raw/materials_project/materials_project-part-16.jsonl

{"cif": "# generated using pymatgen\ndata_HfO2\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   5.09417501\n_cell_length_b   5.15064470\n_cell_length_c   5.27621049\n_cell_angle_alpha   90.00000000\n_cell_angle_beta   99.55883373\n_cell_angle_gamma   90.00000000\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   HfO2\n_chemical_formula_sum   'Hf4 O8'\n_cell_volume   136.51657937\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  Hf  Hf0  1  0.27613578  0.45806468  0.70790733  1.0\n  Hf  Hf1  1  0.72386422  0.95806468  0.79209267  1.0\n  Hf  Hf2  1  0.72386422  0.54193532  0.29209267  1.0\n  Hf  Hf3  1  0.27613578  0.04193532  0.20790733  1.0\n  O  O4  1  0.44799782  0.74252595  0.97857799  1.0\n  O  O5  1  0.55200218  0.24252595  0.52142201  1.0\n  O  O6  1  0.55200218  0.25747405  0.02142201  1.0\n  O  O7  1  0.44799782  0.75747405  0.47857799  1.0\n  O  O8  1  0.06836078  0.33075888  0.34625278  1.0\n  O  O9  1  0.93163922  0.83075888  0.15374722  1.0\n  O  O10  1  0.93163922  0.66924112  0.65374722  1.0\n  O  O11  1  0.06836078  0.16924112  0.84625278  1.0\n", "composition": {"Hf": 4.0, "O": 8.0}, "description": "", "elements": ["Hf", "O"], "formula": "HfO2", "identifiers": {"materials_project_id": "mp-352"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 4.0161999999999995, "density": 10.241243300471636, "energy_above_hull": 0.0, "formation_energy_per_atom": -4.019811040833332, "is_stable": true, "ordering": "Unknown", "theoretical": false, "total_magnetization": 0.0, "volume": 136.51657937039403}, "record_id": "mp-352", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.0941750111755, "alpha": 90.0, "b": 5.1506447, "beta": 99.5588337332641, "c": 5.27621049270498, "gamma": 90.0, "matrix": [[5.02792259, 0.0, -0.81890993], [0.0, 5.1506447, 0.0], [-0.02837742, 0.0, 5.27613418]], "pbc": [true, true, true], "volume": 136.51657937039403}, "properties": {}, "sites": [{"abc": [0.27613578, 0.45806468, 0.70790733], "label": "Hf", "properties": {}, "species": [{"element": "Hf", "occu": 1.0}], "xyz": [1.3683007425447815, 2.359328416299196, 3.5088837278152436]}, {"abc": [0.72386422, 0.95806468, 0.79209267], "label": "Hf", "properties": {}, "species": [{"element": "Hf", "occu": 1.0}], "xyz": [3.6170557174552185, 4.934650766299196, 3.586407612184756]}, {"abc": [0.72386422, 0.54193532, 0.29209267], "label": "Hf", "properties": {}, "species": [{"element": "Hf", "occu": 1.0}], "xyz": [3.6312444274552185, 2.791316283700804, 0.9483405221847558]}, {"abc": [0.27613578, 0.04193532, 0.20790733], "label": "Hf", "properties": {}, "species": [{"element": "Hf", "occu": 1.0}], "xyz": [1.3824894525447815, 0.215993933700804, 0.870816637815244]}, {"abc": [0.44799782, 0.74252595, 0.97857799], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.224728840823768, 3.824487348979965, 4.796238917418345]}, {"abc": [0.55200218, 0.24252595, 0.52142201], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.760627619176232, 1.249164998979965, 2.299052422581654]}, {"abc": [0.55200218, 0.25747405, 0.02142201], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.774816329176232, 1.326157351020035, -0.3390146674183456]}, {"abc": [0.44799782, 0.75747405, 0.47857799], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.238917550823768, 3.901479701020035, 2.1581718274183457]}, {"abc": [0.06836078, 0.33075888, 0.34625278], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.33388694946779257, 1.7036214722499359, 1.7708948059134746]}, {"abc": [0.93163922, 0.83075888, 0.15374722], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.679846930532208, 4.278943822249936, 0.048262354086524906]}, {"abc": [0.93163922, 0.66924112, 0.65374722], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.665658220532208, 3.4470232277500643, 2.6863294440865246]}, {"abc": [0.06836078, 0.16924112, 0.84625278], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.3196982394677926, 0.871700877750064, 4.408961895913475]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Monoclinic", "hall": "-P 2ybc", "number": 14, "point_group": "2/m", "symbol": "P2_1/c", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_HfO2\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   3.33359700\n_cell_length_b   5.55639500\n_cell_length_c   6.50499500\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   HfO2\n_chemical_formula_sum   'Hf4 O8'\n_cell_volume   120.49060236\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  Hf  Hf0  1  0.25000000  0.25131800  0.60787100  1.0\n  Hf  Hf1  1  0.75000000  0.74868200  0.39212900  1.0\n  Hf  Hf2  1  0.25000000  0.75131800  0.89212900  1.0\n  Hf  Hf3  1  0.75000000  0.24868200  0.10787100  1.0\n  O  O4  1  0.75000000  0.47920600  0.84145300  1.0\n  O  O5  1  0.25000000  0.52079400  0.15854700  1.0\n  O  O6  1  0.75000000  0.97920600  0.65854700  1.0\n  O  O7  1  0.25000000  0.02079400  0.34145300  1.0\n  O  O8  1  0.75000000  0.36050100  0.42340000  1.0\n  O  O9  1  0.25000000  0.63949900  0.57660000  1.0\n  O  O10  1  0.75000000  0.86050100  0.07660000  1.0\n  O  O11  1  0.25000000  0.13949900  0.92340000  1.0\n", "composition": {"Hf": 4.0, "O": 8.0}, "description": "", "elements": ["Hf", "O"], "formula": "HfO2", "identifiers": {"materials_project_id": "mp-741"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 3.3929, "density": 11.603390442596064, "energy_above_hull": 0.13928282166666506, "formation_energy_per_atom": -3.8805282191666657, "is_stable": false, "ordering": "NM", "theoretical": false, "total_magnetization": 0.0, "volume": 120.49060236290308}, "record_id": "mp-741", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.333597, "alpha": 90.0, "b": 5.556395, "beta": 90.0, "c": 6.504995, "gamma": 90.0, "matrix": [[3.333597, 0.0, 0.0], [0.0, 5.556395, 0.0], [0.0, 0.0, 6.504995]], "pbc": [true, true, true], "volume": 120.49060236290308}, "properties": {}, "sites": [{"abc": [0.25, 0.251318, 0.607871], "label": "Hf", "properties": {"magmom": -0.0}, "species": [{"element": "Hf", "occu": 1.0}], "xyz": [0.83339925, 1.39642207861, 3.954197815645]}, {"abc": [0.75, 0.748682, 0.392129], "label": "Hf", "properties": {"magmom": -0.0}, "species": [{"element": "Hf", "occu": 1.0}], "xyz": [2.50019775, 4.15997292139, 2.550797184355]}, {"abc": [0.25, 0.751318, 0.892129], "label": "Hf", "properties": {"magmom": -0.0}, "species": [{"element": "Hf", "occu": 1.0}], "xyz": [0.83339925, 4.174619578610001, 5.8032946843549995]}, {"abc": [0.75, 0.248682, 0.107871], "label": "Hf", "properties": {"magmom": -0.0}, "species": [{"element": "Hf", "occu": 1.0}], "xyz": [2.50019775, 1.38177542139, 0.701700315645]}, {"abc": [0.75, 0.479206, 0.841453], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.50019775, 2.6626578223700004, 5.473647557735]}, {"abc": [0.25, 0.520794, 0.158547], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.83339925, 2.89373717763, 1.031347442265]}, {"abc": [0.75, 0.979206, 0.658547], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.50019775, 5.44085532237, 4.2838449422650005]}, {"abc": [0.25, 0.020794, 0.341453], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.83339925, 0.11553967763, 2.221150057735]}, {"abc": [0.75, 0.360501, 0.4234], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.50019775, 2.0030859538950003, 2.754214883]}, {"abc": [0.25, 0.639499, 0.5766], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.83339925, 3.5533090461050003, 3.750780117]}, {"abc": [0.75, 0.860501, 0.0766], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.50019775, 4.781283453895, 0.49828261700000004]}, {"abc": [0.25, 0.139499, 0.9234], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.83339925, 0.7751115461050001, 6.006712383]}], "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_HfO2\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   5.03775264\n_cell_length_b   5.20237775\n_cell_length_c   9.97216994\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   HfO2\n_chemical_formula_sum   'Hf8 O16'\n_cell_volume   261.35354410\n_cell_formula_units_Z   8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n  