Buckets:
| {"cif": "# generated using pymatgen\ndata_W2C\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.75632200\n_cell_length_b 5.23726500\n_cell_length_c 6.11103400\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 W2C\n_chemical_formula_sum 'W8 C4'\n_cell_volume 152.22658256\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 W W0 1 0.24480500 0.08118700 0.87642000 1.0\n W W1 1 0.74480500 0.91881300 0.62358000 1.0\n W W2 1 0.25519500 0.58118700 0.62358000 1.0\n W W3 1 0.75519500 0.41881300 0.87642000 1.0\n W W4 1 0.24480500 0.58118700 0.12358000 1.0\n W W5 1 0.74480500 0.41881300 0.37642000 1.0\n W W6 1 0.25519500 0.08118700 0.37642000 1.0\n W W7 1 0.75519500 0.91881300 0.12358000 1.0\n C C8 1 0.50000000 0.75000000 0.87825000 1.0\n C C9 1 0.00000000 0.25000000 0.62175000 1.0\n C C10 1 0.50000000 0.25000000 0.12175000 1.0\n C C11 1 0.00000000 0.75000000 0.37825000 1.0\n", "composition": {"C": 4.0, "W": 8.0}, "description": "", "elements": ["C", "W"], "formula": "W2C", "identifiers": {"materials_project_id": "mp-2034"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 16.567178500686172, "energy_above_hull": 0.06544971916666498, "formation_energy_per_atom": -0.03691077750000223, "is_stable": false, "ordering": "NM", "theoretical": false, "total_magnetization": 1.51e-05, "volume": 152.22658256008276}, "record_id": "mp-2034", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.756322, "alpha": 90.0, "b": 5.237265, "beta": 90.0, "c": 6.111034, "gamma": 90.0, "matrix": [[4.756322, 0.0, 0.0], [0.0, 5.237265, 0.0], [0.0, 0.0, 6.111034]], "pbc": [true, true, true], "volume": 152.22658256008276}, "properties": {}, "sites": [{"abc": [0.244805, 0.081187, 0.87642], "label": "W", "properties": {"magmom": -0.0}, "species": [{"element": "W", "occu": 1.0}], "xyz": [1.16437140721, 0.42519783355499996, 5.35583241828]}, {"abc": [0.744805, 0.918813, 0.62358], "label": "W", "properties": {"magmom": 0.0}, "species": [{"element": "W", "occu": 1.0}], "xyz": [3.5425324072100004, 4.812067166445, 3.81071858172]}, {"abc": [0.255195, 0.581187, 0.62358], "label": "W", "properties": {"magmom": 0.0}, "species": [{"element": "W", "occu": 1.0}], "xyz": [1.21378959279, 3.043830333555, 3.81071858172]}, {"abc": [0.755195, 0.418813, 0.87642], "label": "W", "properties": {"magmom": -0.0}, "species": [{"element": "W", "occu": 1.0}], "xyz": [3.5919505927899995, 2.193434666445, 5.35583241828]}, {"abc": [0.244805, 0.581187, 0.12358], "label": "W", "properties": {"magmom": -0.0}, "species": [{"element": "W", "occu": 1.0}], "xyz": [1.16437140721, 3.043830333555, 0.75520158172]}, {"abc": [0.744805, 0.418813, 0.37642], "label": "W", "properties": {"magmom": 0.0}, "species": [{"element": "W", "occu": 1.0}], "xyz": [3.5425324072100004, 2.193434666445, 2.30031541828]}, {"abc": [0.255195, 0.081187, 0.37642], "label": "W", "properties": {"magmom": 0.0}, "species": [{"element": "W", "occu": 1.0}], "xyz": [1.21378959279, 0.42519783355499996, 2.30031541828]}, {"abc": [0.755195, 0.918813, 0.12358], "label": "W", "properties": {"magmom": -0.0}, "species": [{"element": "W", "occu": 1.0}], "xyz": [3.5919505927899995, 4.812067166445, 0.75520158172]}, {"abc": [0.5, 0.75, 0.87825], "label": "C", "properties": {"magmom": -0.0}, "species": [{"element": "C", "occu": 1.0}], "xyz": [2.378161, 3.9279487499999997, 5.3670156105]}, {"abc": [0.0, 0.25, 0.62175], "label": "C", "properties": {"magmom": 0.0}, "species": [{"element": "C", "occu": 1.0}], "xyz": [0.0, 1.30931625, 