raw/materials_project/materials_project-part-119.jsonl

{"cif": "# generated using pymatgen\ndata_Cd3Se\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   6.73672927\n_cell_length_b   6.73672927\n_cell_length_c   6.73672927\n_cell_angle_alpha   144.72916672\n_cell_angle_beta   144.72916672\n_cell_angle_gamma   50.73831165\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Cd3Se\n_chemical_formula_sum   'Cd3 Se1'\n_cell_volume   101.42266274\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  Cd  Cd0  1  0.75000000  0.25000000  0.50000000  1.0\n  Cd  Cd1  1  0.25000000  0.75000000  0.50000000  1.0\n  Cd  Cd2  1  0.50000000  0.50000000  0.00000000  1.0\n  Se  Se3  1  0.00000000  0.00000000  0.00000000  1.0\n", "composition": {"Cd": 3.0, "Se": 1.0}, "description": "", "elements": ["Cd", "Se"], "formula": "Cd3Se", "identifiers": {"materials_project_id": "mp-1183665"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 6.814105625508101, "energy_above_hull": 0.277210118750002, "formation_energy_per_atom": -0.14159297808593596, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0026525, "volume": 101.42266273712016}, "record_id": "mp-1183665", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 6.736729267442622, "alpha": 144.72916672437108, "b": 6.736729267442622, "beta": 144.72916672437108, "c": 6.736729267442622, "gamma": 50.73831164588953, "matrix": [[-2.040953, 2.040953, 6.08708], [2.040953, -2.040953, 6.08708], [2.040953, 2.040953, -6.08708]], "pbc": [true, true, true], "volume": 101.42266273712016}, "properties": {}, "sites": [{"abc": [0.75, 0.25, 0.5], "label": "Cd", "properties": {"magmom": 0.0}, "species": [{"element": "Cd", "occu": 1.0}], "xyz": [0.0, 2.040953, 3.04354]}, {"abc": [0.25, 0.75, 0.5], "label": "Cd", "properties": {"magmom": 0.0}, "species": [{"element": "Cd", "occu": 1.0}], "xyz": [2.040953, 0.0, 3.04354]}, {"abc": [0.5, 0.5, 0.0], "label": "Cd", "properties": {"magmom": 0.0}, "species": [{"element": "Cd", "occu": 1.0}], "xyz": [0.0, 0.0, 6.08708]}, {"abc": [0.0, 0.0, 0.0], "label": "Se", "properties": {"magmom": -0.0}, "species": [{"element": "Se", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Tetragonal", "hall": "-I 4 2", "number": 139, "point_group": "4/mmm", "symbol": "I4/mmm", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_Cd3Se4\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   8.52338500\n_cell_length_b   13.58698161\n_cell_length_c   8.95310392\n_cell_angle_alpha   119.67189440\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   108.27993971\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Cd3Se4\n_chemical_formula_sum   'Cd12 Se16'\n_cell_volume   840.12903561\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  Cd  Cd0  1  0.17096400  0.46311800  0.32550400  1.0\n  Cd  Cd1  1  0.07464700  0.42584700  0.78022500  1.0\n  Cd  Cd2  1  0.35982100  0.76860900  0.29669000  1.0\n  Cd  Cd3  1  0.25619400  0.78577500  0.81224100  1.0\n  Cd  Cd4  1  0.53612800  0.10422200  0.28068200  1.0\n  Cd  Cd5  1  0.46342200  0.11694600  0.81622700  1.0\n  Cd  Cd6  1  0.62548800  0.46311800  0.32550400  1.0\n  Cd  Cd7  1  0.68453400  0.42584700  0.78022500  1.0\n  Cd  Cd8  1  0.90142800  0.10422200  0.28068200  1.0\n  Cd  Cd9  1  0.98685800  0.11694600  0.81622700  1.0\n  Cd  Cd10  1  0.74212000  0.76860900  0.29669000  1.0\n  Cd  Cd11  1  0.86291400  0.78577500  0.81224100  1.0\n  Se  Se12  1  0.12691200  0.22734400  0.15085700  1.0\n  Se  Se13  1  0.12247200  0.21387900  0.63027400  1.0\n  Se  Se14  1  0.09482200  0.55302100  0.13930200  1.0\n  Se  Se15  1  0.23401700  0.56121000  0.65937700  1.0\n  Se  Se16  1  0.11305600  0.89278000  0.67550600  1.0\n  Se  Se17  1  0.43376400  0.22734400  0.15085700  1.0\n  Se  Se18  1  0.42474000  0.21387900  0.63027400  1.0\n  Se  Se19  1  0.44614800  0.55896500  0.16601900  1.0\n  Se  Se20  1  0.32278600  0.88808200  0.15373200  1.0\n  Se  Se21  1  0.45834500  0.89148700  0.65041900  1.0\n  Se  Se22  1  0.77730200  0.22127100  0.15046700  1.0\n  Se  Se23  1  0.77506600  0.21679700  0.62388700  1.0\n  Se  Se24  1  0.79153200  0.55302100  0.13930200  1.0\n  Se  Se25  1  0.66052600  0.56121000  0.65937700  1.0\n  Se  Se26  1  0.89862900  0.88808200  0.15373200  1.0\n  Se  Se27  1  0.76647500  0.89148700  0.65041900  1.0\n", "composition": {"Cd": 12.0, "Se": 16.0}, "description": "", "elements": ["Cd", "Se"], "formula": "Cd3Se4", "identifiers": {"materials_project_id": "mp-1232349"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.45220000000000005, "density": 5.163269856832653, "energy_above_hull": 0.18089231642857273, "formation_energy_per_atom": -0.5700049531249987, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0008499, "volume": 