1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n  Hf  Hf0  1  0.75441384  0.46490410  0.88457677  1.0\n  Hf  Hf1  1  0.25441484  0.53509590  0.61542323  1.0\n  Hf  Hf2  1  0.74558616  0.96490410  0.11542323  1.0\n  Hf  Hf3  1  0.24558516  0.03509590  0.38457677  1.0\n  Hf  Hf4  1  0.24558516  0.53509590  0.11542323  1.0\n  Hf  Hf5  1  0.74558616  0.46490410  0.38457677  1.0\n  Hf  Hf6  1  0.25441484  0.03509590  0.88457677  1.0\n  Hf  Hf7  1  0.75441384  0.96490410  0.61542323  1.0\n  O  O8  1  0.99755590  0.26133181  0.52285543  1.0\n  O  O9  1  0.49755590  0.73866819  0.97714457  1.0\n  O  O10  1  0.50244410  0.76133181  0.47714457  1.0\n  O  O11  1  0.00244410  0.23866819  0.02285543  1.0\n  O  O12  1  0.00244410  0.73866819  0.47714457  1.0\n  O  O13  1  0.50244410  0.26133181  0.02285543  1.0\n  O  O14  1  0.49755590  0.23866819  0.52285543  1.0\n  O  O15  1  0.99755590  0.76133181  0.97714457  1.0\n  O  O16  1  0.62579941  0.62649023  0.71053852  1.0\n  O  O17  1  0.12579941  0.37350977  0.78946148  1.0\n  O  O18  1  0.87420059  0.12649023  0.28946148  1.0\n  O  O19  1  0.37420059  0.87350977  0.21053852  1.0\n  O  O20  1  0.37420059  0.37350977  0.28946148  1.0\n  O  O21  1  0.87420059  0.62649023  0.21053852  1.0\n  O  O22  1  0.12579941  0.87350977  0.71053852  1.0\n  O  O23  1  0.62579941  0.12649023  0.78946148  1.0\n", "composition": {"Hf": 8.0, "O": 16.0}, "description": "", "elements": ["Hf", "O"], "formula": "HfO2", "identifiers": {"materials_project_id": "mp-1858"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 4.227500000000001, "density": 10.698913678075057, "energy_above_hull": 0.016383926250000513, "formation_energy_per_atom": -4.003427114583332, "is_stable": false, "ordering": "Unknown", "theoretical": false, "total_magnetization": 2.6e-06, "volume": 261.3535440977401}, "record_id": "mp-1858", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.03775264, "alpha": 90.0, "b": 5.20237775, "beta": 90.0, "c": 9.97216994, "gamma": 90.0, "matrix": [[5.03775264, 0.0, 0.0], [0.0, 5.20237775, 0.0], [0.0, 0.0, 9.97216994]], "pbc": [true, true, true], "volume": 261.3535440977401}, "properties": {}, "sites": [{"abc": [0.75441384, 0.4649041, 0.88457677], "label": "Hf", "properties": {}, "species": [{"element": "Hf", "occu": 1.0}], "xyz": [3.8005503141125376, 2.418606745723775, 8.821149875416294]}, {"abc": [0.25441484, 0.5350959, 0.61542323], "label": "Hf", "properties": {}, "species": [{"element": "Hf", "occu": 1.0}], "xyz": [1.2816790318651774, 2.783771004276225, 6.137105034583707]}, {"abc": [0.74558616, 0.9649041, 0.11542323], "label": "Hf", "properties": {}, "species": [{"element": "Hf", "occu": 1.0}], "xyz": [3.756078645887462, 5.019795620723776, 1.1510200645837063]}, {"abc": [0.24558516, 0.0350959, 0.38457677], "label": "Hf", "properties": {}, "species": [{"element": "Hf", "occu": 1.0}], "xyz": [1.2371972881348223, 0.182582129276225, 3.835064905416294]}, {"abc": [0.24558516, 0.5350959, 0.11542323], "label": "Hf", "properties": {}, "species": [{"element": "Hf", "occu": 1.0}], "xyz": [1.2371972881348223, 2.783771004276225, 1.1510200645837063]}, {"abc": [0.74558616, 0.4649041, 0.38457677], "label": "Hf", "properties": {}, "species": [{"element": "Hf", "occu": 1.0}], "xyz": [3.756078645887462, 2.418606745723775, 3.835064905416294]}, {"abc": [0.25441484, 0.0350959, 0.88457677], "label": "Hf", "properties": {}, "species": [{"element": "Hf", "occu": 1.0}], "xyz": [1.2816790318651774, 0.182582129276225, 8.821149875416294]}, {"abc": [0.75441384, 0.9649041, 0.61542323], "label": "Hf", "properties": {}, "species": [{"element": "Hf", "occu": 1.0}], "xyz": [3.8005503141125376, 5.019795620723776, 6.137105034583707]}, {"abc": [0.9975559, 0.26133181, 0.52285543], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.025439868772576, 1.3595467937112276, 5.214003202011774]}, {"abc": [0.4975559, 0.73866819, 0.97714457], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.506563548772576, 3.8428309562887724, 9.744251707988226]}, {"abc": [0.5024441, 0.76133181, 0.47714457], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.5311890912274237, 3.960735668711228, 4.758166737988226]}, {"abc": [0.0024441, 0.23866819, 0.02285543], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.012312771227423998, 1.2416420812887725, 0.22791823201177422]}, {"abc": [0.0024441, 0.73866819, 0.47714457], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.012312771227423998, 3.8428309562887724, 4.758166737988226]}, {"abc": [0.5024441, 0.26133181, 0.02285543], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.5311890912274237, 1.3595467937112276, 0.22791823201177422]}, {"abc": [0.4975559, 0.23866819, 0.52285543], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.506563548772576, 1.2416420812887725, 5.214003202011774]}, {"abc": [0.9975559, 0.76133181, 0.97714457], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.025439868772576, 3.960735668711228, 9.744251707988226]}, {"abc": [0.62579941, 0.62649023, 0.71053852], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.152622629837942, 3.2592388331443827, 7.0856108703560885]}, {"abc": [0.12579941, 0.37350977, 0.78946148], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.6337463098379423, 1.9431389168556177, 7.872644039643912]}, {"abc": [0.87420059, 0.12649023, 0.28946148], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.404006330162058, 0.6580499581443826, 2.886559069643911]}, {"abc": [0.37420059, 0.87350977, 0.21053852], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.8851300101620576, 4.5443277918556175, 2.099525900356089]}, {"abc": [0.37420059, 0.37350977, 0.28946148], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.8851300101620576, 1.9431389168556177, 2.886559069643911]}, {"abc": [0.87420059, 0.62649023, 0.21053852], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.404006330162058, 3.2592388331443827, 2.099525900356089]}, {"abc": [0.12579941, 0.87350977, 0.71053852], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.6337463098379423, 4.5443277918556175, 7.0856108703560885]}, {"abc": [0.62579941, 0.12649023, 0.78946148], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.152622629837942, 0.6580499581443826, 7.872644039643912]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Orthorhombic", "hall": "-P 2ac 2ab", "number": 61, "point_group": "mmm", "symbol": "Pbca", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_HfO2\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   3.55827391\n_cell_length_b   3.55827391\n_cell_length_c   3.55827391\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   HfO2\n_chemical_formula_sum   'Hf1 O2'\n_cell_volume   31.85687200\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  Hf  Hf0  1  -0.00000000  0.00000000  0.00000000  1.0\n  O  O1  1  0.25000000  0.25000000  0.25000000  1.0\n  O  O2  1  0.75000000  0.75000000  0.75000000  1.0\n", "composition": {"Hf": 1.0, "O": 2.0}, "description": "", "elements": ["Hf", "O"], "formula": "HfO2", "identifiers": {"materials_project_id": "mp-550893"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 3.8020000000000005, "density": 10.971726163030105, "energy_above_hull": 0.08357950333333442, "formation_energy_per_atom": -3.936231537499997, "is_stable": false, "ordering": "Unknown", "theoretical": false, "total_magnetization": 0.0, "volume": 31.856871997756667}, "record_id": "mp-550893", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.5582739084724073, "alpha": 59.99999999999999, "b": 3.5582739084724073, "beta": 59.99999999999999, "c": 3.5582739084724073, "gamma": 59.99999999999999, "matrix": [[-2.51607961, -2.51607961, 0.0], [-2.51607961, 0.0, -2.51607961], [0.0, -2.51607961, -2.51607961]], "pbc": [true, true, true], "volume": 31.856871997756667}, "properties": {}, "sites": [{"abc": [-0.0, 0.0, 0.0], "label": "Hf", "properties": {}, "species": [{"element": "Hf", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.25, 0.25, 0.25], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.258039805, -1.258039805, -1.258039805]}, {"abc": [0.75, 0.75, 