0.30332837  1.0\n  O  O19  1  0.17294767  0.14651910  0.80333028  1.0\n", "composition": {"Fe": 2.0, "Nd": 6.0, "O": 12.0}, "description": "", "elements": ["Fe", "Nd", "O"], "formula": "Nd3FeO6", "identifiers": {"materials_project_id": "mp-1186277"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 2.0808999999999997, "density": 6.503878816002157, "energy_above_hull": 0.0, "formation_energy_per_atom": -3.28377778625, "is_stable": true, "ordering": "Unknown", "theoretical": false, "total_magnetization": 0.0, "volume": 298.497875983999}, "record_id": "mp-1186277", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 7.380592944962305, "alpha": 89.99990221257404, "b": 7.380588344441568, "beta": 90.000006565883, "c": 5.620325870002626, "gamma": 102.84267998709143, "matrix": [[4.60245322, -5.76979866, -1.09e-06], [4.60244929, 5.76979591, 5.7e-06], [4.36e-06, 3.24e-06, 5.62032587]], "pbc": [true, true, true], "volume": 298.497875983999}, "properties": {}, "sites": [{"abc": [0.20123139, 0.41349094, 0.03249666], "label": "Nd", "properties": {}, "species": [{"element": "Nd", "occu": 1.0}], "xyz": [2.829229283780446, 1.2246938353512962, 0.1826439564427371]}, {"abc": [0.79877095, 0.58650882, 0.53249812], "label": "Nd", "properties": {}, "species": [{"element": "Nd", "occu": 1.0}], "xyz": [6.375685354749501, -1.2247096408480915, 2.992815432002303]}, {"abc": [0.58650876, 0.79876868, 0.03249712], "label": "Nd", "properties": {}, "species": [{"element": "Nd", "occu": 1.0}], "xyz": [6.375671616847888, 1.2246949106645062, 0.18264831792342198]}, {"abc": [0.41349116, 0.20122807, 0.53249797], "label": "Nd", "properties": {}, "species": [{"element": "Nd", "occu": 1.0}], "xyz": [2.8292180303742547, -1.2247141203332292, 2.9928128128081184]}, {"abc": [0.89589213, 0.10410806, 0.57637197], "label": "Nd", "properties": {}, "species": [{"element": "Nd", "occu": 1.0}], "xyz": [4.602456198303225, -4.568433084947329, 3.239397910627384]}, {"abc": [0.10410901, 0.89589117, 0.07637456], "label": "Nd", "properties": {}, "species": [{"element": "Nd", "occu": 1.0}], "xyz": [4.602450860582364, 4.568421429532762, 0.4292549084787153]}, {"abc": [0.30897477, 0.69102408, 0.5004532], "label": "Fe", "properties": {}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [4.602447393430115, 2.2043473180440727, 2.812713668739041]}, {"abc": [0.69102533, 0.30897455, 0.00045484], "label": "Fe", "properties": {}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [4.602451455418735, -2.204356926702286, 0.0025573569560361003]}, {"abc": [0.71617335, 0.28382612, 0.33138598], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.602451110106015, -2.494556175139967, 1.8624980335292354]}, {"abc": [0.28382555, 0.71617419, 0.83138577], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.602452833639553, 2.4945653279356956, 4.672662723903904]}, {"abc": [0.45887991, 0.54112321, 0.36004569], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.602467022839039, 0.47452696059318555, 2.023576690112195]}, {"abc": [0.54112349, 0.45888009, 0.86004443], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.6024716431774895, -0.4745263344901384, 4.8337319850703135]}, {"abc": [0.08544385, 0.6061185, 0.33029139], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.1828824226130226, 3.0041873011841975, 1.856348605596913]}, {"abc": [0.91455807, 0.39388263, 0.83029359], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [6.022039185015371, -3.004190849032912, 4.666521791834868]}, {"abc": [0.39387827, 0.91455591, 0.33029174], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [6.02200495076632, 3.0042037046804477, 1.8563519946106868]}, {"abc": [0.6061126, 