840.1290356123558}, "record_id": "mp-1232349", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 8.523385, "alpha": 119.67189439987882, "b": 13.586981609772605, "beta": 90.0, "c": 8.953103919501103, "gamma": 108.27993970742605, "matrix": [[8.523385, 0.0, 0.0], [-4.261693, 12.624521, -2.658103], [0.0, -2.993365, 8.437881]], "pbc": [true, true, true], "volume": 840.1290356123558}, "properties": {}, "sites": [{"abc": [0.170964, 0.463118, 0.325504], "label": "Cd", "properties": {"magmom": -0.0}, "species": [{"element": "Cd", "occu": 1.0}], "xyz": [-0.516474745634, 4.872290635518, 1.5155486718700002]}, {"abc": [0.074647, 0.425847, 0.780225], "label": "Cd", "properties": {"magmom": -0.0}, "species": [{"element": "Cd", "occu": 1.0}], "xyz": [-1.178584058876, 3.040616187162, 5.451500514984001]}, {"abc": [0.359821, 0.768609, 0.29669], "label": "Cd", "properties": {"magmom": -0.0}, "species": [{"element": "Cd", "occu": 1.0}], "xyz": [-0.20868268095200015, 8.815218999438999, 0.4603930251630004]}, {"abc": [0.256194, 0.785775, 0.812241], "label": "Cd", "properties": {"magmom": -0.0}, "species": [{"element": "Cd", "occu": 1.0}], "xyz": [-1.1650917203850004, 7.488699207810001, 4.764922016496001]}, {"abc": [0.536128, 0.104222, 0.280682], "label": "Cd", "properties": {"magmom": -0.0}, "species": [{"element": "Cd", "occu": 1.0}], "xyz": [4.1254631854340005, 0.47556915273199996, 2.0913285039760003]}, {"abc": [0.463422, 0.116946, 0.816227], "label": "Cd", "properties": {"magmom": -0.0}, "species": [{"element": "Cd", "occu": 1.0}], "xyz": [3.451536173892, -0.966878100989, 6.5763717815490015]}, {"abc": [0.625488, 0.463118, 0.325504], "label": "Cd", "properties": {"magmom": -0.0}, "species": [{"element": "Cd", "occu": 1.0}], "xyz": [3.3576082981060003, 4.872290635518, 1.5155486718700002]}, {"abc": [0.684534, 0.425847, 0.780225], "label": "Cd", "properties": {"magmom": -0.0}, "species": [{"element": "Cd", "occu": 1.0}], "xyz": [4.019717648618999, 3.040616187162, 5.451500514984001]}, {"abc": [0.901428, 0.104222, 0.280682], "label": "Cd", "properties": {"magmom": -0.0}, "species": [{"element": "Cd", "occu": 1.0}], "xyz": [7.239055725934, 0.47556915273199996, 2.0913285039760003]}, {"abc": [0.986858, 0.116946, 0.816227], "label": "Cd", "properties": {"magmom": -0.0}, "species": [{"element": "Cd", "occu": 1.0}], "xyz": [7.912982724751999, -0.966878100989, 6.5763717815490015]}, {"abc": [0.74212, 0.768609, 0.29669], "label": "Cd", "properties": {"magmom": -0.0}, "species": [{"element": "Cd", "occu": 1.0}], "xyz": [3.0497988811629995, 8.815218999438999, 0.4603930251630004]}, {"abc": [0.862914, 0.785775, 0.812241], "label": "Cd", "properties": {"magmom": -0.0}, "species": [{"element": "Cd", "occu": 1.0}], "xyz": [4.006216426815, 7.488699207810001, 4.764922016496001]}, {"abc": [0.126912, 0.227344, 0.150857], "label": "Se", "properties": {"magmom": 0.0}, "species": [{"element": "Se", "occu": 1.0}], "xyz": [0.11284950372799984, 2.418539038419, 0.668609645585]}, {"abc": [0.122472, 0.213879, 0.630274], "label": "Se", "properties": {"magmom": 0.0}, "species": [{"element": "Se", "occu": 1.0}], "xyz": [0.13238937057299993, 0.8134797949490002, 4.7496645978570005]}, {"abc": [0.094822, 0.553021, 0.139302], "label": "Se", "properties": {"magmom": 0.0}, "species": [{"element": "Se", "occu": 1.0}], "xyz": [-1.548601312083, 6.564643496711, -0.2945730801009998]}, {"abc": [0.234017, 0.56121, 0.659377], "label": "Se", "properties": {"magmom": 0.0}, "species": [{"element": "Se", "occu": 1.0}], "xyz": [-0.3970877409850002, 5.111251396804999, 4.071990675507001]}, {"abc": [0.113056, 0.89278, 0.675506], "label": "Se", "properties": {"magmom": 0.0}, "species": [{"element": "Se", "occu": 1.0}], "xyz": [-2.8411344619800003, 9.248883840689999, 3.326738046446001]}, {"abc": [0.433764, 0.227344, 0.150857], "label": "Se", "properties": {"magmom": 0.0}, "species": [{"element": "Se", "occu": 1.0}], "xyz": [2.7282672377479993, 2.418539038419, 0.668609645585]}, {"abc": [0.42474, 0.213879, 0.630274], "label": "Se", "properties": {"magmom": 0.0}, "species": [{"element": "Se", "occu": 1.0}], "xyz": [2.7087359077529998, 0.8134797949490002, 4.7496645978570005]}, {"abc": [0.446148, 0.558965, 0.166019], "label": "Se", "properties": {"magmom": 0.0}, "species": [{"element": "Se", "occu": 1.0}], "xyz": [1.4205539432349994, 6.559709916830001, -0.08493797765599997]}, {"abc": [0.322786, 0.888082, 0.153732], "label": "Se", "properties": {"magmom": 0.0}, "species": [{"element": "Se", "occu": 1.0}], "xyz": [-1.0335034922160005, 10.751433870542, -1.0634411065540001]}, {"abc": [0.458345, 0.891487, 0.650419], "label": "Se", "properties": {"magmom": 0.0}, "species": [{"element": "Se", "occu": 1.0}], "xyz": [0.10740699033399936, 9.307654882792, 3.118493852978]}, {"abc": [0.777302, 0.221271, 