0.75], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-3.7741194149999995, -3.7741194149999995, -3.7741194149999995]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Cubic", "hall": "-F 4 2 3", "number": 225, "point_group": "m-3m", "symbol": "Fm-3m", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_HfO2\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   5.00476369\n_cell_length_b   5.03268505\n_cell_length_c   5.21946336\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   HfO2\n_chemical_formula_sum   'Hf4 O8'\n_cell_volume   131.46470831\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  Hf  Hf0  1  0.26747918  0.24144035  0.03300600  1.0\n  Hf  Hf1  1  0.26747918  0.74144035  0.46699400  1.0\n  Hf  Hf2  1  0.73252082  0.24144035  0.53300600  1.0\n  Hf  Hf3  1  0.73252082  0.74144035  0.96699400  1.0\n  O  O4  1  0.07135460  0.37926726  0.36787255  1.0\n  O  O5  1  0.07135460  0.87926726  0.13212745  1.0\n  O  O6  1  0.46011695  0.49229239  0.73394852  1.0\n  O  O7  1  0.46011695  0.99229239  0.76605148  1.0\n  O  O8  1  0.53988305  0.99229239  0.26605148  1.0\n  O  O9  1  0.53988305  0.49229239  0.23394852  1.0\n  O  O10  1  0.92864540  0.37926726  0.86787255  1.0\n  O  O11  1  0.92864540  0.87926726  0.63212745  1.0\n", "composition": {"Hf": 4.0, "O": 8.0}, "description": "", "elements": ["Hf", "O"], "formula": "HfO2", "identifiers": {"materials_project_id": "mp-685097"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 4.4148, "density": 10.634789532933349, "energy_above_hull": 0.021979467500003125, "formation_energy_per_atom": -3.997831573333329, "is_stable": false, "ordering": "Unknown", "theoretical": true, "total_magnetization": 0.0, "volume": 131.46470830953248}, "record_id": "mp-685097", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.00476369, "alpha": 90.0, "b": 5.03268505, "beta": 90.0, "c": 5.21946336, "gamma": 90.0, "matrix": [[5.00476369, 0.0, 0.0], [0.0, 5.03268505, 0.0], [0.0, 0.0, 5.21946336]], "pbc": [true, true, true], "volume": 131.46470830953248}, "properties": {}, "sites": [{"abc": [0.26747918, 0.24144035, 0.033006], "label": "Hf", "properties": {}, "species": [{"element": "Hf", "occu": 1.0}], "xyz": [1.338670087894974, 1.2150932399117675, 0.17227360766016]}, {"abc": [0.26747918, 0.74144035, 0.466994], "label": "Hf", "properties": {}, "species": [{"element": "Hf", "occu": 1.0}], "xyz": [1.338670087894974, 3.7314357649117675, 2.43745807233984]}, {"abc": [0.73252082, 0.24144035, 0.533006], "label": "Hf", "properties": {}, "species": [{"element": "Hf", "occu": 1.0}], "xyz": [3.6660936021050254, 1.2150932399117675, 2.78200528766016]}, {"abc": [0.73252082, 0.74144035, 0.966994], "label": "Hf", "properties": {}, "species": [{"element": "Hf", "occu": 1.0}], "xyz": [3.6660936021050254, 3.7314357649117675, 5.04718975233984]}, {"abc": [0.0713546, 0.37926726, 0.36787255], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.357112911194474, 1.9087326693564632, 1.920097295874768]}, {"abc": [0.0713546, 0.87926726, 0.13212745], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.357112911194474, 4.425075194356463, 0.689634384125232]}, {"abc": [0.46011695, 0.49229239, 0.73394852], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.3027766045135456, 2.4775525513817698, 3.830817408266227]}, {"abc": [0.46011695, 0.99229239, 0.76605148], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.3027766045135456, 4.99389507638177, 3.9983776317337725]}, {"abc": [0.53988305, 0.99229239, 0.26605148], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.7019870854864547, 4.99389507638177, 1.3886459517337728]}, {"abc": [0.53988305, 0.49229239, 0.23394852], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.7019870854864547, 2.4775525513817698, 1.221085728266227]}, {"abc": [0.9286454, 0.37926726, 0.86787255], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.6476507788055255, 1.9087326693564632, 4.529828975874768]}, {"abc": [0.9286454, 0.87926726, 0.63212745], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.6476507788055255, 4.425075194356463, 3.2993660641252323]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Orthorhombic", "hall": "P 2c -2ac", "number": 29, "point_group": "mm2", "symbol": "Pca2_1", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_HfO2\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   10.09373135\n_cell_length_b   5.14134738\n_cell_length_c   5.25900202\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   HfO2\n_chemical_formula_sum   'Hf8 O16'\n_cell_volume   272.91790420\n_cell_formula_units_Z   8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n  1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n  Hf  Hf0  1  0.13811216  0.95931184  0.34269293  1.0\n  Hf  Hf1  1  0.13811216  0.54068816  0.84269293  1.0\n  Hf  Hf2  1  0.36188784  0.45931184  0.34269293  1.0\n  Hf  Hf3  1  0.36188784  0.04068816  0.84269293  1.0\n  Hf  Hf4  1  0.63811216  0.95931184  0.15730707  1.0\n  Hf  Hf5  1  0.63811216  0.54068816  0.65730707  1.0\n  Hf  Hf6  1  0.86188784  0.45931184  0.15730707  1.0\n  Hf  Hf7  1  0.86188784  0.04068816  0.65730707  1.0\n  O  O8  1  0.03364634  0.83141708  0.66708938  1.0\n  O  O9  1  0.03364634  0.66858292  0.16708938  1.0\n  O  O10  1  0.22371351  0.24759954  0.08750211  1.0\n  O  O11  1  0.22371351  0.25240046  0.58750211  1.0\n  O  O12  1  0.27628649  0.74759954  0.08750211  1.0\n  O  O13  1  0.27628649  0.75240046  0.58750211  1.0\n  O  O14  1  0.46635366  0.16858292  0.16708938  1.0\n  O  O15  1  0.46635366  0.33141708  0.66708938  1.0\n  O  O16  1  0.53364634  0.66858292  0.33291062  1.0\n  O  O17  1  0.53364634  0.83141708  0.83291062  1.0\n  O  O18  1  0.72371351  0.24759954  0.41249789  1.0\n  O  O19  1  0.72371351  0.25240046  0.91249789  1.0\n  O  O20  1  0.77628649  0.74759954  0.41249789  1.0\n  O  O21  1  0.77628649  0.75240046  0.91249789  1.0\n  O  O22  1  0.96635366  0.16858292  0.33291062  1.0\n  O  O23  1  0.96635366  0.33141708  0.83291062  1.0\n", "composition": {"Hf": 8.0, "O": 16.0}, "description": "", "elements": ["Hf", "O"], "formula": "HfO2", "identifiers": {"materials_project_id": "mp-775757"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 4.016500000000001, "density": 10.24556822655066, "energy_above_hull": 0.009928638750000829, "formation_energy_per_atom": -4.00988240208333, "is_stable": false, "ordering": "Unknown", "theoretical": true, "total_magnetization": 0.0, "volume": 272.91790420316113}, "record_id": "mp-775757", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 10.09373135, "alpha": 90.0, "b": 5.14134738, "beta": 90.0, "c": 5.25900202, "gamma": 90.0, "matrix": [[10.09373135, 0.0, 0.0], [0.0, 5.14134738, 0.0], [0.0, -0.0, 5.25900202]], "pbc": [true, true, true], "volume": 272.91790420316113}, "properties": {}, "sites": [{"abc": [0.13811216, 0.95931184, 0.34269293], "label": "Hf", "properties": {}, "species": [{"element": "Hf", "occu": 1.0}], "xyz": [1.3940670392082162, 4.93215541518698, 1.8022228111097185]}, {"abc": [0.13811216, 0.54068816, 0.84269293], "label": "Hf", "properties": {}, "species": [{"element": "Hf", "occu": 1.0}], "xyz": [1.3940670392082162, 2.7798656548130207, 4.431723821109719]}, {"abc": [0.36188784, 0.45931184, 0.34269293], "label": "Hf", "properties": {}, "species": [{"element": "Hf", "occu": 1.0}], "xyz": [3.6527986357917843, 2.3614817251869793, 1.8022228111097185]}, {"abc": [0.36188784, 0.04068816, 0.84269293], "label": "Hf", "properties": {}, "species": [{"element": "Hf", "occu": 1.0}], "xyz": [3.6527986357917843, 0.2091919648130208, 4.431723821109719]}, {"abc": [0.63811216, 0.95931184, 0.15730707], "label": "Hf", "properties": {}, "species": [{"element": "Hf", "occu": 1.0}], "xyz": [6.440932714208217, 4.93215541518698, 0.8272781988902813]}, {"abc": [0.63811216, 0.54068816, 0.65730707], "label": "Hf", "properties": {}, "species": [{"element": "Hf", "occu": 1.0}], "xyz": [6.440932714208217, 2.7798656548130207, 3.456779208890281]}, {"abc": [0.86188784, 0.45931184, 0.15730707], "label": "Hf", "properties": {}, "species": [{"element": "Hf", "occu": 1.0}], "xyz": [8.699664310791784, 2.3614817251869793, 0.8272781988902813]}, {"abc": [0.86188784, 0.04068816, 