0.0854431, 0.83029422], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.18285604256577, -3.0041557282181226, 4.666523910740407]}, {"abc": [0.14652154, 0.17295013, 0.30332608], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.4703540590979756, 0.15248815033133115, 1.704792240576952]}, {"abc": [0.85348066, 0.82705276, 0.80333002], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [7.7345767023981535, -0.15248333361243935, 4.51498027746043]}, {"abc": [0.82705155, 0.85347888, 0.30332837], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [7.734560657201179, 0.1524790089383773, 1.7048082483593585]}, {"abc": [0.17294767, 0.1465191, 0.80333028], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.4703337909694574, -0.15248532790913397, 4.514978601484253]}], "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_NdFeO3\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   5.46086797\n_cell_length_b   5.63890520\n_cell_length_c   7.77694011\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   NdFeO3\n_chemical_formula_sum   'Nd4 Fe4 O12'\n_cell_volume   239.47778048\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  Nd  Nd0  1  0.01299226  0.94487046  0.75000000  1.0\n  Nd  Nd1  1  0.51299226  0.55512954  0.25000000  1.0\n  Nd  Nd2  1  0.48700774  0.44487046  0.75000000  1.0\n  Nd  Nd3  1  0.98700774  0.05512954  0.25000000  1.0\n  Fe  Fe4  1  -0.00000000  0.50000000  0.50000000  1.0\n  Fe  Fe5  1  0.50000000  -0.00000000  0.50000000  1.0\n  Fe  Fe6  1  0.50000000  -0.00000000  0.00000000  1.0\n  Fe  Fe7  1  -0.00000000  0.50000000  0.00000000  1.0\n  O  O8  1  0.70384190  0.29571580  0.45170828  1.0\n  O  O9  1  0.20384190  0.20428420  0.54829172  1.0\n  O  O10  1  0.79615810  0.79571580  0.04829172  1.0\n  O  O11  1  0.29615810  0.70428420  0.95170828  1.0\n  O  O12  1  0.29615810  0.70428420  0.54829172  1.0\n  O  O13  1  0.79615810  0.79571580  0.45170828  1.0\n  O  O14  1  0.20384190  0.20428420  0.95170828  1.0\n  O  O15  1  0.70384190  0.29571580  0.04829172  1.0\n  O  O16  1  0.09153749  0.47401449  0.25000000  1.0\n  O  O17  1  0.59153749  0.02598551  0.75000000  1.0\n  O  O18  1  0.40846251  0.97401449  0.25000000  1.0\n  O  O19  1  0.90846251  0.52598551  0.75000000  1.0\n", "composition": {"Fe": 4.0, "Nd": 4.0, "O": 12.0}, "description": "", "elements": ["Fe", "Nd", "O"], "formula": "NdFeO3", "identifiers": {"materials_project_id": "mp-20407"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 1.7311, "density": 6.88089168336923, "energy_above_hull": 0.0, "formation_energy_per_atom": -2.7764059704999995, "is_stable": true, "ordering": "FM", "theoretical": false, "total_magnetization": 19.9878786, "volume": 239.47778048389097}, "record_id": "mp-20407", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.46086797, "alpha": 90.0, "b": 5.6389052, "beta": 90.0, "c": 7.77694011, "gamma": 90.0, "matrix": [[5.46086797, -0.0, 0.0], [-0.0, 5.6389052, 0.0], [0.0, 0.0, 7.77694011]], "pbc": [true, true, true], "volume": 239.47778048389097}, "properties": {}, "sites": [{"abc": [0.01299226, 0.94487046, 0.75], "label": "Nd", "properties": {"magmom": 0.001}, "species": [{"element": "Nd", "occu": 1.0}], "xyz": [0.0709490164919122, 5.328034950220392, 5.8327050825]}, {"abc": [0.51299226, 0.55512954, 0.25], "label": "Nd", "properties": {"magmom": 0.001}, "species": [{"element": "Nd", "occu": 1.0}], "xyz": [2.801383001491912, 3.130322849779608, 1.9442350275]}, {"abc": [0.48700774, 0.44487046, 0.75], "label": "Nd", "properties": {"magmom": 0.001}, "species": [{"element": "Nd", "occu": 1.0}], "xyz": [2.659484968508088, 2.508582350220392, 5.8327050825]}, {"abc": [0.98700774, 0.05512954, 