0.150467], "label": "Se", "properties": {"magmom": 0.0}, "species": [{"element": "Se", "occu": 1.0}], "xyz": [5.682255135467, 2.343037734736, 0.6814615315140001]}, {"abc": [0.775066, 0.216797, 0.623887], "label": "Se", "properties": {"magmom": 0.0}, "species": [{"element": "Se", "occu": 1.0}], "xyz": [5.682263661088999, 0.869436769482, 4.688015507356]}, {"abc": [0.791532, 0.553021, 0.139302], "label": "Se", "properties": {"magmom": 0.0}, "species": [{"element": "Se", "occu": 1.0}], "xyz": [4.389726251267, 6.564643496711, -0.2945730801009998]}, {"abc": [0.660526, 0.56121, 0.659377], "label": "Se", "properties": {"magmom": 0.0}, "species": [{"element": "Se", "occu": 1.0}], "xyz": [3.238212671979999, 5.111251396804999, 4.071990675507001]}, {"abc": [0.898629, 0.888082, 0.153732], "label": "Se", "properties": {"magmom": 0.0}, "species": [{"element": "Se", "occu": 1.0}], "xyz": [3.874628096338999, 10.751433870542, -1.0634411065540001]}, {"abc": [0.766475, 0.891487, 0.650419], "label": "Se", "properties": {"magmom": 0.0}, "species": [{"element": "Se", "occu": 1.0}], "xyz": [2.7337176103839997, 9.307654882792, 3.118493852978]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Monoclinic", "hall": "C -2y", "number": 8, "point_group": "m", "symbol": "Cm", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_Cd3Se4\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   9.84356500\n_cell_length_b   12.66816952\n_cell_length_c   10.72257400\n_cell_angle_alpha   114.97917085\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   112.86217463\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Cd3Se4\n_chemical_formula_sum   'Cd12 Se16'\n_cell_volume   1095.06138963\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  Cd  Cd0  1  0.19706400  0.44338500  0.22325200  1.0\n  Cd  Cd1  1  0.04316200  0.39195600  0.71190100  1.0\n  Cd  Cd2  1  0.30931400  0.70799600  0.16118600  1.0\n  Cd  Cd3  1  0.24679600  0.79113600  0.78827300  1.0\n  Cd  Cd4  1  0.50968900  0.06630900  0.20521800  1.0\n  Cd  Cd5  1  0.51589600  0.11208700  0.76255700  1.0\n  Cd  Cd6  1  0.57965500  0.44338500  0.22325200  1.0\n  Cd  Cd7  1  0.68212800  0.39195600  0.71190100  1.0\n  Cd  Cd8  1  0.88995400  0.06630900  0.20521800  1.0\n  Cd  Cd9  1  0.92952500  0.11208700  0.76255700  1.0\n  Cd  Cd10  1  0.73201500  0.70799600  0.16118600  1.0\n  Cd  Cd11  1  0.87767300  0.79113600  0.78827300  1.0\n  Se  Se12  1  0.14373300  0.20358200  0.13075800  1.0\n  Se  Se13  1  0.18514500  0.31113800  0.82749300  1.0\n  Se  Se14  1  0.11604400  0.62861900  0.29910600  1.0\n  Se  Se15  1  0.06001100  0.53948200  0.59672800  1.0\n  Se  Se16  1  0.14302100  0.95270800  0.80154300  1.0\n  Se  Se17  1  0.39318200  0.20358200  0.13075800  1.0\n  Se  Se18  1  0.45932700  0.31113800  0.82749300  1.0\n  Se  Se19  1  0.48158400  0.62983700  0.27363100  1.0\n  Se  Se20  1  0.40336100  0.82710600  0.01628000  1.0\n  Se  Se21  1  0.48029100  0.87693400  0.64359900  1.0\n  Se  Se22  1  0.77047000  0.20760700  0.36443300  1.0\n  Se  Se23  1  0.81630500  0.29927600  0.83463700  1.0\n  Se  Se24  1  0.84590800  0.62861900  0.29910600  1.0\n  Se  Se25  1  0.81280400  0.53948200  0.59672800  1.0\n  Se  Se26  1  0.75707700  0.82710600  0.01628000  1.0\n  Se  Se27  1  0.72997600  0.87693400  0.64359900  1.0\n", "composition": {"Cd": 12.0, "Se": 16.0}, "description": "", "elements": ["Cd", "Se"], "formula": "Cd3Se4", "identifiers": {"materials_project_id": "mp-1237095"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 3.9612509093024904, "energy_above_hull": 0.29983497071428644, "formation_energy_per_atom": -0.45106229883928506, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0005162, "volume": 1095.0613896333518}, "record_id": "mp-1237095", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 9.843565, "alpha": 114.97917085137937, "b": 12.668169522659932, "beta": 90.0, "c": 10.722574004986349, "gamma": 112.86217463041893, "matrix": [[9.843565, 0.0, 0.0], [-4.921783, 11.40312, -2.495481], [0.0, -2.763053, 10.36046]], "pbc": [true, true, true], "volume": 1095.061389633352}, "properties": {}, "sites": [{"abc": [0.197064, 0.443385, 0.223252], "label": "Cd", "properties": {"magmom": -0.0}, "species": [{"element": "Cd", "occu": 1.0}], "xyz": [-0.24243246229499982, 4.439115252843999, 1.206534572735]}, {"abc": [0.043162, 0.391956, 0.711901], "label": "Cd", "properties": {"magmom": -0.0}, "species": [{"element": "Cd", "occu": 1.0}], "xyz": [-1.5042544250179999, 2.5025011089670004, 6.397503083624]}, {"abc": [0.309314, 0.707996, 0.161186], "label": "Cd", "properties": {"magmom": -0.0}, "species": [{"element": "Cd", "occu": 1.0}], "xyz": [-0.43985021245799993, 7.6279978866619995, -0.09682946051599983]}, {"abc": [0.246796, 0.791136, 