3.7995353895000004]}, {"abc": [0.5, 0.25, 0.12175], "label": "C", "properties": {"magmom": -0.0}, "species": [{"element": "C", "occu": 1.0}], "xyz": [2.378161, 1.30931625, 0.7440183895]}, {"abc": [0.0, 0.75, 0.37825], "label": "C", "properties": {"magmom": 0.0}, "species": [{"element": "C", "occu": 1.0}], "xyz": [0.0, 3.9279487499999997, 2.3114986104999997]}], "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_W2C\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.03365500\n_cell_length_b 4.74019500\n_cell_length_c 5.29584800\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 W2C\n_chemical_formula_sum 'W4 C2'\n_cell_volume 76.15490995\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 W W0 1 0.50000000 0.25735000 0.16001400 1.0\n W W1 1 0.00000000 0.75735000 0.33998600 1.0\n W W2 1 0.00000000 0.24265000 0.66001400 1.0\n W W3 1 0.50000000 0.74265000 0.83998600 1.0\n C C4 1 0.00000000 0.00000000 0.00000000 1.0\n C C5 1 0.50000000 0.50000000 0.50000000 1.0\n", "composition": {"C": 2.0, "W": 4.0}, "description": "", "elements": ["C", "W"], "formula": "W2C", "identifiers": {"materials_project_id": "mp-33065"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 16.558124535157535, "energy_above_hull": 0.07076890666666458, "formation_energy_per_atom": -0.031591590000005, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0054212, "volume": 76.15490994971967}, "record_id": "mp-33065", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.033655, "alpha": 90.0, "b": 4.740195, "beta": 90.0, "c": 5.295848, "gamma": 90.0, "matrix": [[3.033655, 0.0, 0.0], [0.0, 4.740195, 0.0], [0.0, 0.0, 5.295848]], "pbc": [true, true, true], "volume": 76.15490994971967}, "properties": {}, "sites": [{"abc": [0.5, 0.25735, 0.160014], "label": "W", "properties": {"magmom": 0.0}, "species": [{"element": "W", "occu": 1.0}], "xyz": [1.5168275, 1.21988918325, 0.847409821872]}, {"abc": [0.0, 0.75735, 0.339986], "label": "W", "properties": {"magmom": 0.0}, "species": [{"element": "W", "occu": 1.0}], "xyz": [0.0, 3.58998668325, 1.800514178128]}, {"abc": [0.0, 0.24265, 0.660014], "label": "W", "properties": {"magmom": 0.0}, "species": [{"element": "W", "occu": 1.0}], "xyz": [0.0, 1.15020831675, 3.4953338218720003]}, {"abc": [0.5, 0.74265, 0.839986], "label": "W", "properties": {"magmom": 0.0}, "species": [{"element": "W", "occu": 1.0}], "xyz": [1.5168275, 3.52030581675, 4.448438178128001]}, {"abc": [0.0, 0.0, 0.0], "label": "C", "properties": {"magmom": -0.0}, "species": [{"element": "C", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.5, 0.5, 0.5], "label": "C", "properties": {"magmom": -0.0}, "species": [{"element": "C", "occu": 1.0}], "xyz": [1.5168275, 2.3700975, 2.647924]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Orthorhombic", "hall": "-P 2 2n", "number": 58, "point_group": "mmm", "symbol": "Pnnm", "symprec": 0.1, "version": "2.7.0"}}} | |
| {"cif": "# generated using pymatgen\ndata_W2C\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.25685391\n_cell_length_b 5.25685391\n_cell_length_c 4.77941200\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 119.99999882\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural W2C\n_chemical_formula_sum 'W6 C3'\n_cell_volume 114.38179874\n_cell_formula_units_Z 3\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 W W0 1 0.66797400 0.66797400 0.24789600 1.0\n W W1 1 0.33202600 0.33202600 0.75210400 1.0\n W W2 1 0.00000000 0.33202600 0.24789600 1.0\n W W3 1 0.33202600 0.00000000 0.24789600 1.0\n W W4 