0.25], "label": "Nd", "properties": {"magmom": 0.001}, "species": [{"element": "Nd", "occu": 1.0}], "xyz": [5.389918953508087, 0.310870249779608, 1.9442350275]}, {"abc": [-0.0, 0.5, 0.5], "label": "Fe", "properties": {"magmom": 4.16}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.0, 2.8194526, 3.888470055]}, {"abc": [0.5, -0.0, 0.5], "label": "Fe", "properties": {"magmom": 4.16}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [2.730433985, 0.0, 3.888470055]}, {"abc": [0.5, -0.0, 0.0], "label": "Fe", "properties": {"magmom": 4.16}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [2.730433985, 0.0, 0.0]}, {"abc": [-0.0, 0.5, 0.0], "label": "Fe", "properties": {"magmom": 4.16}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.0, 2.8194526, 0.0]}, {"abc": [0.7038419, 0.2957158, 0.45170828], "label": "O", "properties": {"magmom": 0.233}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.843587687653943, 1.6675133623421599, 3.512908240751111]}, {"abc": [0.2038419, 0.2042842, 0.54829172], "label": "O", "properties": {"magmom": 0.233}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.1131537026539429, 1.15193923765784, 4.26403186924889]}, {"abc": [0.7961581, 0.7957158, 0.04829172], "label": "O", "properties": {"magmom": 0.233}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.347714267346057, 4.486965962342159, 0.37556181424888924]}, {"abc": [0.2961581, 0.7042842, 0.95170828], "label": "O", "properties": {"magmom": 0.233}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.6172802823460568, 3.97139183765784, 7.40137829575111]}, {"abc": [0.2961581, 0.7042842, 0.54829172], "label": "O", "properties": {"magmom": 0.233}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.6172802823460568, 3.97139183765784, 4.26403186924889]}, {"abc": [0.7961581, 0.7957158, 0.45170828], "label": "O", "properties": {"magmom": 0.233}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.347714267346057, 4.486965962342159, 3.512908240751111]}, {"abc": [0.2038419, 0.2042842, 0.95170828], "label": "O", "properties": {"magmom": 0.233}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.1131537026539429, 1.15193923765784, 7.40137829575111]}, {"abc": [0.7038419, 0.2957158, 0.04829172], "label": "O", "properties": {"magmom": 0.233}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.843587687653943, 1.6675133623421599, 0.37556181424888924]}, {"abc": [0.09153749, 0.47401449, 0.25], "label": "O", "properties": {"magmom": 0.228}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.4998741471951953, 2.672922772536348, 1.9442350275]}, {"abc": [0.59153749, 0.02598551, 0.75], "label": "O", "properties": {"magmom": 0.228}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.230308132195195, 0.146529827463652, 5.8327050825]}, {"abc": [0.40846251, 0.97401449, 0.25], "label": "O", "properties": {"magmom": 0.228}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.2305598378048046, 5.4923753725363476, 1.9442350275]}, {"abc": [0.90846251, 0.52598551, 0.75], "label": "O", "properties": {"magmom": 0.228}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.960993822804805, 2.9659824274636524, 5.8327050825]}], "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_NdFeO3\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   4.52331700\n_cell_length_b   5.12555900\n_cell_length_c   12.14826000\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   NdFeO3\n_chemical_formula_sum   'Nd4 Fe4 O12'\n_cell_volume   281.65167606\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  Nd  Nd0  1  0.53397200  0.60831200  0.25000000  1.0\n  Nd  Nd1  1  0.96602800  0.10831200  0.25000000  1.0\n  Nd  Nd2  1  0.03397200  