0.788273], "label": "Cd", "properties": {"magmom": -0.0}, "species": [{"element": "Cd", "occu": 1.0}], "xyz": [-1.4644472477479997, 6.843378666850998, 6.192606029164001]}, {"abc": [0.509689, 0.066309, 0.205218], "label": "Cd", "properties": {"magmom": 0.0}, "species": [{"element": "Cd", "occu": 1.0}], "xyz": [4.690798292337999, 0.18910127352599992, 1.9606800306510004]}, {"abc": [0.515896, 0.112087, 0.762557], "label": "Cd", "properties": {"magmom": -0.0}, "species": [{"element": "Cd", "occu": 1.0}], "xyz": [4.526587918119, -0.8288438950810002, 7.620730317373001]}, {"abc": [0.579655, 0.443385, 0.223252], "label": "Cd", "properties": {"magmom": -0.0}, "species": [{"element": "Cd", "occu": 1.0}], "xyz": [3.5236269146200003, 4.439115252843999, 1.206534572735]}, {"abc": [0.682128, 0.391956, 0.711901], "label": "Cd", "properties": {"magmom": -0.0}, "species": [{"element": "Cd", "occu": 1.0}], "xyz": [4.785448928772, 2.5025011089670004, 6.397503083624]}, {"abc": [0.889954, 0.066309, 0.205218], "label": "Cd", "properties": {"magmom": 0.0}, "species": [{"element": "Cd", "occu": 1.0}], "xyz": [8.433961537062999, 0.18910127352599992, 1.9606800306510004]}, {"abc": [0.929525, 0.112087, 0.762557], "label": "Cd", "properties": {"magmom": -0.0}, "species": [{"element": "Cd", "occu": 1.0}], "xyz": [8.598171865504002, -0.8288438950810002, 7.620730317373001]}, {"abc": [0.732015, 0.707996, 0.161186], "label": "Cd", "properties": {"magmom": -0.0}, "species": [{"element": "Cd", "occu": 1.0}], "xyz": [3.721034556607, 7.6279978866619995, -0.09682946051599983]}, {"abc": [0.877673, 0.791136, 0.788273], "label": "Cd", "properties": {"magmom": -0.0}, "species": [{"element": "Cd", "occu": 1.0}], "xyz": [4.7456315087570005, 6.843378666850998, 6.192606029164001]}, {"abc": [0.143733, 0.203582, 0.130758], "label": "Se", "properties": {"magmom": 0.0}, "species": [{"element": "Se", "occu": 1.0}], "xyz": [0.41285870143900016, 1.9601786916659998, 0.8466780157380002]}, {"abc": [0.185145, 0.311138, 0.827493], "label": "Se", "properties": {"magmom": 0.0}, "species": [{"element": "Se", "occu": 1.0}], "xyz": [0.2911331228709999, 1.2615369344309997, 7.796769159402001]}, {"abc": [0.116044, 0.628619, 0.299106], "label": "Se", "properties": {"magmom": 0.0}, "species": [{"element": "Se", "occu": 1.0}], "xyz": [-1.9516396508170002, 6.341772160662, 1.530168978021]}, {"abc": [0.060011, 0.539482, 0.596728], "label": "Se", "properties": {"magmom": 0.0}, "species": [{"element": "Se", "occu": 1.0}], "xyz": [-2.0644911571909996, 4.502986893256, 4.836109494038]}, {"abc": [0.143021, 0.952708, 0.801543], "label": "Se", "properties": {"magmom": 0.0}, "species": [{"element": "Se", "occu": 1.0}], "xyz": [-3.2811855284989995, 8.649137858181, 5.926889477232]}, {"abc": [0.393182, 0.203582, 0.130758], "label": "Se", "properties": {"magmom": 0.0}, "species": [{"element": "Se", "occu": 1.0}], "xyz": [2.868326147124, 1.9601786916659998, 0.8466780157380002]}, {"abc": [0.459327, 0.311138, 0.827493], "label": "Se", "properties": {"magmom": 0.0}, "species": [{"element": "Se", "occu": 1.0}], "xyz": [2.9900614617009995, 1.2615369344309997, 7.796769159402001]}, {"abc": [0.481584, 0.629837, 0.273631], "label": "Se", "properties": {"magmom": -0.0}, "species": [{"element": "Se", "occu": 1.0}], "xyz": [1.6405823675890008, 6.426049935996999, 1.2631967636630004]}, {"abc": [0.403361, 0.827106, 0.01628], "label": "Se", "properties": {"magmom": -0.0}, "species": [{"element": "Se", "occu": 1.0}], "xyz": [-0.10032602803299984, 9.38660646788, -1.8953590191860001]}, {"abc": [0.480291, 0.876934, 0.643599], "label": "Se", "properties": {"magmom": 0.0}, "species": [{"element": "Se", "occu": 1.0}], "xyz": [0.4116968240930001, 8.221485486333, 4.479609560286001]}, {"abc": [0.77047, 0.207607, 0.364433], "label": "Se", "properties": {"magmom": -0.0}, "species": [{"element": "Se", "occu": 1.0}], "xyz": [6.562374922268999, 1.360419839891, 3.2576141952129998]}, {"abc": [0.816305, 0.299276, 0.834637], "label": "Se", "properties": {"magmom": 0.0}, "species": [{"element": "Se", "occu": 1.0}], "xyz": [6.562379798217, 1.1065338743589996, 7.900385681264]}, {"abc": [0.845908, 0.628619, 0.299106], "label": "Se", "properties": {"magmom": 0.0}, "species": [{"element": "Se", "occu": 1.0}], "xyz": [5.232824074343, 6.341772160662, 1.530168978021]}, {"abc": [0.812804, 0.539482, 0.596728], "label": "Se", "properties": {"magmom": 0.0}, "species": [{"element": "Se", "occu": 1.0}], "xyz": [5.345675669854, 4.502986893256, 4.836109494038]}, {"abc": [0.757077, 0.827106, 0.01628], "label": "Se", "properties": {"magmom": -0.0}, "species": [{"element": "Se", "occu": 1.0}], "xyz": [3.381500409507, 9.38660646788, -1.8953590191860001]}, {"abc": [0.729976, 0.876934, 0.643599], "label": "Se", "properties": {"magmom": 