1 0.66797400 0.00000000 0.75210400 1.0\n W W5 1 0.00000000 0.66797400 0.75210400 1.0\n C C6 1 0.00000000 0.00000000 0.00000000 1.0\n C C7 1 0.66666700 0.33333300 0.50000000 1.0\n C C8 1 0.33333300 0.66666700 0.50000000 1.0\n", "composition": {"C": 3.0, "W": 6.0}, "description": "", "elements": ["C", "W"], "formula": "W2C", "identifiers": {"materials_project_id": "mp-567397"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 16.53649221486233, "energy_above_hull": 0.08328427666666727, "formation_energy_per_atom": -0.01907622000000073, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 9.36e-05, "volume": 114.38179873883821}, "record_id": "mp-567397", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.256853906481519, "alpha": 90.0, "b": 5.256853906481519, "beta": 90.0, "c": 4.779412, "gamma": 119.99999882303501, "matrix": [[2.628427, -4.552569, 0.0], [2.628427, 4.552569, 0.0], [0.0, 0.0, 4.779412]], "pbc": [true, true, true], "volume": 114.38179873883821}, "properties": {}, "sites": [{"abc": [0.667974, 0.667974, 0.247896], "label": "W", "properties": {"magmom": -0.0}, "species": [{"element": "W", "occu": 1.0}], "xyz": [3.5114417937959996, 0.0, 1.184797117152]}, {"abc": [0.332026, 0.332026, 0.752104], "label": "W", "properties": {"magmom": -0.0}, "species": [{"element": "W", "occu": 1.0}], "xyz": [1.7454122062039998, 0.0, 3.594614882848]}, {"abc": [0.0, 0.332026, 0.247896], "label": "W", "properties": {"magmom": -0.0}, "species": [{"element": "W", "occu": 1.0}], "xyz": [0.8727061031019999, 1.511571274794, 1.184797117152]}, {"abc": [0.332026, 0.0, 0.247896], "label": "W", "properties": {"magmom": -0.0}, "species": [{"element": "W", "occu": 1.0}], "xyz": [0.8727061031019999, -1.511571274794, 1.184797117152]}, {"abc": [0.667974, 0.0, 0.752104], "label": "W", "properties": {"magmom": -0.0}, "species": [{"element": "W", "occu": 1.0}], "xyz": [1.7557208968979998, -3.0409977252059996, 3.594614882848]}, {"abc": [0.0, 0.667974, 0.752104], "label": "W", "properties": {"magmom": -0.0}, "species": [{"element": "W", "occu": 1.0}], "xyz": [1.7557208968979998, 3.0409977252059996, 3.594614882848]}, {"abc": [0.0, 0.0, 0.0], "label": "C", "properties": {"magmom": -0.0}, "species": [{"element": "C", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.666667, 0.333333, 0.5], "label": "C", "properties": {"magmom": -0.0}, "species": [{"element": "C", "occu": 1.0}], "xyz": [2.628427, -1.517526035046, 2.389706]}, {"abc": [0.333333, 0.666667, 0.5], "label": "C", "properties": {"magmom": -0.0}, "species": [{"element": "C", "occu": 1.0}], "xyz": [2.628427, 1.517526035046, 2.389706]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Trigonal", "hall": "-P 3 2", "number": 162, "point_group": "-3m", "symbol": "P-31m", "symprec": 0.1, "version": "2.7.0"}}} | |
| {"cif": "# generated using pymatgen\ndata_W2C\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.07004528\n_cell_length_b 3.07004528\n_cell_length_c 4.67842800\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 119.99998457\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural W2C\n_chemical_formula_sum 'W2 C1'\n_cell_volume 38.18741073\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 W W0 1 0.66666700 0.33333300 0.25366900 1.0\n W W1 1 0.33333300 0.66666700 0.74633100 1.0\n C C2 1 0.00000000 0.00000000 0.00000000 1.0\n", "composition": {"C": 1.0, "W": 2.0}, "description": "", "elements": ["C", "W"], "formula": "W2C", "identifiers": {"materials_project_id": "mp-1008625"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 