0.89168800  0.75000000  1.0\n  Nd  Nd3  1  0.46602800  0.39168800  0.75000000  1.0\n  Fe  Fe4  1  0.50000000  0.50000000  0.50000000  1.0\n  Fe  Fe5  1  0.00000000  0.00000000  0.00000000  1.0\n  Fe  Fe6  1  0.50000000  0.50000000  0.00000000  1.0\n  Fe  Fe7  1  0.00000000  0.00000000  0.50000000  1.0\n  O  O8  1  0.26574700  0.23940900  0.56136500  1.0\n  O  O9  1  0.23425300  0.73940900  0.56136500  1.0\n  O  O10  1  0.76574700  0.26059100  0.06136500  1.0\n  O  O11  1  0.04914600  0.53320800  0.25000000  1.0\n  O  O12  1  0.54914600  0.96679200  0.75000000  1.0\n  O  O13  1  0.73425300  0.76059100  0.43863500  1.0\n  O  O14  1  0.45085400  0.03320800  0.25000000  1.0\n  O  O15  1  0.76574700  0.26059100  0.43863500  1.0\n  O  O16  1  0.73425300  0.76059100  0.06136500  1.0\n  O  O17  1  0.23425300  0.73940900  0.93863500  1.0\n  O  O18  1  0.95085400  0.46679200  0.75000000  1.0\n  O  O19  1  0.26574700  0.23940900  0.93863500  1.0\n", "composition": {"Fe": 4.0, "Nd": 4.0, "O": 12.0}, "description": "", "elements": ["Fe", "Nd", "O"], "formula": "NdFeO3", "identifiers": {"materials_project_id": "mp-601267"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 5.85056226599439, "energy_above_hull": 0.6436985989999995, "formation_energy_per_atom": -2.1327073714999996, "is_stable": false, "ordering": "FM", "theoretical": false, "total_magnetization": 12.0002389, "volume": 281.6516760553194}, "record_id": "mp-601267", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.523317, "alpha": 90.0, "b": 5.125559, "beta": 90.0, "c": 12.14826, "gamma": 90.0, "matrix": [[4.523317, 0.0, 0.0], [0.0, 5.125559, 0.0], [0.0, 0.0, 12.14826]], "pbc": [true, true, true], "volume": 281.6516760553194}, "properties": {}, "sites": [{"abc": [0.533972, 0.608312, 0.25], "label": "Nd", "properties": {"magmom": -0.006}, "species": [{"element": "Nd", "occu": 1.0}], "xyz": [2.4153246251239997, 3.117939046408, 3.037065]}, {"abc": [0.966028, 0.108312, 0.25], "label": "Nd", "properties": {"magmom": -0.006}, "species": [{"element": "Nd", "occu": 1.0}], "xyz": [4.369650874875999, 0.555159546408, 3.037065]}, {"abc": [0.033972, 0.891688, 0.75], "label": "Nd", "properties": {"magmom": -0.006}, "species": [{"element": "Nd", "occu": 1.0}], "xyz": [0.153666125124, 4.5703994535920005, 9.111195]}, {"abc": [0.466028, 0.391688, 0.75], "label": "Nd", "properties": {"magmom": -0.006}, "species": [{"element": "Nd", "occu": 1.0}], "xyz": [2.107992374876, 2.007619953592, 9.111195]}, {"abc": [0.5, 0.5, 0.5], "label": "Fe", "properties": {"magmom": 3.033}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [2.2616585, 2.5627795, 6.07413]}, {"abc": [0.0, 0.0, 0.0], "label": "Fe", "properties": {"magmom": 3.033}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.5, 0.5, 0.0], "label": "Fe", "properties": {"magmom": 3.033}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [2.2616585, 2.5627795, 0.0]}, {"abc": [0.0, 0.0, 0.5], "label": "Fe", "properties": {"magmom": 3.033}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.0, 0.0, 6.07413]}, {"abc": [0.265747, 0.239409, 0.561365], "label": "O", "properties": {"magmom": -0.021}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.202057922799, 1.227104954631, 6.8196079749]}, {"abc": [0.234253, 0.739409, 0.561365], "label": "O", "properties": {"magmom": -0.021}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.0596005772009998, 3.7898844546309998, 6.8196079749]}, {"abc": [0.765747, 0.260591, 0.061365], "label": "O", "properties": {"magmom": -0.021}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.4637164227989996, 1.335674545369, 0.7454779749000001]}, {"abc": [0.049146, 0.533208, 