raw/materials_project/materials_project-part-173.jsonl

{"cif": "# generated using pymatgen\ndata_Fe11Si5\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   5.53220503\n_cell_length_b   5.53220096\n_cell_length_c   5.53221317\n_cell_angle_alpha   90.00000000\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   89.99997887\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Fe11Si5\n_chemical_formula_sum   'Fe11 Si5'\n_cell_volume   169.31487764\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  Fe  Fe0  1  0.25281933  0.74718067  0.74718067  1.0\n  Fe  Fe1  1  0.74717967  0.25281833  0.74718067  1.0\n  Fe  Fe2  1  0.74718067  0.74718167  0.74717967  1.0\n  Fe  Fe3  1  0.50000000  -0.00000000  0.00000000  1.0\n  Fe  Fe4  1  0.00000000  -0.00000000  0.50000000  1.0\n  Fe  Fe5  1  0.00000000  0.50000000  0.00000000  1.0\n  Fe  Fe6  1  0.74718067  0.74718167  0.25282033  1.0\n  Fe  Fe7  1  0.74718067  0.25281933  0.25281933  1.0\n  Fe  Fe8  1  0.25281933  0.25281833  0.74717967  1.0\n  Fe  Fe9  1  0.25282033  0.74718167  0.25281933  1.0\n  Fe  Fe10  1  0.25281933  0.25281833  0.25282033  1.0\n  Si  Si11  1  0.50000000  0.50000000  0.50000000  1.0\n  Si  Si12  1  0.00000000  0.50000000  0.50000000  1.0\n  Si  Si13  1  0.50000000  -0.00000000  0.50000000  1.0\n  Si  Si14  1  0.50000000  0.50000000  0.00000000  1.0\n  Si  Si15  1  0.00000000  -0.00000000  0.00000000  1.0\n", "composition": {"Fe": 11.0, "Si": 5.0}, "description": "", "elements": ["Fe", "Si"], "formula": "Fe11Si5", "identifiers": {"materials_project_id": "mp-19800"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 7.401866952797384, "energy_above_hull": 0.019161994062501186, "formation_energy_per_atom": -0.3278843499999997, "is_stable": false, "ordering": "Unknown", "theoretical": false, "total_magnetization": 15.8040559, "volume": 169.31487764304325}, "record_id": "mp-19800", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.532205030000094, "alpha": 90.0, "b": 5.532200960000094, "beta": 90.0, "c": 5.53221317, "gamma": 89.9999788721798, "matrix": [[5.53220503, 1.02e-06, 0.0], [1.02e-06, 5.53220096, -0.0], [-0.0, 0.0, 5.53221317]], "pbc": [true, true, true], "volume": 169.31487764304325}, "properties": {}, "sites": [{"abc": [0.25281933, 0.74718067, 0.74718067], "label": "Fe", "properties": {}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [1.3986491312315135, 4.133553877743159, 4.1335627429434245]}, {"abc": [0.74717967, 0.25281833, 0.74718067], "label": "Fe", "properties": {}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [4.133551386562437, 1.3986425700548601, 4.1335627429434245]}, {"abc": [0.74718067, 0.74718167, 0.74717967], "label": "Fe", "properties": {}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [4.133557423018074, 4.133559914192687, 4.133557210730254]}, {"abc": [0.5, -0.0, 0.0], "label": "Fe", "properties": {}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [2.766102515, 5.1e-07, 0.0]}, {"abc": [0.0, -0.0, 0.5], "label": "Fe", "properties": {}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.0, 0.0, 2.766106585]}, {"abc": [0.0, 0.5, 0.0], "label": "Fe", "properties": {}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [5.1e-07, 2.76610048, 0.0]}, {"abc": [0.74718067, 0.74718167, 0.25282033], "label": "Fe", "properties": {}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [4.133557423018074, 4.133559914192687, 1.398655959269746]}, {"abc": [0.74718067, 0.25281933, 0.25281933], "label": "Fe", "properties": {}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [4.133556918768487, 1.3986481022568402, 1.3986504270565763]}, {"abc": [0.25281933, 0.25281833, 0.74717967], "label": "Fe", "properties": {}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [1.3986486269819267, 1.3986420658073133, 4.133557210730254]}, {"abc": [0.25282033, 0.74718167, 0.25281933], "label": "Fe", "properties": {}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [1.3986546634375632, 4.13355940994514, 1.3986504270565763]}, {"abc": [0.25281933, 0.25281833, 0.25282033], "label": "Fe", "properties": {}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [1.3986486269819267, 1.3986420658073133, 1.398655959269746]}, {"abc": [0.5, 0.5, 0.5], "label": "Si", "properties": {}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [2.766103025, 2.76610099, 2.766106585]}, {"abc": [0.0, 0.5, 0.5], "label": "Si", "properties": {}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [5.1e-07, 2.76610048, 2.766106585]}, {"abc": [0.5, -0.0, 0.5], "label": "Si", "properties": {}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [2.766102515, 5.1e-07, 2.766106585]}, {"abc": [0.5, 0.5, 0.0], "label": "Si", "properties": {}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [2.766103025, 