0.0}, "species": [{"element": "Se", "occu": 1.0}], "xyz": [2.869487351118, 8.221485486333, 4.479609560286001]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Monoclinic", "hall": "C -2y", "number": 8, "point_group": "m", "symbol": "Cm", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_Cd3Se4\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   9.23447925\n_cell_length_b   12.78805915\n_cell_length_c   10.21784818\n_cell_angle_alpha   119.04359727\n_cell_angle_beta   89.99999977\n_cell_angle_gamma   111.16522910\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Cd3Se4\n_chemical_formula_sum   'Cd12 Se16'\n_cell_volume   960.73633351\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  Cd  Cd0  1  0.09073076  0.43171308  0.09880238  1.0\n  Cd  Cd1  1  0.00497347  0.34121004  0.65949327  1.0\n  Cd  Cd2  1  0.34570582  0.73867112  0.17480772  1.0\n  Cd  Cd3  1  0.25924475  0.77683832  0.78040701  1.0\n  Cd  Cd4  1  0.54802334  0.10077827  0.21603138  1.0\n  Cd  Cd5  1  0.41924717  0.08916519  0.85684061  1.0\n  Cd  Cd6  1  0.67431631  0.43171308  0.09880238  1.0\n  Cd  Cd7  1  0.66957058  0.34121004  0.65949327  1.0\n  Cd  Cd8  1  0.88608894  0.10077827  0.21603138  1.0\n  Cd  Cd9  1  0.00325202  0.08916519  0.85684061  1.0\n  Cd  Cd10  1  0.72629830  0.73867112  0.17480772  1.0\n  Cd  Cd11  1  0.85092657  0.77683832  0.78040701  1.0\n  Se  Se12  1  0.09395851  0.25160857  0.15111010  1.0\n  Se  Se13  1  0.18202026  0.29379591  0.80816455  1.0\n  Se  Se14  1  0.12674594  0.66252542  0.32259624  1.0\n  Se  Se15  1  0.05646366  0.52001109  0.58466613  1.0\n  Se  Se16  1  0.11829087  0.90324773  0.70851151  1.0\n  Se  Se17  1  0.49098306  0.25160857  0.15111010  1.0\n  Se  Se18  1  0.44510966  0.29379591  0.80816455  1.0\n  Se  Se19  1  0.46932013  0.60530926  0.21532446  1.0\n  Se  Se20  1  0.30674798  0.87402086  0.07595217  1.0\n  Se  Se21  1  0.48009345  0.88608846  0.65844663  1.0\n  Se  Se22  1  0.73004065  0.12674831  0.43853621  1.0\n  Se  Se23  1  0.82703201  0.32073002  0.86993741  1.0\n  Se  Se24  1  0.86911248  0.66252542  0.32259624  1.0\n  Se  Se25  1  0.79688043  0.52001109  0.58466613  1.0\n  Se  Se26  1  0.90060488  0.87402086  0.07595217  1.0\n  Se  Se27  1  0.73932801  0.88608846  0.65844663  1.0\n", "composition": {"Cd": 12.0, "Se": 16.0}, "description": "", "elements": ["Cd", "Se"], "formula": "Cd3Se4", "identifiers": {"materials_project_id": "mp-2901401"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.8668, "density": 4.515091991536748, "energy_above_hull": 0.28621027763392703, "formation_energy_per_atom": -0.3569604226785706, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0, "volume": 960.7363335139389}, "record_id": "mp-2901401", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 9.23447925, "alpha": 119.04359726994795, "b": 12.788059152697553, "beta": 89.99999976987758, "c": 10.2178481808455, "gamma": 111.16522909907802, "matrix": [[9.23447925, 0.0, 2e-08], [-4.6172401, 11.6052249, -2.74486899], [2e-08, -3.16850214, 9.71416572]], "pbc": [true, true, true], "volume": 960.7363335139389}, "properties": {}, "sites": [{"abc": [0.09073076, 0.43171308, 0.09880238], "label": "Cd", "properties": {"magmom": -0.0}, "species": [{"element": "Cd", "occu": 1.0}], "xyz": [-1.1554716221377306, 4.6970718332046, -0.22521315120436047]}, {"abc": [0.00497347, 0.34121004, 0.65949327], "label": "Cd", "properties": {"magmom": -0.0}, "species": [{"element": "Cd", "occu": 1.0}], "xyz": [-1.529521260505241, 1.870213415027398, 5.469850058231515]}, {"abc": [0.34570582, 0.73867112, 0.17480772], "label": "Cd", "properties": {"magmom": -0.0}, "species": [{"element": "Cd", "occu": 1.0}], "xyz": [-0.21820869108552285, 8.018565839826367, -0.32944428296709405]}, {"abc": [0.25924475, 0.77683832, 0.78040701], "label": "Cd", "properties": {"magmom": 0.0}, "species": [{"element": "Cd", "occu": 1.0}], "xyz": [-1.192858762166054, 6.542662133282166, 5.448683614562896]}, {"abc": [0.54802334, 0.10077827, 0.21603138], "label": "Cd", "properties": {"magmom": -0.0}, "species": [{"element": "Cd", "occu": 1.0}], "xyz": [4.595392696613695, 0.4850585985457697, 1.821941488811913]}, {"abc": [0.41924717, 0.08916519, 0.85684061], "label": "Cd", "properties": {"magmom": -0.0}, "species": [{"element": "Cd", "occu": 1.0}], "xyz": [3.459832218330916, -1.6801192232226745, 8.078744924532375]}, {"abc": [0.67431631, 0.43171308, 0.09880238], "label": "Cd", "properties": {"magmom": -0.0}, "species": [{"element": "Cd", "occu": 1.0}], "xyz": [4.233637029937107, 4.6970718332046, -0.22521313953264932]}, {"abc": [0.66957058, 0.34121004, 0.65949327], "label": "Cd", "properties": {"magmom": -0.0}, "species": [{"element": "Cd", "occu": 1.0}], "xyz": [4.607686961399726, 1.870213415027398, 