0.25], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.22230293728199998, 2.732989063272, 3.037065]}, {"abc": [0.549146, 0.966792, 0.75], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.483961437282, 4.9553494367279995, 9.111195]}, {"abc": [0.734253, 0.760591, 0.438635], "label": "O", "properties": {"magmom": -0.021}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.3212590772009998, 3.898454045369, 5.3286520251]}, {"abc": [0.450854, 0.033208, 0.25], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.039355562718, 0.17020956327200001, 3.037065]}, {"abc": [0.765747, 0.260591, 0.438635], "label": "O", "properties": {"magmom": -0.021}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.4637164227989996, 1.335674545369, 5.3286520251]}, {"abc": [0.734253, 0.760591, 0.061365], "label": "O", "properties": {"magmom": -0.021}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.3212590772009998, 3.898454045369, 0.7454779749000001]}, {"abc": [0.234253, 0.739409, 0.938635], "label": "O", "properties": {"magmom": -0.021}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.0596005772009998, 3.7898844546309998, 11.4027820251]}, {"abc": [0.950854, 0.466792, 0.75], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.301014062717999, 2.392569936728, 9.111195]}, {"abc": [0.265747, 0.239409, 0.938635], "label": "O", "properties": {"magmom": -0.021}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.202057922799, 1.227104954631, 11.4027820251]}], "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_NdFeO3\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   3.51333900\n_cell_length_b   6.25310200\n_cell_length_c   13.06249600\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   NdFeO3\n_chemical_formula_sum   'Nd4 Fe4 O12'\n_cell_volume   286.97346398\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  Nd  Nd0  1  0.76189000  0.73756900  0.25000000  1.0\n  Nd  Nd1  1  0.73811000  0.23756900  0.25000000  1.0\n  Nd  Nd2  1  0.26189000  0.76243100  0.75000000  1.0\n  Nd  Nd3  1  0.23811000  0.26243100  0.75000000  1.0\n  Fe  Fe4  1  0.50000000  0.50000000  0.50000000  1.0\n  Fe  Fe5  1  0.00000000  0.00000000  0.00000000  1.0\n  Fe  Fe6  1  0.50000000  0.50000000  0.00000000  1.0\n  Fe  Fe7  1  0.00000000  0.00000000  0.50000000  1.0\n  O  O8  1  0.32804000  0.18988800  0.57351000  1.0\n  O  O9  1  0.17196000  0.68988800  0.57351000  1.0\n  O  O10  1  0.82804000  0.31011200  0.07351000  1.0\n  O  O11  1  0.25923900  0.50236300  0.25000000  1.0\n  O  O12  1  0.75923900  0.99763700  0.75000000  1.0\n  O  O13  1  0.67196000  0.81011200  0.42649000  1.0\n  O  O14  1  0.24076100  0.00236300  0.25000000  1.0\n  O  O15  1  0.82804000  0.31011200  0.42649000  1.0\n  O  O16  1  0.67196000  0.81011200  0.07351000  1.0\n  O  O17  1  0.17196000  0.68988800  0.92649000  1.0\n  O  O18  1  0.74076100  0.49763700  0.75000000  1.0\n  O  O19  1  0.32804000  0.18988800  0.92649000  1.0\n", "composition": {"Fe": 4.0, "Nd": 4.0, "O": 12.0}, "description": "", "elements": ["Fe", "Nd", "O"], "formula": "NdFeO3", "identifiers": {"materials_project_id": "mp-1180433"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 1.4324, "density": 5.742066340377238, "energy_above_hull": 0.5061606354999997, "formation_energy_per_atom": -2.270245335, "is_stable": false, "ordering": "FM", "theoretical": false, "total_magnetization": 20.0051098, "volume": 286.97346397691916}, "record_id": "mp-1180433", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.513339, "alpha": 90.0, "b": 6.253102, "beta": 90.0, "c": 13.062496, "gamma": 90.0, "matrix": [[3.513339, 0.0, 0.0], [0.0, 6.253102, 0.0], [0.0, 0.0, 13.062496]], "pbc": [true, true, true], "volume": 