16.510447537313535, "energy_above_hull": 0.13689717666666468, "formation_energy_per_atom": 0.03453667999999747, "is_stable": false, "ordering": "NM", "theoretical": false, "total_magnetization": 1.02e-05, "volume": 38.187410730731294}, "record_id": "mp-1008625", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.070045283981655, "alpha": 90.0, "b": 3.070045283981655, "beta": 90.0, "c": 4.678428, "gamma": 119.99998456980603, "matrix": [[-1.535023, -2.658737, 0.0], [-1.535023, 2.658737, 0.0], [0.0, 0.0, -4.678428]], "pbc": [true, true, true], "volume": 38.187410730731294}, "properties": {}, "sites": [{"abc": [0.666667, 0.333333, 0.253669], "label": "W", "properties": {"magmom": 0.0}, "species": [{"element": "W", "occu": 1.0}], "xyz": [-1.535023, -0.8862474391580001, -1.186772152332]}, {"abc": [0.333333, 0.666667, 0.746331], "label": "W", "properties": {"magmom": 0.0}, "species": [{"element": "W", "occu": 1.0}], "xyz": [-1.535023, 0.8862474391580001, -3.491655847668]}, {"abc": [0.0, 0.0, 0.0], "label": "C", "properties": {"magmom": -0.0}, "species": [{"element": "C", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Trigonal", "hall": "-P 3 2\"", "number": 164, "point_group": "-3m", "symbol": "P-3m1", "symprec": 0.1, "version": "2.7.0"}}} | |
| {"cif": "# generated using pymatgen\ndata_W3C\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.17494262\n_cell_length_b 5.17494262\n_cell_length_c 5.17494262\n_cell_angle_alpha 140.13355078\n_cell_angle_beta 140.13355078\n_cell_angle_gamma 57.65057689\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural W3C\n_chemical_formula_sum 'W3 C1'\n_cell_volume 56.44745269\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 W W0 1 0.75000000 0.25000000 0.50000000 1.0\n W W1 1 0.25000000 0.75000000 0.50000000 1.0\n W W2 1 0.50000000 0.50000000 0.00000000 1.0\n C C3 1 0.00000000 0.00000000 0.00000000 1.0\n", "composition": {"C": 1.0, "W": 3.0}, "description": "", "elements": ["C", "W"], "formula": "W3C", "identifiers": {"materials_project_id": "mp-979413"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 16.5776257260558, "energy_above_hull": 1.330666737499996, "formation_energy_per_atom": 1.2538963650000028, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0003299, "volume": 56.447452690107}, "record_id": "mp-979413", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.174942623373519, "alpha": 140.13355078386687, "b": 5.174942623373519, "beta": 140.13355078386687, "c": 5.174942623373519, "gamma": 57.65057689073748, "matrix": [[-1.764266, 1.764266, 4.533736], [1.764266, -1.764266, 4.533736], [1.764266, 1.764266, -4.533736]], "pbc": [true, true, true], "volume": 56.447452690107}, "properties": {}, "sites": [{"abc": [0.75, 0.25, 0.5], "label": "W", "properties": {"magmom": 0.0}, "species": [{"element": "W", "occu": 1.0}], "xyz": [1.1102230246251565e-16, 1.7642659999999997, 2.266868]}, {"abc": [0.25, 0.75, 0.5], "label": "W", "properties": {"magmom": 0.0}, "species": [{"element": "W", "occu": 1.0}], "xyz": [1.7642659999999997, 1.1102230246251565e-16, 2.266868]}, {"abc": [0.5, 0.5, 0.0], "label": "W", "properties": {"magmom": -0.0}, "species": [{"element": "W", "occu": 1.0}], "xyz": [0.0, 0.0, 4.533736]}, {"abc": [0.0, 0.0, 0.0], "label": "C", "properties": {"magmom": -0.0}, "species": [{"element": "C", "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_W9C4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.07694901\n_cell_length_b 