5.469850071523457]}, {"abc": [0.88608894, 0.10077827, 0.21603138], "label": "Cd", "properties": {"magmom": -0.0}, "species": [{"element": "Cd", "occu": 1.0}], "xyz": [7.717252464952496, 0.4850585985457697, 1.821941495573225]}, {"abc": [0.00325202, 0.08916519, 0.85684061], "label": "Cd", "properties": {"magmom": -0.0}, "species": [{"element": "Cd", "occu": 1.0}], "xyz": [-0.38166636244472185, -1.6801192232226745, 8.078744916212472]}, {"abc": [0.7262983, 0.73867112, 0.17480772], "label": "Cd", "properties": {"magmom": -0.0}, "species": [{"element": "Cd", "occu": 1.0}], "xyz": [3.2963646681805168, 8.018565839826367, -0.32944427535524423]}, {"abc": [0.85092657, 0.77683832, 0.78040701], "label": "Cd", "properties": {"magmom": 0.0}, "species": [{"element": "Cd", "occu": 1.0}], "xyz": [4.271014727226181, 6.542662133282166, 5.448683626396532]}, {"abc": [0.09395851, 0.25160857, 0.1511101], "label": "Se", "properties": {"magmom": 0.0}, "species": [{"element": "Se", "occu": 1.0}], "xyz": [-0.29407926492953756, 2.4411813663917785, 0.7772759938336979]}, {"abc": [0.18202026, 0.29379591, 0.80816455], "label": "Se", "properties": {"magmom": 0.0}, "species": [{"element": "Se", "occu": 1.0}], "xyz": [0.32433607334490483, 0.8488965041030219, 7.044213088621801]}, {"abc": [0.12674594, 0.66252542, 0.32259624], "label": "Se", "properties": {"magmom": -0.0}, "species": [{"element": "Se", "occu": 1.0}], "xyz": [-1.8886061770896725, 6.666609624271005, 1.3152078580990856]}, {"abc": [0.05646366, 0.52001109, 0.58466613], "label": "Se", "properties": {"magmom": 0.0}, "species": [{"element": "Se", "occu": 1.0}], "xyz": [-1.8796035488503315, 4.1823297658536225, 4.252181363423238]}, {"abc": [0.11829087, 0.90324773, 0.70851151], "label": "Se", "properties": {"magmom": -0.0}, "species": [{"element": "Se", "occu": 1.0}], "xyz": [-3.0781570405402956, 8.237472811414845, 4.403301540668362]}, {"abc": [0.49098306, 0.25160857, 0.1511101], "label": "Se", "properties": {"magmom": 0.0}, "species": [{"element": "Se", "occu": 1.0}], "xyz": [3.3722357037860498, 2.4411813663917785, 0.777276001774189]}, {"abc": [0.44510966, 0.29379591, 0.80816455], "label": "Se", "properties": {"magmom": 0.0}, "species": [{"element": "Se", "occu": 1.0}], "xyz": [2.7538296785398555, 0.8488965041030219, 7.044213093883589]}, {"abc": [0.46932013, 0.60530926, 0.21532446], "label": "Se", "properties": {"magmom": -0.0}, "species": [{"element": "Se", "occu": 1.0}], "xyz": [1.5390688182254657, 6.342494084048228, 0.43020288026206654]}, {"abc": [0.30674798, 0.87402086, 0.07595217], "label": "Se", "properties": {"magmom": -0.0}, "species": [{"element": "Se", "occu": 1.0}], "xyz": [-1.2029063052200277, 9.90255403440877, -1.6612607829185593]}, {"abc": [0.48009345, 0.88608846, 0.65844663], "label": "Se", "properties": {"magmom": 0.0}, "species": [{"element": "Se", "occu": 1.0}], "xyz": [0.3421298455955988, 8.196966303363865, 3.9640629549465385]}, {"abc": [0.73004065, 0.12674831, 0.43853621], "label": "Se", "properties": {"magmom": -0.0}, "species": [{"element": "Se", "occu": 1.0}], "xyz": [6.156317863313006, 0.08143972339242955, 3.912105927107627]}, {"abc": [0.82703201, 0.32073002, 0.86993741], "label": "Se", "properties": {"magmom": -0.0}, "species": [{"element": "Se", "occu": 1.0}], "xyz": [6.156322443211739, 0.9657454690304403, 7.570354297248147]}, {"abc": [0.86911248, 0.66252542, 0.32259624], "label": "Se", "properties": {"magmom": -0.0}, "species": [{"element": "Se", "occu": 1.0}], "xyz": [4.966762232434622, 6.666609624271005, 1.3152078729464165]}, {"abc": [0.79688043, 0.52001109, 0.58466613], "label": "Se", "properties": {"magmom": 0.0}, "species": [{"element": "Se", "occu": 1.0}], "xyz": [4.95775975006669, 4.1823297658536225, 4.252181378231573]}, {"abc": [0.90060488, 0.87402086, 0.07595217], "label": "Se", "properties": {"magmom": -0.0}, "species": [{"element": "Se", "occu": 1.0}], "xyz": [4.2810529152992975, 9.90255403440877, -1.6612607710414213]}, {"abc": [0.73932801, 0.88608846, 0.65844663], "label": "Se", "properties": {"magmom": 0.0}, "species": [{"element": "Se", "occu": 1.0}], "xyz": [2.7360260107984793, 8.196966303363865, 3.96406296013123]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Monoclinic", "hall": "C -2y", "number": 8, "point_group": "m", "symbol": "Cm", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_CdSe\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   4.06439038\n_cell_length_b   4.06439038\n_cell_length_c   4.06439038\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   CdSe\n_chemical_formula_sum   'Cd1 Se1'\n_cell_volume   47.47568579\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  Cd  Cd0  1  0.00000000  0.00000000  0.00000000  1.0\n  Se  Se1  1  0.50000000  0.50000000  0.50000000  