2.76610099, 0.0]}, {"abc": [0.0, -0.0, 0.0], "label": "Si", "properties": {}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Cubic", "hall": "-P 4 2 3", "number": 221, "point_group": "m-3m", "symbol": "Pm-3m", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_Fe2Si\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   3.89993887\n_cell_length_b   3.89993960\n_cell_length_c   4.81744308\n_cell_angle_alpha   90.00000000\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   120.00000235\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Fe2Si\n_chemical_formula_sum   'Fe4 Si2'\n_cell_volume   63.45456840\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  Fe  Fe0  1  0.33333300  0.66666700  0.67907210  1.0\n  Fe  Fe1  1  0.66666700  0.33333300  0.32092790  1.0\n  Fe  Fe2  1  -0.00000000  0.00000000  0.50000000  1.0\n  Fe  Fe3  1  -0.00000000  0.00000000  -0.00000000  1.0\n  Si  Si4  1  0.66666700  0.33333300  0.81881696  1.0\n  Si  Si5  1  0.33333300  0.66666700  0.18118304  1.0\n", "composition": {"Fe": 4.0, "Si": 2.0}, "description": "", "elements": ["Fe", "Si"], "formula": "Fe2Si", "identifiers": {"materials_project_id": "mp-22787"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 7.315554561217365, "energy_above_hull": 0.00479254708333432, "formation_energy_per_atom": -0.35657968833333226, "is_stable": false, "ordering": "Unknown", "theoretical": false, "total_magnetization": 3.9977442, "volume": 63.45456839548299}, "record_id": "mp-22787", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.89993887, "alpha": 90.0, "b": 3.899939603467669, "beta": 90.0, "c": 4.81744308, "gamma": 120.00000234557889, "matrix": [[3.89993887, -0.0, -0.0], [-1.94996994, 3.37744669, 0.0], [0.0, 0.0, 4.81744308]], "pbc": [true, true, true], "volume": 63.45456839548299}, "properties": {}, "sites": [{"abc": [0.333333, 0.666667, 0.6790721], "label": "Fe", "properties": {}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [-2.2866362698881204e-06, 2.25163225248223, 3.271391188966068]}, {"abc": [0.666667, 0.333333, 0.3209279], "label": "Fe", "properties": {}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [1.9499712166362704, 1.12581443751777, 1.546051891033932]}, {"abc": [-0.0, 0.0, 0.5], "label": "Fe", "properties": {}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.0, 0.0, 2.40872154]}, {"abc": [-0.0, 0.0, -0.0], "label": "Fe", "properties": {}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.666667, 0.333333, 0.81881696], "label": "Si", "properties": {}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [1.9499712166362704, 1.12581443751777, 3.944604097738637]}, {"abc": [0.333333, 0.666667, 0.18118304], "label": "Si", "properties": {}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [-2.2866362698881204e-06, 2.25163225248223, 0.8728389822613632]}], "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_Fe2Si\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   4.84322083\n_cell_length_b   4.84322083\n_cell_length_c   4.84322083\n_cell_angle_alpha   147.69192879\n_cell_angle_beta   147.69192879\n_cell_angle_gamma   46.34034961\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Fe2Si\n_chemical_formula_sum   'Fe2 Si1'\n_cell_volume   32.33834472\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  Fe  Fe0  1  0.33963200  0.33963200  0.00000000  1.0\n  Fe  Fe1  1  0.66036800  0.66036800  0.00000000  1.0\n  Si  Si2  1  0.00000000  0.00000000  0.00000000  1.0\n", "composition": {"Fe": 2.0, "Si": 1.0}, "description": "", "elements": ["Fe", "Si"], "formula": "Fe2Si", "identifiers": {"materials_project_id": "mp-1225177"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 7.177320936182183, "energy_above_hull": 0.12595799208333425, "formation_energy_per_atom": -0.23541424333333202, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 2.3248668, "volume": 32.33834472383079}, "record_id": "mp-1225177", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.843220834851122, "alpha": 147.69192878779586, "b": 4.843220834851122, "beta": 147.69192878779586, "c": 4.843220834851122, "gamma": 46.34034961132893, "matrix": [[-1.347484, 1.347484, 4.452568], [1.347484, -1.347484, 4.452568], [1.347484, 1.347484, -4.452568]], "pbc": [true, true, true], "volume": 32.33834472383079}, "properties": {}, "sites": [{"abc": [0.339632, 0.339632, 0.0], "label": "Fe", "properties": {"magmom": 1.225}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.0, 0.0, 3.024469149952]}, {"abc": [0.660368, 0.660368, 0.0], "label": "Fe", "properties": {"magmom": 1.225}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.0, 0.0, 5.880666850048]}, {"abc": [0.0, 0.0, 