7.07694901\n_cell_length_c 7.07694929\n_cell_angle_alpha 79.36774082\n_cell_angle_beta 79.36774082\n_cell_angle_gamma 79.36773563\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural W9C4\n_chemical_formula_sum 'W18 C8'\n_cell_volume 338.19164801\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 W W0 1 0.13673200 0.80469600 0.80328000 1.0\n W W1 1 0.14370000 0.14275900 0.46392600 1.0\n W W2 1 0.14275900 0.46392600 0.14370000 1.0\n W W3 1 0.80593800 0.47326800 0.47496100 1.0\n W W4 1 0.80469600 0.80328000 0.13673200 1.0\n W W5 1 0.86326800 0.19672000 0.19530400 1.0\n W W6 1 0.80328000 0.13673200 0.80469600 1.0\n W W7 1 0.46392600 0.14370000 0.14275900 1.0\n W W8 1 0.85630000 0.53607400 0.85724100 1.0\n W W9 1 0.47326800 0.47496100 0.80593800 1.0\n W W10 1 0.85724100 0.85630000 0.53607400 1.0\n W W11 1 0.53607400 0.85724100 0.85630000 1.0\n W W12 1 0.47496100 0.80593800 0.47326800 1.0\n W W13 1 0.52673200 0.19406200 0.52503900 1.0\n W W14 1 0.52503900 0.52673200 0.19406200 1.0\n W W15 1 0.19406200 0.52503900 0.52673200 1.0\n W W16 1 0.19530400 0.86326800 0.19672000 1.0\n W W17 1 0.19672000 0.19530400 0.86326800 1.0\n C C18 1 0.16567200 0.50000000 0.83432800 1.0\n C C19 1 0.83432800 0.16567200 0.50000000 1.0\n C C20 1 0.00000000 0.66771800 0.33228200 1.0\n C C21 1 0.50000000 0.83432800 0.16567200 1.0\n C C22 1 0.00000000 0.00000000 0.00000000 1.0\n C C23 1 0.66771800 0.33228200 0.00000000 1.0\n C C24 1 0.50000000 0.50000000 0.50000000 1.0\n C C25 1 0.33228200 0.00000000 0.66771800 1.0\n", "composition": {"C": 8.0, "W": 18.0}, "description": "", "elements": ["C", "W"], "formula": "W9C4", "identifiers": {"materials_project_id": "mp-684989"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 16.719741512582406, "energy_above_hull": 0.07193477384615221, "formation_energy_per_atom": -0.022551838461534038, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 2.74e-05, "volume": 338.1916480138107}, "record_id": "mp-684989", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 7.076949007525206, "alpha": 79.36774082298662, "b": 7.076949007525206, "beta": 79.36774082298662, "c": 7.076949286271946, "gamma": 79.36773563341166, "matrix": [[5.446274, -4.518994, 0.0], [5.446274, 4.518994, 0.0], [1.696681, 0.0, 6.870552]], "pbc": [true, true, true], "volume": 338.1916480138107}, "properties": {}, "sites": [{"abc": [0.136732, 0.804696, 0.80328], "label": "W", "properties": {"magmom": 0.0}, "species": [{"element": "W", "occu": 1.0}], "xyz": [6.490184752952, 3.0185253082159997, 5.51897701056]}, {"abc": [0.1437, 0.142759, 0.463926], "label": "W", "properties": {"magmom": -0.0}, "species": [{"element": "W", "occu": 1.0}], "xyz": [2.347268633372, -0.004252373353999972, 3.187427707152]}, {"abc": [0.142759, 0.463926, 0.1437], "label": "W", "properties": {"magmom": 0.0}, "species": [{"element": "W", "occu": 1.0}], "xyz": [3.5479858013899994, 1.451351745998, 0.9872983223999999]}, {"abc": [0.805938, 0.473268, 0.474961], "label": "W", "properties": {"magmom": 0.0}, "species": [{"element": "W", "occu": 1.0}], "xyz": [7.772763682885, -1.5033337339800004, 3.263244248472]}, {"abc": [0.804696, 0.80328, 0.136732], "label": "W", "properties": {"magmom": 0.0}, "species": [{"element": "W", "occu": 1.0}], "xyz": [8.989468467915998, -0.006398895503999746, 0.9394243160639999]}, {"abc": [0.863268, 0.19672, 0.195304], "label": "W", "properties": {"magmom": 0.0}, "species": [{"element": "W", "occu": 1.0}], "xyz": [6.104353670736001, -3.0121264127120004, 1.341846287808]}, {"abc": [0.80328, 