0.65730707], "label": "Hf", "properties": {}, "species": [{"element": "Hf", "occu": 1.0}], "xyz": [8.699664310791784, 0.2091919648130208, 3.456779208890281]}, {"abc": [0.03364634, 0.83141708, 0.66708938], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.33961711687075896, 4.2746040259452505, 3.508224396940547]}, {"abc": [0.03364634, 0.66858292, 0.16708938], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.33961711687075896, 3.4374170440547496, 0.8787233869405476]}, {"abc": [0.22371351, 0.24759954, 0.08750211], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.2581040693055385, 1.2729952462682053, 0.4601737732442621]}, {"abc": [0.22371351, 0.25240046, 0.58750211], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.2581040693055385, 1.2976784437317948, 3.089674783244262]}, {"abc": [0.27628649, 0.74759954, 0.08750211], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.7887616056944617, 3.843668936268205, 0.4601737732442621]}, {"abc": [0.27628649, 0.75240046, 0.58750211], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.7887616056944617, 3.868352133731795, 3.089674783244262]}, {"abc": [0.46635366, 0.16858292, 0.16708938], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.707248558129241, 0.8667433540547496, 0.8787233869405476]}, {"abc": [0.46635366, 0.33141708, 0.66708938], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.707248558129241, 1.7039303359452502, 3.508224396940547]}, {"abc": [0.53364634, 0.66858292, 0.33291062], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.386482791870759, 3.4374170440547496, 1.7507776230594523]}, {"abc": [0.53364634, 0.83141708, 0.83291062], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.386482791870759, 4.2746040259452505, 4.3802786330594525]}, {"abc": [0.72371351, 0.24759954, 0.41249789], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [7.304969744305539, 1.2729952462682053, 2.1693272367557377]}, {"abc": [0.72371351, 0.25240046, 0.91249789], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [7.304969744305539, 1.2976784437317948, 4.798828246755738]}, {"abc": [0.77628649, 0.74759954, 0.41249789], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [7.835627280694462, 3.843668936268205, 2.1693272367557377]}, {"abc": [0.77628649, 0.75240046, 0.91249789], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [7.835627280694462, 3.868352133731795, 4.798828246755738]}, {"abc": [0.96635366, 0.16858292, 0.33291062], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [9.754114233129242, 0.8667433540547496, 1.7507776230594523]}, {"abc": [0.96635366, 0.33141708, 0.83291062], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [9.754114233129242, 1.7039303359452502, 4.3802786330594525]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Orthorhombic", "hall": "-P 2ac 2ab", "number": 61, "point_group": "mmm", "symbol": "Pbca", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_HfO2\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   4.80995142\n_cell_length_b   5.78402975\n_cell_length_c   15.91755414\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   HfO2\n_chemical_formula_sum   'Hf12 O24'\n_cell_volume   442.84071555\n_cell_formula_units_Z   12\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  Hf  Hf0  1  0.00256217  0.34847794  0.08419518  1.0\n  Hf  Hf1  1  0.00000000  0.02330779  0.25000000  1.0\n  Hf  Hf2  1  0.99743783  0.34847794  0.41580482  1.0\n  Hf  Hf3  1  0.00000000  0.97669221  0.75000000  1.0\n  Hf  Hf4  1  0.00256217  0.65152206  0.58419518  1.0\n  Hf  Hf5  1  0.99743783  0.65152206  0.91580482  1.0\n  Hf  Hf6  1  0.49743783  0.15152206  0.58419518  1.0\n  Hf  Hf7  1  0.50000000  0.52330779  0.25000000  1.0\n  Hf  Hf8  1  0.50256217  0.15152206  0.91580482  1.0\n  Hf  Hf9  1  0.50000000  0.47669221  0.75000000  1.0\n  Hf  Hf10  1  0.50256217  0.84847794  0.41580482  1.0\n  Hf  Hf11  1  0.49743783  0.84847794  0.08419518  1.0\n  O  O12  1  0.20437678  0.62984081  0.03011582  1.0\n  O  O13  1  0.20437678  0.37015919  0.53011582  1.0\n  O  O14  1  0.27861833  0.19095097  0.69574258  1.0\n  O  O15  1  0.27861833  0.80904903  0.19574258  1.0\n  O  O16  1  0.21233200  0.07256380  0.36229749  1.0\n  O  O17  1  0.21233200  0.92743620  0.86229749  1.0\n  O  O18  1  0.28766800  0.57256380  0.36229749  1.0\n  O  O19  1  0.28766800  0.42743620  0.86229749  1.0\n  O  O20  1  0.22138167  0.30904903  0.19574258  1.0\n  O  O21  1  0.22138167  0.69095097  0.69574258  1.0\n  O  O22  1  0.29562422  0.12984081  0.03011582  1.0\n  O  O23  1  0.29562422  0.87015919  0.53011582  1.0\n  O  O24  1  0.70437578  0.87015919  0.96988418  1.0\n  O  O25  1  0.70437578  0.12984081  0.46988418  1.0\n  O  O26  1  0.77861833  0.30904903  0.30425742  1.0\n  O  O27  1  0.77861833  0.69095097  0.80425742  1.0\n  O  O28  1  0.71233200  0.42743620  0.63770251  1.0\n  O  O29  1  0.71233200  0.57256380  0.13770251  1.0\n  O  O30  1  0.78766800  0.92743620  0.63770251  1.0\n  O  O31  1  0.78766800  0.07256380  0.13770251  1.0\n  O  O32  1  0.72138167  0.19095097  0.80425742  1.0\n  O  O33  1  0.72138167  0.80904903  0.30425742  1.0\n  O  O34  1  0.79562422  0.37015919  0.96988418  1.0\n  O  O35  1  0.79562422  0.62984081  0.46988418  1.0\n", "composition": {"Hf": 12.0, "O": 24.0}, "description": "", "elements": ["Hf", "O"], "formula": "HfO2", "identifiers": {"materials_project_id": "mp-776097"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 4.1383, "density": 9.47134796862911, "energy_above_hull": 0.03929804777777868, "formation_energy_per_atom": -3.980512993055552, "is_stable": false, "ordering": "Unknown", "theoretical": true, "total_magnetization": 0.0, "volume": 442.840715548976}, "record_id": "mp-776097", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.80995142, "alpha": 90.0, "b": 5.78402975, "beta": 90.0, "c": 15.91755414, "gamma": 90.0, "matrix": [[4.80995142, -0.0, 0.0], [-0.0, 5.78402975, 0.0], [0.0, 0.0, 15.91755414]], "pbc": [true, true, true], "volume": 442.840715548976}, "properties": {}, "sites": [{"abc": [0.00256217, 0.34847794, 0.08419518], "label": "Hf", "properties": {}, "species": [{"element": "Hf", "occu": 1.0}], "xyz": [0.0123239132297814, 2.015606772178715, 1.3401813359770451]}, {"abc": [0.0, 0.02330779, 0.25], "label": "Hf", "properties": {}, "species": [{"element": "Hf", "occu": 1.0}], "xyz": [0.0, 0.13481295076675248, 3.979388535]}, {"abc": [0.99743783, 0.34847794, 0.41580482], "label": "Hf", "properties": {}, "species": [{"element": "Hf", "occu": 1.0}], "xyz": [4.797627506770218, 2.015606772178715, 6.618595734022955]}, {"abc": [0.0, 0.97669221, 0.75], "label": "Hf", "properties": {}, "species": [{"element": "Hf", "occu": 1.0}], "xyz": [0.0, 5.649216799233248, 11.938165605]}, {"abc": [0.00256217, 0.65152206, 0.58419518], "label": "Hf", "properties": {}, "species": [{"element": "Hf", "occu": 1.0}], "xyz": [0.0123239132297814, 3.768422977821285, 9.298958405977046]}, {"abc": [0.99743783, 0.65152206, 0.91580482], "label": "Hf", "properties": {}, "species": [{"element": "Hf", "occu": 1.0}], "xyz": [4.797627506770218, 3.768422977821285, 14.577372804022954]}, {"abc": [0.49743783, 0.15152206, 0.58419518], "label": "Hf", "properties": {}, "species": [{"element": "Hf", "occu": 1.0}], "xyz": [2.3926517967702186, 0.8764081028212849, 9.298958405977046]}, {"abc": [0.5, 0.52330779, 0.25], "label": "Hf", "properties": {}, "species": [{"element": "Hf", "occu": 1.0}], "xyz": [2.40497571, 3.0268278257667527, 3.979388535]}, {"abc": [0.50256217, 0.15152206, 0.91580482], "label": "Hf", "properties": {}, "species": [{"element": "Hf", "occu": 1.0}], "xyz": [2.4172996232297814, 0.8764081028212849, 14.577372804022954]}, {"abc": [0.5, 0.47669221, 0.75], "label": "Hf", "properties": {}, "species": [{"element": "Hf", "occu": 1.0}], "xyz": [2.40497571, 2.7572019242332475, 11.938165605]}, {"abc": [0.50256217, 0.84847794, 0.41580482], "label": "Hf", "properties": {}, "species": [{"element": "Hf", "occu": 1.0}], "xyz": [2.4172996232297814, 4.907621647178715, 6.618595734022955]}, {"abc": [0.49743783, 0.84847794, 0.08419518], "label": "Hf", "properties": {}, "species": [{"element": "Hf", "occu": 