1.0\n", "composition": {"Cd": 1.0, "Se": 1.0}, "description": "", "elements": ["Cd", "Se"], "formula": "CdSe", "identifiers": {"materials_project_id": "mp-1055"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 6.693510938760535, "energy_above_hull": 0.14582500750000182, "formation_energy_per_atom": -0.6917811861718741, "is_stable": false, "ordering": "NM", "theoretical": false, "total_magnetization": 8.6e-06, "volume": 47.475685789666265}, "record_id": "mp-1055", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.064390381290655, "alpha": 59.99999999999999, "b": 4.064390381290655, "beta": 59.99999999999999, "c": 4.064390381290655, "gamma": 59.99999999999999, "matrix": [[-2.873958, -2.873958, 0.0], [-2.873958, 0.0, -2.873958], [0.0, -2.873958, -2.873958]], "pbc": [true, true, true], "volume": 47.475685789666265}, "properties": {}, "sites": [{"abc": [0.0, 0.0, 0.0], "label": "Cd", "properties": {"magmom": 0.0}, "species": [{"element": "Cd", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.5, 0.5, 0.5], "label": "Se", "properties": {"magmom": -0.0}, "species": [{"element": "Se", "occu": 1.0}], "xyz": [-2.873958, -2.873958, -2.873958]}], "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_CdSe\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   4.34608591\n_cell_length_b   4.34608486\n_cell_length_c   7.08983988\n_cell_angle_alpha   90.00000000\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   120.00000020\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   CdSe\n_chemical_formula_sum   'Cd2 Se2'\n_cell_volume   115.97478238\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  Cd  Cd0  1  0.66666700  0.33333300  0.49995336  1.0\n  Cd  Cd1  1  0.33333300  0.66666700  -0.00004664  1.0\n  Se  Se2  1  0.66666700  0.33333300  0.87590664  1.0\n  Se  Se3  1  0.33333300  0.66666700  0.37590664  1.0\n", "composition": {"Cd": 2.0, "Se": 2.0}, "description": "", "elements": ["Cd", "Se"], "formula": "CdSe", "identifiers": {"materials_project_id": "mp-1070"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.5589, "density": 5.480140003647152, "energy_above_hull": 0.0, "formation_energy_per_atom": -0.8376061936718759, "is_stable": true, "ordering": "Unknown", "theoretical": false, "total_magnetization": 0.0, "volume": 115.97478237665474}, "record_id": "mp-1070", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.34608591, "alpha": 90.0, "b": 4.346084856348898, "beta": 90.0, "c": 7.08983988, "gamma": 120.0000002004124, "matrix": [[4.34608591, 1e-08, -0.0], [-2.17304245, 3.76381988, 0.0], [0.0, 0.0, 7.08983988]], "pbc": [true, true, true], "volume": 115.97478237665474}, "properties": {}, "sites": [{"abc": [0.666667, 0.333333, 0.49995336], "label": "Cd", "properties": {}, "species": [{"element": "Cd", "occu": 1.0}], "xyz": [2.17304529637612, 1.25460537872671, 3.544589269867997]}, {"abc": [0.333333, 0.666667, -4.664e-05], "label": "Cd", "properties": {}, "species": [{"element": "Cd", "occu": 1.0}], "xyz": [-1.8363761198347817e-06, 2.50921451127329, -0.0003306701320032]}, {"abc": [0.666667, 0.333333, 0.87590664], "label": "Se", "properties": {}, "species": [{"element": "Se", "occu": 1.0}], "xyz": [2.17304529637612, 1.25460537872671, 6.2100378274288035]}, {"abc": [0.333333, 0.666667, 0.37590664], "label": "Se", "properties": {}, "species": [{"element": "Se", "occu": 1.0}], "xyz": [-1.8363761198347817e-06, 2.50921451127329, 2.6651178874288033]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Hexagonal", "hall": "P 6c -2c", "number": 186, "point_group": "6mm", "symbol": "P6_3mc", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_CdSe\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   4.34202012\n_cell_length_b   4.34201911\n_cell_length_c   4.34201861\n_cell_angle_alpha   59.99999606\n_cell_angle_beta   60.00000366\n_cell_angle_gamma   59.99999023\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   CdSe\n_chemical_formula_sum   'Cd1 Se1'\n_cell_volume   57.88422347\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  Cd  Cd0  1  0.00000000  0.00000000  -0.00000000  1.0\n  Se  Se1  1  0.25000000  0.25000000  0.25000000  1.0\n", "composition": {"Cd": 1.0, "Se": 1.0}, "description": "", "elements": ["Cd", "Se"], "formula": "CdSe", "identifiers": {"materials_project_id": "mp-2691"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.5095, "density": 5.4899073202531135, "energy_above_hull": 0.0005536825000014289, "formation_energy_per_atom": -0.8370525111718745, "is_stable": false, "ordering": "Unknown", "theoretical": false, "total_magnetization": 0.0, "volume": 57.88422347057726}, "record_id": "mp-2691", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.342020118267332, "alpha": 59.999996061755425, "b": 4.342019108842718, "beta": 60.000003664099175, "c": 