0.136732, 0.804696], "label": "W", "properties": {"magmom": 0.0}, "species": [{"element": "W", "occu": 1.0}], "xyz": [6.484875329264, -3.012126412712, 5.528705712192]}, {"abc": [0.463926, 0.1437, 0.142759], "label": "W", "properties": {"magmom": 0.0}, "species": [{"element": "W", "occu": 1.0}], "xyz": [3.5515141684029996, -1.4470993726440002, 0.980833132968]}, {"abc": [0.8563, 0.536074, 0.857241], "label": "W", "properties": {"magmom": -0.0}, "species": [{"element": "W", "occu": 1.0}], "xyz": [9.037714831597, -1.4470993726439993, 5.889718867032]}, {"abc": [0.473268, 0.474961, 0.805938], "label": "W", "properties": {"magmom": 0.0}, "species": [{"element": "W", "occu": 1.0}], "xyz": [6.531734640524, 0.007650656842000281, 5.537238937776]}, {"abc": [0.857241, 0.8563, 0.536074], "label": "W", "properties": {"magmom": -0.0}, "species": [{"element": "W", "occu": 1.0}], "xyz": [10.241960366628, -0.004252373354000305, 3.6831242928480004]}, {"abc": [0.536074, 0.857241, 0.8563], "label": "W", "properties": {"magmom": 0.0}, "species": [{"element": "W", "occu": 1.0}], "xyz": [9.041243198610001, 1.4513517459979997, 5.8832536776]}, {"abc": [0.474961, 0.805938, 0.473268], "label": "W", "properties": {"magmom": 0.0}, "species": [{"element": "W", "occu": 1.0}], "xyz": [7.779111743834, 1.495683077138, 3.251612403936]}, {"abc": [0.526732, 0.194062, 0.525039], "label": "W", "properties": {"magmom": 0.0}, "species": [{"element": "W", "occu": 1.0}], "xyz": [4.816465317115, -1.5033337339800001, 3.6073077515280003]}, {"abc": [0.525039, 0.526732, 0.194062], "label": "W", "properties": {"magmom": 0.0}, "species": [{"element": "W", "occu": 1.0}], "xyz": [6.057494359475999, 0.007650656841999837, 1.3333130622240001]}, {"abc": [0.194062, 0.525039, 0.526732], "label": "W", "properties": {"magmom": 0.0}, "species": [{"element": "W", "occu": 1.0}], "xyz": [4.810117256166, 1.4956830771380003, 3.618939596064]}, {"abc": [0.195304, 0.863268, 0.19672], "label": "W", "properties": {"magmom": 0.0}, "species": [{"element": "W", "occu": 1.0}], "xyz": [6.099044247048, 3.0185253082160006, 1.35157498944]}, {"abc": [0.19672, 0.195304, 0.863268], "label": "W", "properties": {"magmom": 0.0}, "species": [{"element": "W", "occu": 1.0}], "xyz": [3.599760532084, -0.006398895503999968, 5.931127683936]}, {"abc": [0.165672, 0.5, 0.834328], "label": "C", "properties": {"magmom": 0.0}, "species": [{"element": "C", "occu": 1.0}], "xyz": [5.0410205714959995, 1.510826226032, 5.732293909056]}, {"abc": [0.834328, 0.165672, 0.5], "label": "C", "properties": {"magmom": 0.0}, "species": [{"element": "C", "occu": 1.0}], "xyz": [6.2946145, -3.021652452064, 3.435276]}, {"abc": [0.0, 0.667718, 0.332282], "label": "C", "properties": {"magmom": 0.0}, "species": [{"element": "C", "occu": 1.0}], "xyz": [4.200351738774, 3.0174136356920003, 2.2829607596640002]}, {"abc": [0.5, 0.834328, 0.165672], "label": "C", "properties": {"magmom": 0.0}, "species": [{"element": "C", "occu": 1.0}], "xyz": [7.548208428503999, 1.510826226032, 1.138258090944]}, {"abc": [0.0, 0.0, 0.0], "label": "C", "properties": {"magmom": -0.0}, "species": [{"element": "C", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.667718, 0.332282, 0.0], "label": "C", "properties": {"magmom": 0.0}, "species": [{"element": "C", "occu": 1.0}], "xyz": [5.446274, -1.5158332713840001, 0.0]}, {"abc": [0.5, 0.5, 0.5], "label": "C", "properties": {"magmom": -0.0}, "species": [{"element": "C", "occu": 1.0}], "xyz": [6.2946145, 0.0, 3.435276]}, {"abc": [0.332282, 0.0, 0.667718], "label": "C", "properties": {"magmom": 0.0}, "species": [{"element": "C", "occu": 1.0}], "xyz": [2.942603261226, -1.5015803643080001, 4.587591240336001]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Trigonal", "hall": "R 3 2\"", "number": 155, "point_group": "32", "symbol": "R32", "symprec": 0.1, "version": "2.7.0"}}} | |