1.0}], "xyz": [2.3926517967702186, 4.907621647178715, 1.3401813359770451]}, {"abc": [0.20437678, 0.62984081, 0.03011582], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.9830423831760277, 3.6430179828040976, 0.4793701953204948]}, {"abc": [0.20437678, 0.37015919, 0.53011582], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.9830423831760277, 2.1410117671959026, 8.438147265320495]}, {"abc": [0.27861833, 0.19095097, 0.69574258], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.3401406320215288, 1.1044660912713575, 11.07452018465328]}, {"abc": [0.27861833, 0.80904903, 0.19574258], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.3401406320215288, 4.679563658728642, 3.1157431146532812]}, {"abc": [0.212332, 0.0725638, 0.36229749], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.0213066049114399, 0.41971117797305, 5.766889911861108]}, {"abc": [0.212332, 0.9274362, 0.86229749], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.0213066049114399, 5.36431857202695, 13.725666981861108]}, {"abc": [0.287668, 0.5725638, 0.36229749], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.38366910508856, 3.3117260529730497, 5.766889911861108]}, {"abc": [0.287668, 0.4274362, 0.86229749], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.38366910508856, 2.47230369702695, 13.725666981861108]}, {"abc": [0.22138167, 0.30904903, 0.19574258], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.0648350779784714, 1.7875487837286426, 3.1157431146532812]}, {"abc": [0.22138167, 0.69095097, 0.69574258], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.0648350779784714, 3.996480966271358, 11.07452018465328]}, {"abc": [0.29562422, 0.12984081, 0.03011582], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.4219381367753923, 0.7510031078040975, 0.4793701953204948]}, {"abc": [0.29562422, 0.87015919, 0.53011582], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.4219381367753923, 5.033026642195902, 8.438147265320495]}, {"abc": [0.70437578, 0.87015919, 0.96988418], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.3880132832246077, 5.033026642195902, 15.438183944679505]}, {"abc": [0.70437578, 0.12984081, 0.46988418], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.3880132832246077, 0.7510031078040975, 7.479406874679505]}, {"abc": [0.77861833, 0.30904903, 0.30425742], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.7451163420215288, 1.7875487837286426, 4.843033955346719]}, {"abc": [0.77861833, 0.69095097, 0.80425742], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.7451163420215288, 3.996480966271358, 12.80181102534672]}, {"abc": [0.712332, 0.4274362, 0.63770251], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.4262823149114396, 2.47230369702695, 10.150664228138892]}, {"abc": [0.712332, 0.5725638, 0.13770251], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.4262823149114396, 3.3117260529730497, 2.1918871581388912]}, {"abc": [0.787668, 0.9274362, 0.63770251], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.7886448150885603, 5.36431857202695, 10.150664228138892]}, {"abc": [0.787668, 0.0725638, 0.13770251], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.7886448150885603, 0.41971117797305, 2.1918871581388912]}, {"abc": [0.72138167, 0.19095097, 0.80425742], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.469810787978471, 1.1044660912713575, 12.80181102534672]}, {"abc": [0.72138167, 0.80904903, 0.30425742], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.469810787978471, 4.679563658728642, 4.843033955346719]}, {"abc": [0.79562422, 0.37015919, 0.96988418], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.8269138467753923, 2.1410117671959026, 15.438183944679505]}, {"abc": [0.79562422, 0.62984081, 0.46988418], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.8269138467753923, 3.6430179828040976, 7.479406874679505]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Orthorhombic", "hall": "-P 2n 2ab", "number": 60, "point_group": "mmm", "symbol": "Pbcn", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_HfO2\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   4.81353299\n_cell_length_b   4.81353299\n_cell_length_c   3.20541541\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   HfO2\n_chemical_formula_sum   'Hf2 O4'\n_cell_volume   74.26979510\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  Hf  Hf0  1  0.00000000  -0.00000000  -0.00000000  1.0\n  Hf  Hf1  1  0.50000000  0.50000000  0.50000000  1.0\n  O  O2  1  0.19495512  0.80504488  0.50000000  1.0\n  O  O3  1  0.30504488  0.30504488  0.00000000  1.0\n  O  O4  1  0.69495512  0.69495512  -0.00000000  1.0\n  O  O5  1  0.80504488  0.19495512  0.50000000  1.0\n", "composition": {"Hf": 2.0, "O": 4.0}, "description": "", "elements": ["Hf", "O"], "formula": "HfO2", "identifiers": {"materials_project_id": "mp-776532"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 3.9087000000000005, "density": 9.412302148227957, "energy_above_hull": 0.036980001666666595, "formation_energy_per_atom": -3.982831039166664, "is_stable": false, "ordering": "Unknown", "theoretical": true, "total_magnetization": 0.0, "volume": 74.26979509702473}, "record_id": "mp-776532", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.81353299, "alpha": 90.0, "b": 4.81353299, "beta": 90.0, "c": 3.20541541, "gamma": 90.0, "matrix": [[4.81353299, 0.0, 0.0], [-0.0, 4.81353299, 0.0], [0.0, 0.0, 3.20541541]], "pbc": [true, true, true], "volume": 74.26979509702473}, "properties": {}, "sites": [{"abc": [0.0, -0.0, -0.0], "label": "Hf", "properties": {}, "species": [{"element": "Hf", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.5, 0.5, 0.5], "label": "Hf", "properties": {}, "species": [{"element": "Hf", "occu": 1.0}], "xyz": [2.406766495, 2.406766495, 1.602707705]}, {"abc": [0.19495512, 0.80504488, 0.5], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.9384229016894088, 3.8751100883105907, 1.602707705]}, {"abc": [0.30504488, 0.30504488, 0.0], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.4683435933105913, 1.4683435933105913, 0.0]}, {"abc": [0.69495512, 0.69495512, -0.0], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.345189396689409, 3.345189396689409, 0.0]}, {"abc": [0.80504488, 0.19495512, 0.5], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.8751100883105907, 0.9384229016894088, 1.602707705]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Tetragonal", "hall": "-P 4n 2n", "number": 136, "point_group": "4/mmm", "symbol": "P4_2/mnm", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_HfO2\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   3.55801933\n_cell_length_b   3.55801933\n_cell_length_c   5.17186121\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   HfO2\n_chemical_formula_sum   'Hf2 O4'\n_cell_volume   65.47318502\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  Hf  Hf0  1  0.50000000  0.50000000  0.50000000  1.0\n  Hf  Hf1  1  0.00000000  -0.00000000  0.00000000  1.0\n  O  O2  1  0.00000000  0.50000000  0.69720788  1.0\n  O  O3  1  0.50000000  -0.00000000  0.80279212  1.0\n  O  O4  1  0.50000000  0.00000000  0.30279212  1.0\n  O  O5  1  0.00000000  0.50000000  0.19720788  1.0\n", "composition": {"Hf": 2.0, "O": 4.0}, "description": "", "elements": ["Hf", "O"], "formula": "HfO2", "identifiers": {"materials_project_id": "mp-1018721"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 4.667800000000001, "density": 10.67688629699135, "energy_above_hull": 0.050883971666667804, "formation_energy_per_atom": -3.968927069166663, "is_stable": false, "ordering": "Unknown", "theoretical": false, "total_magnetization": 0.0, "volume": 65.47318501810419}, "record_id": "mp-1018721", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.55801933, "alpha": 90.0, "b": 3.55801933, "beta": 90.0, "c": 5.17186121, "gamma": 90.0, "matrix": [[3.55801933, 0.0, -0.0], [0.0, 3.55801933, 0.0], [0.0, 0.0, 5.17186121]], "pbc": [true, true, true], "volume": 65.47318501810419}, "properties": {}, "sites": [{"abc": [0.5, 0.5, 0.5], "label": "Hf", "properties": {}, "species": [{"element": "Hf", "occu": 1.0}], "xyz": [1.779009665, 1.779009665, 2.585930605]}, {"abc": [0.0, -0.0, 