286.97346397691916}, "properties": {}, "sites": [{"abc": [0.76189, 0.737569, 0.25], "label": "Nd", "properties": {"magmom": 0.014}, "species": [{"element": "Nd", "occu": 1.0}], "xyz": [2.67677785071, 4.612094189038, 3.265624]}, {"abc": [0.73811, 0.237569, 0.25], "label": "Nd", "properties": {"magmom": 0.014}, "species": [{"element": "Nd", "occu": 1.0}], "xyz": [2.59323064929, 1.485543189038, 3.265624]}, {"abc": [0.26189, 0.762431, 0.75], "label": "Nd", "properties": {"magmom": 0.014}, "species": [{"element": "Nd", "occu": 1.0}], "xyz": [0.9201083507100001, 4.767558810962, 9.796872]}, {"abc": [0.23811, 0.262431, 0.75], "label": "Nd", "properties": {"magmom": 0.014}, "species": [{"element": "Nd", "occu": 1.0}], "xyz": [0.83656114929, 1.641007810962, 9.796872]}, {"abc": [0.5, 0.5, 0.5], "label": "Fe", "properties": {"magmom": 4.286}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [1.7566695, 3.126551, 6.531248]}, {"abc": [0.0, 0.0, 0.0], "label": "Fe", "properties": {"magmom": 4.286}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.5, 0.5, 0.0], "label": "Fe", "properties": {"magmom": 4.286}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [1.7566695, 3.126551, 0.0]}, {"abc": [0.0, 0.0, 0.5], "label": "Fe", "properties": {"magmom": 4.286}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.0, 0.0, 6.531248]}, {"abc": [0.32804, 0.189888, 0.57351], "label": "O", "properties": {"magmom": 0.25}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.15251572556, 1.1873890325760001, 7.4914720809599995]}, {"abc": [0.17196, 0.689888, 0.57351], "label": "O", "properties": {"magmom": 0.25}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.6041537744400001, 4.313940032575999, 7.4914720809599995]}, {"abc": [0.82804, 0.310112, 0.07351], "label": "O", "properties": {"magmom": 0.25}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.9091852255600004, 1.939161967424, 0.96022408096]}, {"abc": [0.259239, 0.502363, 0.25], "label": "O", "properties": {"magmom": 0.022}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.910794489021, 3.141327080026, 3.265624]}, {"abc": [0.759239, 0.997637, 0.75], "label": "O", "properties": {"magmom": 0.022}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.6674639890210003, 6.238325919974, 9.796872]}, {"abc": [0.67196, 0.810112, 0.42649], "label": "O", "properties": {"magmom": 0.25}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.36082327444, 5.065712967424001, 5.57102391904]}, {"abc": [0.240761, 0.002363, 0.25], "label": "O", "properties": {"magmom": 0.022}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.8458750109790001, 0.014776080026000001, 3.265624]}, {"abc": [0.82804, 0.310112, 0.42649], "label": "O", "properties": {"magmom": 0.25}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.9091852255600004, 1.939161967424, 5.57102391904]}, {"abc": [0.67196, 0.810112, 0.07351], "label": "O", "properties": {"magmom": 0.25}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.36082327444, 5.065712967424001, 0.96022408096]}, {"abc": [0.17196, 0.689888, 0.92649], "label": "O", "properties": {"magmom": 0.25}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.6041537744400001, 4.313940032575999, 12.10227191904]}, {"abc": [0.740761, 0.497637, 0.75], "label": "O", "properties": {"magmom": 0.022}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.602544510979, 3.111774919974, 9.796872]}, {"abc": [0.32804, 0.189888, 0.92649], "label": "O", "properties": {"magmom": 0.25}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.15251572556, 1.1873890325760001, 12.10227191904]}], "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"}}}