| {"cif": "# generated using pymatgen\ndata_WC\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.91659415\n_cell_length_b 2.91659472\n_cell_length_c 2.83943579\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000502\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural WC\n_chemical_formula_sum 'W1 C1'\n_cell_volume 20.91773935\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 W W0 1 -0.00000000 0.00000000 -0.00000000 1.0\n C C1 1 0.66666700 0.33333300 0.50000000 1.0\n", "composition": {"C": 1.0, "W": 1.0}, "description": "", "elements": ["C", "W"], "formula": "WC", "identifiers": {"materials_project_id": "mp-1894"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 15.547461108133996, "energy_above_hull": 0.0, "formation_energy_per_atom": -0.1535407450000008, "is_stable": true, "ordering": "Unknown", "theoretical": false, "total_magnetization": 0.0, "volume": 20.917739350715298}, "record_id": "mp-1894", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 2.91659415, "alpha": 90.0, "b": 2.9165947173616624, "beta": 90.0, "c": 2.83943579, "gamma": 120.00000502036113, "matrix": [[2.91659415, -0.0, 0.0], [-1.45829758, 2.52584499, -0.0], [-0.0, 0.0, 2.83943579]], "pbc": [true, true, true], "volume": 20.917739350715298}, "properties": {}, "sites": [{"abc": [-0.0, 0.0, -0.0], "label": "W", "properties": {}, "species": [{"element": "W", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.666667, 0.333333, 0.5], "label": "C", "properties": {}, "species": [{"element": "C", "occu": 1.0}], "xyz": [1.4582983649639099, 0.84194748805167, 1.419717895]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Hexagonal", "hall": "P -6 2", "number": 187, "point_group": "-6m2", "symbol": "P-6m2", "symprec": 0.1, "version": "2.7.0"}}} | |
| {"cif": "# generated using pymatgen\ndata_WC\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.10092345\n_cell_length_b 3.10092345\n_cell_length_c 3.10092345\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 WC\n_chemical_formula_sum 'W1 C1'\n_cell_volume 21.08424909\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 W W0 1 0.00000000 0.00000000 0.00000000 1.0\n C C1 1 0.50000000 0.50000000 0.50000000 1.0\n", "composition": {"C": 1.0, "W": 1.0}, "description": "", "elements": ["C", "W"], "formula": "WC", "identifiers": {"materials_project_id": "mp-13136"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 15.42467733189354, "energy_above_hull": 0.4476605100000022, "formation_energy_per_atom": 0.29411976500000137, "is_stable": false, "ordering": "NM", "theoretical": false, "total_magnetization": 0.0003188, "volume": 21.084249091738137}, "record_id": "mp-13136", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.1009234507984873, "alpha": 59.99999999999999, "b": 3.1009234507984873, "beta": 59.99999999999999, "c": 3.1009234507984873, "gamma": 59.99999999999999, "matrix": [[0.0, 2.192684, 2.192684], [2.192684, 0.0, 2.192684], [2.192684, 2.192684, 0.0]], "pbc": [true, true, true], "volume": 21.084249091738137}, "properties": {}, "sites": [{"abc": [0.0, 0.0, 0.0], "label": "W", "properties": {"magmom": -0.0}, "species": [{"element": "W", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.5, 