4.34201861, "gamma": 59.99999022945606, "matrix": [[3.76029987, 1e-08, 2.17100981], [1.25343363, 3.54524336, 2.17100981], [1e-08, 0.0, 4.34201861]], "pbc": [true, true, true], "volume": 57.88422347057727}, "properties": {}, "sites": [{"abc": [0.0, 0.0, -0.0], "label": "Cd", "properties": {}, "species": [{"element": "Cd", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.25, 0.25, 0.25], "label": "Se", "properties": {}, "species": [{"element": "Se", "occu": 1.0}], "xyz": [1.2534333775, 0.8863108425, 2.1710095575]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Cubic", "hall": "F -4 2 3", "number": 216, "point_group": "-43m", "symbol": "F-43m", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_CdSe2\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   6.74691700\n_cell_length_b   6.74691700\n_cell_length_c   6.74691700\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   CdSe2\n_chemical_formula_sum   'Cd4 Se8'\n_cell_volume   307.12565988\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  Cd  Cd0  1  0.50000000  0.50000000  0.00000000  1.0\n  Cd  Cd1  1  0.50000000  0.00000000  0.50000000  1.0\n  Cd  Cd2  1  0.00000000  0.50000000  0.50000000  1.0\n  Cd  Cd3  1  0.00000000  0.00000000  0.00000000  1.0\n  Se  Se4  1  0.10252200  0.89747800  0.39747800  1.0\n  Se  Se5  1  0.89747800  0.39747800  0.10252200  1.0\n  Se  Se6  1  0.39747800  0.10252200  0.89747800  1.0\n  Se  Se7  1  0.60252200  0.60252200  0.60252200  1.0\n  Se  Se8  1  0.89747800  0.10252200  0.60252200  1.0\n  Se  Se9  1  0.10252200  0.60252200  0.89747800  1.0\n  Se  Se10  1  0.60252200  0.89747800  0.10252200  1.0\n  Se  Se11  1  0.39747800  0.39747800  0.39747800  1.0\n", "composition": {"Cd": 4.0, "Se": 8.0}, "description": "", "elements": ["Cd", "Se"], "formula": "CdSe2", "identifiers": {"materials_project_id": "mp-1095493"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.6141999999999999, "density": 5.84640420096961, "energy_above_hull": 0.0, "formation_energy_per_atom": -0.6352853707291656, "is_stable": true, "ordering": "NM", "theoretical": false, "total_magnetization": 2.18e-05, "volume": 307.12565988219865}, "record_id": "mp-1095493", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 6.746917, "alpha": 90.0, "b": 6.746917, "beta": 90.0, "c": 6.746917, "gamma": 90.0, "matrix": [[6.746917, 0.0, 0.0], [0.0, 6.746917, 0.0], [0.0, 0.0, 6.746917]], "pbc": [true, true, true], "volume": 307.12565988219865}, "properties": {}, "sites": [{"abc": [0.5, 0.5, 0.0], "label": "Cd", "properties": {"magmom": -0.0}, "species": [{"element": "Cd", "occu": 1.0}], "xyz": [3.3734585, 3.3734585, 0.0]}, {"abc": [0.5, 0.0, 0.5], "label": "Cd", "properties": {"magmom": -0.0}, "species": [{"element": "Cd", "occu": 1.0}], "xyz": [3.3734585, 0.0, 3.3734585]}, {"abc": [0.0, 0.5, 0.5], "label": "Cd", "properties": {"magmom": -0.0}, "species": [{"element": "Cd", "occu": 1.0}], "xyz": [0.0, 3.3734585, 3.3734585]}, {"abc": [0.0, 0.0, 0.0], "label": "Cd", "properties": {"magmom": -0.0}, "species": [{"element": "Cd", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.102522, 0.897478, 0.397478], "label": "Se", "properties": {"magmom": 0.0}, "species": [{"element": "Se", "occu": 1.0}], "xyz": [0.691707424674, 6.055209575326, 2.681751075326]}, {"abc": [0.897478, 0.397478, 0.102522], "label": "Se", "properties": {"magmom": 0.0}, "species": [{"element": "Se", "occu": 1.0}], "xyz": [6.055209575326, 2.681751075326, 0.691707424674]}, {"abc": [0.397478, 0.102522, 0.897478], "label": "Se", "properties": {"magmom": 0.0}, "species": [{"element": "Se", "occu": 1.0}], "xyz": [2.681751075326, 0.691707424674, 6.055209575326]}, {"abc": [0.602522, 0.602522, 0.602522], "label": "Se", "properties": {"magmom": 0.0}, "species": [{"element": "Se", "occu": 1.0}], "xyz": [4.065165924674, 4.065165924674, 4.065165924674]}, {"abc": [0.897478, 0.102522, 0.602522], "label": "Se", "properties": {"magmom": 0.0}, "species": [{"element": "Se", "occu": 1.0}], "xyz": [6.055209575326, 0.691707424674, 4.065165924674]}, {"abc": [0.102522, 0.602522, 0.897478], "label": "Se", "properties": {"magmom": 0.0}, "species": [{"element": "Se", "occu": 1.0}], "xyz": [0.691707424674, 4.065165924674, 6.055209575326]}, {"abc": [0.602522, 0.897478, 0.102522], "label": "Se", "properties": {"magmom": 0.0}, "species": [{"element": "Se", "occu": 1.0}], "xyz": [4.065165924674, 6.055209575326, 0.691707424674]}, {"abc": [0.397478, 0.397478, 0.397478], "label": "Se", "properties": {"magmom": 0.0}, "species": [{"element": "Se", "occu": 1.0}], "xyz": [2.681751075326, 2.681751075326, 2.681751075326]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Cubic", "hall": "-P 2ac 2ab 3", "number": 205, "point_group": "m-3", "symbol": "Pa-3", "symprec": 0.1, "version": "2.7.0"}}}