0.0], "label": "Hf", "properties": {}, "species": [{"element": "Hf", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.0, 0.5, 0.69720788], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 1.779009665, 3.605862389878335]}, {"abc": [0.5, -0.0, 0.80279212], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.779009665, 0.0, 4.151929425121666]}, {"abc": [0.5, 0.0, 0.30279212], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.779009665, 0.0, 1.5659988201216652]}, {"abc": [0.0, 0.5, 0.19720788], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 1.779009665, 1.019931784878335]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Tetragonal", "hall": "P 4n 2n -1n", "number": 137, "point_group": "4/mmm", "symbol": "P4_2/nmc", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_HfO2\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   4.89088365\n_cell_length_b   5.08031940\n_cell_length_c   5.16486745\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   HfO2\n_chemical_formula_sum   'Hf4 O8'\n_cell_volume   128.33275838\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  Hf  Hf0  1  0.72793206  0.27740918  0.28179958  1.0\n  Hf  Hf1  1  0.27206794  0.77740918  0.21820042  1.0\n  Hf  Hf2  1  0.72793206  0.72259082  0.71820042  1.0\n  Hf  Hf3  1  0.27206794  0.22259082  0.78179958  1.0\n  O  O4  1  0.42437501  0.50000000  0.50000000  1.0\n  O  O5  1  0.57562499  -0.00000000  0.00000000  1.0\n  O  O6  1  0.51094555  0.50000000  0.00000000  1.0\n  O  O7  1  0.48905445  -0.00000000  0.50000000  1.0\n  O  O8  1  0.89546538  0.31318468  0.66364878  1.0\n  O  O9  1  0.10453462  0.81318468  0.83635122  1.0\n  O  O10  1  0.89546538  0.68681532  0.33635122  1.0\n  O  O11  1  0.10453462  0.18681532  0.16364878  1.0\n", "composition": {"Hf": 4.0, "O": 8.0}, "description": "", "elements": ["Hf", "O"], "formula": "HfO2", "identifiers": {"materials_project_id": "mp-1224381"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 3.7545, "density": 10.894330656891832, "energy_above_hull": 0.08525594083333488, "formation_energy_per_atom": -3.934555099999997, "is_stable": false, "ordering": "Unknown", "theoretical": true, "total_magnetization": 0.0, "volume": 128.33275837794628}, "record_id": "mp-1224381", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.89088365, "alpha": 90.0, "b": 5.0803194, "beta": 90.0, "c": 5.16486745, "gamma": 90.0, "matrix": [[4.89088365, 0.0, 0.0], [0.0, 5.0803194, 0.0], [0.0, 0.0, 5.16486745]], "pbc": [true, true, true], "volume": 128.33275837794628}, "properties": {}, "sites": [{"abc": [0.72793206, 0.27740918, 0.28179958], "label": "Hf", "properties": {}, "species": [{"element": "Hf", "occu": 1.0}], "xyz": [3.560231010564819, 1.4093272388920919, 1.455457478165671]}, {"abc": [0.27206794, 0.77740918, 0.21820042], "label": "Hf", "properties": {}, "species": [{"element": "Hf", "occu": 1.0}], "xyz": [1.330652639435181, 3.949486938892092, 1.126976246834329]}, {"abc": [0.72793206, 0.72259082, 0.71820042], "label": "Hf", "properties": {}, "species": [{"element": "Hf", "occu": 1.0}], "xyz": [3.560231010564819, 3.6709921611079075, 3.709409971834329]}, {"abc": [0.27206794, 0.22259082, 0.78179958], "label": "Hf", "properties": {}, "species": [{"element": "Hf", "occu": 1.0}], "xyz": [1.330652639435181, 1.130832461107908, 4.037891203165671]}, {"abc": [0.42437501, 0.5, 0.5], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.0755687978775867, 2.5401597, 2.582433725]}, {"abc": [0.57562499, -0.0, 0.0], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.8153148521224134, 0.0, 0.0]}, {"abc": [0.51094555, 0.5, 0.0], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.4989752365352573, 2.5401597, 0.0]}, {"abc": [0.48905445, -0.0, 0.5], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.3919084134647424, 0.0, 2.582433725]}, {"abc": [0.89546538, 0.31318468, 0.66364878], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.379616986183037, 1.5910782055867918, 3.4276579820542112]}, {"abc": [0.10453462, 0.81318468, 0.83635122], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.511266663816963, 4.131237905586792, 4.319643192945788]}, {"abc": [0.89546538, 0.68681532, 0.33635122], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.379616986183037, 3.4892411944132076, 1.737209467945789]}, {"abc": [0.10453462, 0.18681532, 0.16364878], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.511266663816963, 0.949081494413208, 0.845224257054211]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Orthorhombic", "hall": "P 2 2ab", "number": 18, "point_group": "222", "symbol": "P2_12_12", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_HfO2\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   10.99487724\n_cell_length_b   10.86933980\n_cell_length_c   11.13548015\n_cell_angle_alpha   92.29869497\n_cell_angle_beta   90.80401809\n_cell_angle_gamma   93.76473825\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   HfO2\n_chemical_formula_sum   'Hf34 O68'\n_cell_volume   1326.64282961\n_cell_formula_units_Z   34\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  Hf  Hf0  1  0.64909227  0.50495241  0.01081502  1.0\n  Hf  Hf1  1  0.39760746  0.39881175  0.04428893  1.0\n  Hf  Hf2  1  0.64252639  0.74276625  0.48964949  1.0\n  Hf  Hf3  1  0.15829817  0.53218912  0.40652434  1.0\n  Hf  Hf4  1  0.54861306  0.01726244  0.15091291  1.0\n  Hf  Hf5  1  0.65908666  0.68509202  0.75545398  1.0\n  Hf  Hf6  1  0.50022934  0.95948070  0.65869269  1.0\n  Hf  Hf7  1  0.40963626  0.69859164  0.90597408  1.0\n  Hf  Hf8  1  0.90698895  0.48967334  0.87432000  1.0\n  Hf  Hf9  1  0.13667759  0.32832386  0.62594578  1.0\n  Hf  Hf10  1  0.01306784  0.02913448  0.11474761  1.0\n  Hf  Hf11  1  0.07182364  0.80898427  0.31128402  1.0\n  Hf  Hf12  1  0.86133654  0.56157939  0.28677666  1.0\n  Hf  Hf13  1  0.41658088  0.22011424  0.60556401  1.0\n  Hf  Hf14  1  0.98630805  0.28564030  0.28859426  1.0\n  Hf  Hf15  1  0.26690712  0.21558188  0.29518555  1.0\n  Hf  Hf16  1  0.28540793  0.91521036  0.13463926  1.0\n  Hf  Hf17  1  0.69385218  0.44308214  0.54326815  1.0\n  Hf  Hf18  1  0.11895393  0.63463586  0.07144977  1.0\n  Hf  Hf19  1  0.37561617  0.75332720  0.35466576  1.0\n  Hf  Hf20  1  0.66071454  0.77153934  0.21730508  1.0\n  Hf  Hf21  1  0.61787792  0.22977256  0.81667538  1.0\n  Hf  Hf22  1  0.54598335  0.33473218  0.31549832  1.0\n  Hf  Hf23  1  0.20269629  0.98659461  0.63993644  1.0\n  Hf  Hf24  1  0.97809980  0.84442466  0.84334492  1.0\n  Hf  Hf25  1  0.72071598  0.94099518  0.90908835  1.0\n  Hf  Hf26  1  0.69531766  0.09639437  0.42409342  1.0\n  Hf  Hf27  1  0.38690259  0.56378588  0.64472560  1.0\n  Hf  Hf28  1  0.95122961  0.61787584  0.59163719  1.0\n  Hf  Hf29  1  0.96683774  0.04387191  0.45092540  1.0\n  Hf  Hf30  1  0.74699490  0.25709451  0.11447844  1.0\n  Hf  Hf31  1  0.12217165  0.32383616  0.99017043  1.0\n  Hf  Hf32  1  0.30030448  0.07205893  0.89279469  1.0\n  Hf  Hf33  1  0.94811913  0.16120756  0.78218241  1.0\n  O  O34  1  0.24547244  0.49086711  0.01873372  1.0\n  O  O35  1  0.37460216  0.35376272  0.21713582  1.0\n  O  O36  1  0.10545594  0.85024556  0.13298260  1.0\n  O  O37  1  0.37130404  0.08448650  0.22497939  1.0\n  O  O38  1  0.87440918  0.99505598  0.79308257  1.0\n  O  O39  1  0.58064384  0.33060063  0.66784874  1.0\n  O  O40  1  0.48212146  0.57867392  0.03370020  1.0\n  O  O41  1  0.87846798  0.48465579  0.69735528  1.0\n  O  O42  1  0.12457409  0.99141599  0.80973484  1.0\n  O  O43  1  0.03398543  0.67015307  0.43129344  1.0\n  O  O44  1  0.89700535  0.16785532  0.15804525  1.0\n  O  O45  1  0.44977720  0.84574851  0.19221979  1.0\n  O  O46  1  0.13621290  0.28040061  0.16623699  1.0\n  O  O47  1  0.64173914  0.94734433  0.30731546  1.0\n  O  O48  1  0.87096158  0.18787662  0.39816065  1.0\n  O  O49  1  0.30448835  0.66925612  0.75809772  1.0\n  O  O50  1  0.73165176  0.61193089  0.14633515  1.0\n  O  O51  1  0.62712387  0.03659963  0.79174146  1.0\n  O  O52  1  0.33998431  0.93190239  0.75808553  1.0\n  O  O53  1  0.18857718  0.04369475  0.04461862  1.0\n  O  O54  1  0.32185691  0.38801345  0.64235353  1.0\n  O  O55  1  