0.5, 0.5], "label": "C", "properties": {"magmom": 0.0}, "species": [{"element": "C", "occu": 1.0}], "xyz": [2.192684, 2.192684, 2.192684]}], "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_WC\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.73343400\n_cell_length_b 2.73343400\n_cell_length_c 2.73343400\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 WC\n_chemical_formula_sum 'W1 C1'\n_cell_volume 20.42329340\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 W W0 1 0.00000000 0.00000000 0.00000000 1.0\n C C1 1 0.50000000 0.50000000 0.50000000 1.0\n", "composition": {"C": 1.0, "W": 1.0}, "description": "", "elements": ["C", "W"], "formula": "WC", "identifiers": {"materials_project_id": "mp-1008630"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 15.923863635722565, "energy_above_hull": 0.8989987500000005, "formation_energy_per_atom": 0.7454580049999997, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.000564, "volume": 20.42329339569059}, "record_id": "mp-1008630", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 2.733434, "alpha": 90.0, "b": 2.733434, "beta": 90.0, "c": 2.733434, "gamma": 90.0, "matrix": [[2.733434, 0.0, 0.0], [0.0, 2.733434, 0.0], [0.0, 0.0, 2.733434]], "pbc": [true, true, true], "volume": 20.42329339569059}, "properties": {}, "sites": [{"abc": [0.0, 0.0, 0.0], "label": "W", "properties": {"magmom": 0.0}, "species": [{"element": "W", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.5, 0.5, 0.5], "label": "C", "properties": {"magmom": -0.0}, "species": [{"element": "C", "occu": 1.0}], "xyz": [1.366717, 1.366717, 1.366717]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Cubic", "hall": "-P 4 2 3", "number": 221, "point_group": "m-3m", "symbol": "Pm-3m", "symprec": 0.1, "version": "2.7.0"}}} | |
| {"cif": "# generated using pymatgen\ndata_WC\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.33003736\n_cell_length_b 3.33003736\n_cell_length_c 3.33003736\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 WC\n_chemical_formula_sum 'W1 C1'\n_cell_volume 26.11153004\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 W W0 1 0.00000000 0.00000000 0.00000000 1.0\n C C1 1 0.25000000 0.25000000 0.25000000 1.0\n", "composition": {"C": 1.0, "W": 1.0}, "description": "", "elements": ["C", "W"], "formula": "WC", "identifiers": {"materials_project_id": "mp-1008635"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 12.454947625621179, "energy_above_hull": 0.6728768300000034, "formation_energy_per_atom": 0.5193360850000026, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0001859, "volume": 26.111530036169885}, "record_id": "mp-1008635", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.330037361611428, "alpha": 59.99999999999999, "b": 3.330037361611428, "beta": 59.99999999999999, "c": 3.330037361611428, "gamma": 59.99999999999999, "matrix": [[0.0, 2.354692, 2.354692], [2.354692, 0.0, 2.354692], [2.354692, 2.354692, 0.0]], "pbc": [true, true, true], "volume": 26.111530036169885}, "properties": {}, "sites": [{"abc": [0.0, 0.0, 0.0], "label": "W", "properties": {"magmom": 0.0}, "species": [{"element": "W", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.25, 0.25, 0.25], "label": "C", "properties": {"magmom": -0.0}, "species": [{"element": "C", "occu": 1.0}], "xyz": [1.177346, 1.177346, 1.177346]}], "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"}}} | |
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