0.10298799  0.50810352  0.58535847  1.0\n  O  O56  1  0.44294658  0.15455891  0.77693150  1.0\n  O  O57  1  0.09320557  0.92569254  0.50006246  1.0\n  O  O58  1  0.66039160  0.11536718  0.01262213  1.0\n  O  O59  1  0.79857884  0.24467545  0.78085094  1.0\n  O  O60  1  0.01565926  0.46467151  0.02535285  1.0\n  O  O61  1  0.80382116  0.97944672  0.49842410  1.0\n  O  O62  1  0.98230548  0.66994238  0.19454259  1.0\n  O  O63  1  0.23298547  0.17542212  0.67374346  1.0\n  O  O64  1  0.41452161  0.99787290  0.00711845  1.0\n  O  O65  1  0.79803200  0.78774282  0.84083872  1.0\n  O  O66  1  0.90441655  0.93337448  0.00669448  1.0\n  O  O67  1  0.82271308  0.37840360  0.23982585  1.0\n  O  O68  1  0.01288809  0.17128725  0.60548137  1.0\n  O  O69  1  0.85112899  0.49796825  0.45949490  1.0\n  O  O70  1  0.27188222  0.75063943  0.01715297  1.0\n  O  O71  1  0.09786830  0.12916214  0.32428292  1.0\n  O  O72  1  0.53601450  0.35546961  0.92611105  1.0\n  O  O73  1  0.16067170  0.33866339  0.42918869  1.0\n  O  O74  1  0.35530442  0.03663447  0.55583696  1.0\n  O  O75  1  0.21909664  0.64531789  0.26338307  1.0\n  O  O76  1  0.74365266  0.56772652  0.87231631  1.0\n  O  O77  1  0.00797951  0.66579774  0.92019243  1.0\n  O  O78  1 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10.809413727742898]}, {"abc": [0.66587009, 0.28399845, 0.45096266], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [7.175284343217937, 2.7408482467087993, 4.909738175814236]}, {"abc": [0.63094151, 0.8347035, 0.65163659], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [6.577049450696815, 8.689512111334762, 7.026152891680087]}, {"abc": [0.66289498, 0.88807145, 0.07812645], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [6.960544973752022, 9.38726510948216, 0.6273773376352806]}, {"abc": [0.25028754, 0.87968432, 0.31840478], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.4080058243893814, 9.39162724478105, 3.3343962241658702]}, {"abc": [0.56242762, 0.80250186, 0.87251646], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.81586270187521, 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{"cif": "# generated using pymatgen\ndata_HfO2\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   10.55164968\n_cell_length_b   11.36529556\n_cell_length_c   11.21030415\n_cell_angle_alpha   92.22726916\n_cell_angle_beta   89.00026455\n_cell_angle_gamma   89.63048801\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   HfO2\n_chemical_formula_sum   'Hf34 O68'\n_cell_volume   1343.11471972\n_cell_formula_units_Z   34\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  Hf  Hf0  1  0.66980127  0.52106919  0.83823310  1.0\n  Hf  Hf1  1  0.34163796  0.51718947  0.13954494  1.0\n  Hf  Hf2  1  0.64389322  0.82526311  0.46221045  1.0\n  Hf  Hf3  1  0.14675661  0.48983844  0.40191117  1.0\n  Hf  Hf4  1  0.52979361  0.03202280  0.04704339  1.0\n  Hf  Hf5  1  0.61138114  0.58331252  0.58009402  1.0\n  Hf  Hf6  1  0.64646446  0.88385585  0.76704126  1.0\n  Hf  Hf7  1  0.34338998  0.75702076  0.95508872  1.0\n  Hf  Hf8  1  0.96318171  0.27907711  0.92584523  1.0\n  Hf  Hf9  1  0.97581092  0.47614173  0.70611217  1.0\n  Hf  Hf10  1  0.78405399  0.90979952  0.23571747  1.0\n  Hf  Hf11  1  0.12327111  0.84833838  0.45336641  1.0\n  Hf  Hf12  1  0.86664083  0.54050509  0.13925180  1.0\n  Hf  Hf13  1  0.38087606  0.29873226  0.57328929  1.0\n  Hf  Hf14  1  0.05486498  0.16281194  0.44350373  1.0\n  Hf  Hf15  1  0.33953549  0.24706139  0.21036087  1.0\n  Hf  Hf16  1  0.17438096  0.06635489  0.00242627  1.0\n  Hf  Hf17  1  0.72454207  0.33290122  0.51947386  1.0\n  Hf  Hf18  1  0.10617671  0.79078251  0.15492472  1.0\n  Hf  Hf19  1  0.38273546  0.73415824  0.35529339  1.0\n  Hf  Hf20  1  0.60052381  0.71523416  0.10476599  1.0\n  Hf  Hf21  1  0.68503214  0.23404186  0.83213581  1.0\n  Hf  Hf22  1  0.60859566  0.49448328  0.29992470  1.0\n  Hf  Hf23  1  0.37370653  0.84638679  0.64385432  1.0\n  Hf  Hf24  1  0.85500227  0.72159722  0.92752948  1.0\n  Hf  Hf25  1  0.84904287  0.00018952  0.97827897  1.0\n  Hf  Hf26  1  0.55913212  0.12748086  0.37759989  1.0\n  Hf  Hf27  1  0.30389059  0.55677961  0.68951033  1.0\n  Hf  Hf28  1  0.90151206  0.65674323  0.43373651  1.0\n  Hf  Hf29  1  0.78847625  0.08620308  0.58998046  1.0\n  Hf  Hf30  1  0.72670390  0.23445587  0.17072780  1.0\n  Hf  Hf31  1  0.04394851  0.31281173  0.20774344  1.0\n  Hf  Hf32  1  0.39049469  0.27923809  0.86799308  1.0\n  Hf  Hf33  1  0.13828165  0.09980566  0.70491069  1.0\n  O  O34  1  0.23556054  0.66746235  0.07673168  1.0\n  O  O35  1  0.45537597  0.40221108  0.23944598  1.0\n  O  O36  1  0.96340325  0.93667293  0.12311047  1.0\n  O  O37  1  0.33857219  0.09887736  0.08399510  1.0\n  O  O38  1  0.00829007  0.08697025  0.88889424  1.0\n  O  O39  1  0.46164549  0.92244325  0.78555058  1.0\n  O  O40  1  0.46334503  0.62178118  0.99104437  1.0\n  O  O41  1  0.77777887  0.25699758  0.67331351  1.0\n  O  O42  1  0.66396279  0.95936013  0.93632218  1.0\n  O  O43  1  0.00346971  0.52723358  0.53149240  1.0\n  O  O44  1  0.71658318  0.04553224  0.13325686  1.0\n  O  O45  1  0.47903150  0.62536655  0.21454226  1.0\n  O  O46  1  0.26754679  0.59516763  0.30914603  1.0\n  O  O47  1  0.47331784  0.85320231  0.04582163  1.0\n  O  O48  1  0.86816567  0.20837388  0.46750582  1.0\n  O  O49  1  0.31462243  0.72710198  0.77596140  1.0\n  O  O50  1  0.72975613  0.59144733  0.00680191  1.0\n  O  O51  1  0.72489200  0.06616712  0.76220690  1.0\n  O  O52  1  0.54847489  0.76367288  0.62836562  1.0\n  O  O53  1  0.34575269  0.35689596  0.03468567  1.0\n  O  O54  1  0.13152566  0.55558339  0.74922421  1.0\n  O  O55  1  0.06677804  0.33324039  0.39590661  1.0\n  O  O56  1  0.53188896  0.16574928  0.93567455  1.0\n  O  O57  1  0.19646838  0.20003540  0.57217325  1.0\n  O  O58  1  0.80532988  0.37653174  0.86835939  1.0\n  O  O59  1  0.53623025  0.40594930  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{"cif": "# generated using pymatgen\ndata_HfO2\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   10.91359136\n_cell_length_b   11.23709003\n_cell_length_c   10.85027468\n_cell_angle_alpha   87.59636824\n_cell_angle_beta   89.41380394\n_cell_angle_gamma   90.51919256\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   HfO2\n_chemical_formula_sum   'Hf34 O68'\n_cell_volume   1329.34492963\n_cell_formula_units_Z   34\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  Hf  Hf0  1  0.73319361  0.66894900  0.74505106  1.0\n  Hf  Hf1  1  0.39403395  0.41865266  0.45840185  1.0\n  Hf  Hf2  1  0.65120482  0.53853235  0.23270514  1.0\n  Hf  Hf3  1  0.95650750  0.54206283  0.35764696  1.0\n  Hf  Hf4  1  0.67645024  0.09584808  0.06248267  1.0\n  Hf  Hf5  1  0.41369842  0.72676319  0.55517658  1.0\n  Hf  Hf6  1  0.39637226  0.00000737  0.54357221  1.0\n  Hf  Hf7  1  0.44592427  0.16802908  0.88496597  1.0\n  Hf  Hf8  1  0.16096663  0.38785246  0.95367763  1.0\n  Hf  Hf9  1  0.19977601  0.24646200  0.67853114  1.0\n  Hf  Hf10  1  0.91896760  0.92334246  0.13139227  1.0\n  Hf  Hf11  1  0.09502456  0.85041283  0.44301528  1.0\n  Hf  Hf12  1  0.92626067  0.58503909  0.02124114  1.0\n  Hf  Hf13  1  0.67993212  0.42573803  0.51897376  1.0\n  Hf  Hf14  1  0.91527609  0.25357758  0.44758302  1.0\n  Hf  Hf15  1  0.19169569  0.18455582  0.38400238  1.0\n  Hf  Hf16  1  0.27289142  0.96543548  0.21785111  1.0\n  Hf  Hf17  1  0.92716083  0.45365554  0.70894363  1.0\n  Hf  Hf18  1  0.15218286  0.71949156  0.12622930  1.0\n  Hf  Hf19  1  0.17042075  0.57675643  0.55564688  1.0\n  Hf  Hf20  1  0.44334684  0.62763183  0.04744047  1.0\n  Hf  Hf21  1  0.68144384  0.37062614  0.94568444  1.0\n  Hf  Hf22  1  0.63203385  0.17957923  0.37837207  1.0\n  Hf  Hf23  1  0.19523961  0.68203230  0.82053470  1.0\n  Hf  Hf24  1  0.90878280  0.90725075  0.74665890  1.0\n  Hf  Hf25  1  0.55891032  0.88845779  0.81560341  1.0\n  Hf  Hf26  1  0.58869135  0.86913434  0.24350999  1.0\n  Hf  Hf27  1  0.47313679  0.51353253  0.77513990  1.0\n  Hf  Hf28  1  0.80323337  0.91626026  0.48812829  1.0\n  Hf  Hf29  1  0.68339617  0.13944723  0.68717959  1.0\n  Hf  Hf30  1  0.94081940  0.26472569  0.14583132  1.0\n  Hf  Hf31  1  0.39909685  0.29815921  0.17900237  1.0\n  Hf  Hf32  1  0.15600690  0.95897208  0.91131016  1.0\n  Hf  Hf33  1  0.96297793  0.17587501  0.85793496  1.0\n  O  O34  1  0.34523833  0.54329142  0.91306339  1.0\n  O  O35  1  0.74424250  0.32823956  0.37269107  1.0\n  O  O36  1  0.30415610  0.63457583  0.15496033  1.0\n  O  O37  1  0.54622887  0.05611896  0.47775525  1.0\n  O  O38  1  0.50280340  0.08383361  0.72859415  1.0\n  O  O39  1  0.77372399  0.53189480  0.63140520  1.0\n  O  O40  1  0.50626044  0.44163249  0.61058516  1.0\n  O  O41  1  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{"cif": "# generated using pymatgen\ndata_HfO2\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   10.59779028\n_cell_length_b   11.80364839\n_cell_length_c   10.69610259\n_cell_angle_alpha   90.13845041\n_cell_angle_beta   95.49375445\n_cell_angle_gamma   87.03197049\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   HfO2\n_chemical_formula_sum   'Hf34 O68'\n_cell_volume   1330.06632595\n_cell_formula_units_Z   34\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  Hf  Hf0  1  0.84821802  0.62115626  0.71670225  1.0\n  Hf  Hf1  1  0.33206707  0.57978183  0.33076922  1.0\n  Hf  Hf2  1  0.64542025  0.55066920  0.47016100  1.0\n  Hf  Hf3  1  0.76086522  0.57465231  0.19567082  1.0\n  Hf  Hf4  1  0.50922135  0.99612621  0.92400053  1.0\n  Hf  Hf5  1  0.38507164  0.74757490  0.59165196  1.0\n  Hf  Hf6  1  0.42031642  0.14870322  0.67171448  1.0\n  Hf  Hf7  1  0.43356484  0.32207709  0.88734654  1.0\n  Hf  Hf8  1  0.23808187  0.36392137  0.11363956  1.0\n  Hf  Hf9  1  0.16241451  0.07985407  0.50574372  1.0\n  Hf  Hf10  1  0.80251333  0.05657249  0.03956302  1.0\n  Hf  Hf11  1  0.03919923  0.65251764  0.41940779  1.0\n  Hf  Hf12  1  0.72640951  0.78651775  0.01390861  1.0\n  Hf  Hf13  1  0.68673128  0.40052286  0.71637361  1.0\n  Hf  Hf14  1  0.95016744  0.35057034  0.52138881  1.0\n  Hf  Hf15  1  0.46071489  0.28872571  0.44657394  1.0\n  Hf  Hf16  1  0.33598042  0.89951129  0.30604762  1.0\n  Hf  Hf17  1  0.04612399  0.44385460  0.87266165  1.0\n  Hf  Hf18  1  0.06021355  0.65981615  0.10947539  1.0\n  Hf  Hf19  1  0.26224475  0.47605746  0.60814760  1.0\n  Hf  Hf20  1  0.35565863  0.78805020  0.04381395  1.0\n  Hf  Hf21  1  0.65308270  0.33227274  0.18978001  1.0\n  Hf  Hf22  1  0.57255335  0.05708223  0.26342404  1.0\n  Hf  Hf23  1  0.15324389  0.69088657  0.80299858  1.0\n  Hf  Hf24  1  0.94235254  0.87019836  0.60852646  1.0\n  Hf  Hf25  1  0.65747891  0.85831552  0.71310313  1.0\n  Hf  Hf26  1  0.68892355  0.83413559  0.41545544  1.0\n  Hf  Hf27  1  0.52534183  0.61782498  0.84467097  1.0\n  Hf  Hf28  1  0.96987931  0.93079637  0.29443242  1.0\n  Hf  Hf29  1  0.71821657  0.13475445  0.68869563  1.0\n  Hf  Hf30  1  0.93959576  0.28206768  0.17326484  1.0\n  Hf  Hf31  1  0.19606549  0.09596453  0.14137395  1.0\n  Hf  Hf32  1  0.18223207  0.96172781  0.79738497  1.0\n  Hf  Hf33  1  0.00844416  0.18256141  0.83311633  1.0\n  O  O34  1  0.00883339  0.69187182  0.62000492  1.0\n  O  O35  1  0.82266052  0.50093480  0.56126642  1.0\n  O  O36  1  0.26121083  0.38050187  0.92837782  1.0\n  O  O37  1  0.53141331  0.89242139  0.30109024  1.0\n  O  O38  1  0.55684653  0.01845777  0.73868978  1.0\n  O  O39  1  0.64999090  0.57880757  0.68242550  1.0\n  O  O40  1  0.55237868  0.44860217  0.83943757  1.0\n  O  O41  1  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[0.20308700192198087, 0.8190630007183275, 7.419760202931016]}, {"abc": [0.87844588, 0.31773228, 0.34335478], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [9.211400353540682, 4.0045329817699855, 3.215272325530929]}, {"abc": [0.35583556, 0.73014046, 0.22478258], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.860787097534447, 8.719309849922258, 2.2078249507867973]}, {"abc": [0.16197662, 0.74290856, 0.99328581], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.4203898546556077, 8.815304409544025, 10.517011742644222]}, {"abc": [0.12722907, 0.26507422, 0.21777526], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.311360340252134, 3.1652073731272488, 2.257351188207646]}, {"abc": [0.50484151, 0.77755256, 0.75998252], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", 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{"cif": "# generated using pymatgen\ndata_HfO2\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   10.76117956\n_cell_length_b   11.38438867\n_cell_length_c   11.05429597\n_cell_angle_alpha   88.60548486\n_cell_angle_beta   86.84475185\n_cell_angle_gamma   88.66121343\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   HfO2\n_chemical_formula_sum   'Hf34 O68'\n_cell_volume   1351.47316842\n_cell_formula_units_Z   34\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  Hf  Hf0  1  0.53762887  0.58849915  0.78056436  1.0\n  Hf  Hf1  1  0.46133333  0.51063551  0.32717211  1.0\n  Hf  Hf2  1  0.78552470  0.48300040  0.36161485  1.0\n  Hf  Hf3  1  0.11341519  0.48134875  0.25097874  1.0\n  Hf  Hf4  1  0.71854445  0.09880351  0.00588177  1.0\n  Hf  Hf5  1  0.56473009  0.69925189  0.50705936  1.0\n  Hf  Hf6  1  0.52536690  0.01207138  0.55508580  1.0\n  Hf  Hf7  1  0.42201090  0.02857521  0.94929575  1.0\n  Hf  Hf8  1  0.02917319  0.54857865  0.88840512  1.0\n  Hf  Hf9  1  0.09740982  0.32079465  0.69635755  1.0\n  Hf  Hf10  1  0.97963714  0.00703143  0.17127042  1.0\n  Hf  Hf11  1  0.05753478  0.78742249  0.34142075  1.0\n  Hf  Hf12  1  0.83072430  0.78711884  0.05215368  1.0\n  Hf  Hf13  1  0.46504527  0.35218895  0.62646256  1.0\n  Hf  Hf14  1  0.96728032  0.20479789  0.42945052  1.0\n  Hf  Hf15  1  0.27974182  0.24335492  0.46506423  1.0\n  Hf  Hf16  1  0.30395256  0.96056640  0.26015580  1.0\n  Hf  Hf17  1  0.79659071  0.39429034  0.64784988  1.0\n  Hf  Hf18  1  0.12337794  0.74730746  0.06499159  1.0\n  Hf  Hf19  1  0.27638349  0.76297813  0.53968598  1.0\n  Hf  Hf20  1  0.49180754  0.72513271  0.06006902  1.0\n  Hf  Hf21  1  0.62153564  0.31800327  0.88289922  1.0\n  Hf  Hf22  1  0.65426561  0.21376207  0.27852285  1.0\n  Hf  Hf23  1  0.30169832  0.81821923  0.81487176  1.0\n  Hf  Hf24  1  0.99818067  0.82660609  0.78557935  1.0\n  Hf  Hf25  1  0.64518869  0.85969608  0.80713059  1.0\n  Hf  Hf26  1  0.62964208  0.91565136  0.24047153  1.0\n  Hf  Hf27  1  0.30000404  0.45061915  0.94953888  1.0\n  Hf  Hf28  1  0.95329284  0.62664242  0.56567208  1.0\n  Hf  Hf29  1  0.82485905  0.90161669  0.48904403  1.0\n  Hf  Hf30  1  0.88816347  0.32665683  0.08537200  1.0\n  Hf  Hf31  1  0.20531217  0.21491135  0.17875763  1.0\n  Hf  Hf32  1  0.08448108  0.07021913  0.90509642  1.0\n  Hf  Hf33  1  0.82342689  0.10070559  0.71040107  1.0\n  O  O34  1  0.16317294  0.54852385  0.03714210  1.0\n  O  O35  1  0.42192123  0.36080157  0.44609847  1.0\n  O  O36  1  0.32137049  0.79921540  0.00803520  1.0\n  O  O37  1  0.61118630  0.07258717  0.39691606  1.0\n  O  O38  1  0.69037244  0.97408657  0.63276106  1.0\n  O  O39  1  0.68955984  0.47272328  0.80147687  1.0\n  O  O40  1  0.41707248  0.58777578  0.93343867  1.0\n  O  O41  1  0.78502318  0.54685581  0.55067762  1.0\n  O  O42  1  0.31243418  0.31717493  0.06510651  1.0\n  O  O43  1  0.93657711  0.94149134  0.34638975  1.0\n  O  O44  1  0.15254747  0.31472154  0.34746948  1.0\n  O  O45  1  0.45610991  0.86143470  0.22568145  1.0\n  O  O46  1  0.28974837  0.48479893  0.27935485  1.0\n  O  O47  1  0.60275457  0.08605237  0.16590803  1.0\n  O  O48  1  0.05831235  0.11939129  0.29183404  1.0\n  O  O49  1  0.14479384  0.72641522  0.87482376  1.0\n  O  O50  1  0.60203457  0.70804352  0.90435363  1.0\n  O  O51  1  0.53157833  0.16408756  0.92165826  1.0\n  O  O52  1  0.25455043  0.99754334  0.86872648  1.0\n  O  O53  1  0.15173889  0.89809458  0.18822085  1.0\n  O  O54  1  0.17621799  0.45160686  0.81945166  1.0\n  O  O55  1  0.97896562  0.51524614  0.38569362  1.0\n  O  O56  1  0.63676276  0.28425120  0.67148102  1.0\n  O  O57  1  0.91650402  0.82843146  0.62332056  1.0\n  O  O58  1  0.76937501  0.21894142  0.84965193  1.0\n  O  O59  1  0.87445845  0.07838957  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