0.0], "label": "Si", "properties": {"magmom": -0.046}, "species": [{"element": "Si", "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_Fe2Si\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   2.79718400\n_cell_length_b   2.79718400\n_cell_length_c   8.33166100\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   Fe2Si\n_chemical_formula_sum   'Fe4 Si2'\n_cell_volume   65.18890135\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  Fe  Fe0  1  0.00000000  0.00000000  0.82616600  1.0\n  Fe  Fe1  1  0.00000000  0.00000000  0.17383400  1.0\n  Fe  Fe2  1  0.00000000  0.00000000  0.50000000  1.0\n  Fe  Fe3  1  0.50000000  0.50000000  0.00000000  1.0\n  Si  Si4  1  0.50000000  0.50000000  0.33194900  1.0\n  Si  Si5  1  0.50000000  0.50000000  0.66805100  1.0\n", "composition": {"Fe": 4.0, "Si": 2.0}, "description": "", "elements": ["Fe", "Si"], "formula": "Fe2Si", "identifiers": {"materials_project_id": "mp-1225186"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 7.120926226086557, "energy_above_hull": 0.0686268420833338, "formation_energy_per_atom": -0.29274539333333277, "is_stable": false, "ordering": "FiM", "theoretical": true, "total_magnetization": 4.4358015, "volume": 65.18890134756637}, "record_id": "mp-1225186", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 2.797184, "alpha": 90.0, "b": 2.797184, "beta": 90.0, "c": 8.331661, "gamma": 90.0, "matrix": [[2.797184, 0.0, 0.0], [0.0, 2.797184, 0.0], [0.0, 0.0, 8.331661]], "pbc": [true, true, true], "volume": 65.18890134756637}, "properties": {}, "sites": [{"abc": [0.0, 0.0, 0.826166], "label": "Fe", "properties": {"magmom": 1.024}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.0, 0.0, 6.883335041726]}, {"abc": [0.0, 0.0, 0.173834], "label": "Fe", "properties": {"magmom": 1.024}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.0, 0.0, 1.448325958274]}, {"abc": [0.0, 0.0, 0.5], "label": "Fe", "properties": {"magmom": -0.176}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.0, 0.0, 4.1658305]}, {"abc": [0.5, 0.5, 0.0], "label": "Fe", "properties": {"magmom": 2.684}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [1.398592, 1.398592, 0.0]}, {"abc": [0.5, 0.5, 0.331949], "label": "Si", "properties": {"magmom": -0.018}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [1.398592, 1.398592, 2.765686537289]}, {"abc": [0.5, 0.5, 0.668051], "label": "Si", "properties": {"magmom": -0.018}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [1.398592, 1.398592, 5.565974462711]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Tetragonal", "hall": "-P 4 2", "number": 123, "point_group": "4/mmm", "symbol": "P4/mmm", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_Fe2Si5\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   2.68495300\n_cell_length_b   2.68495300\n_cell_length_c   25.88456200\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   Fe2Si5\n_chemical_formula_sum   'Fe4 Si10'\n_cell_volume   186.60109854\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  Fe  Fe0  1  0.00000000  0.00000000  0.20182200  1.0\n  Fe  Fe1  1  0.00000000  0.00000000  0.40017800  1.0\n  Fe  Fe2  1  0.00000000  0.00000000  0.59982200  1.0\n  Fe  Fe3  1  0.00000000  0.00000000  0.79817800  1.0\n  Si  Si4  1  0.50000000  0.50000000  0.14562800  1.0\n  Si  Si5  1  0.50000000  0.50000000  0.34537000  1.0\n  Si  Si6  1  0.50000000  0.50000000  0.54533900  1.0\n  Si  Si7  1  0.50000000  0.50000000  0.74481900  1.0\n  Si  Si8  1  0.50000000  0.50000000  0.94635100  1.0\n  Si  Si9  1  0.50000000  0.50000000  0.05364900  1.0\n  Si  Si10  1  0.50000000  0.50000000  0.25518100  1.0\n  Si  Si11  1  0.50000000  0.50000000  0.45466100  1.0\n  Si  Si12  1  0.50000000  0.50000000  0.65463000  1.0\n  Si  Si13  1  0.50000000  0.50000000  0.85437200  1.0\n", "composition": {"Fe": 4.0, "Si": 10.0}, "description": "", "elements": ["Fe", "Si"], "formula": "Fe2Si5", "identifiers": {"materials_project_id": "mp-1225170"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 4.4871221229747285, "energy_above_hull": 0.13068440071428533, "formation_energy_per_atom": -0.20843139357142956, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0775212, "volume": 186.60109853702585}, "record_id": "mp-1225170", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 2.684953, "alpha": 90.0, "b": 2.684953, "beta": 90.0, "c": 25.884562, "gamma": 90.0, "matrix": [[2.684953, 0.0, 0.0], [0.0, 2.684953, 0.0], [0.0, 0.0, 25.884562]], "pbc": [true, true, true], "volume": 186.60109853702585}, "properties": {}, "sites": [{"abc": [0.0, 0.0, 0.201822], "label": "Fe", "properties": {"magmom": -0.004}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.0, 0.0, 5.224074071964]}, {"abc": [0.0, 0.0, 0.400178], "label": "Fe", "properties": {"magmom": 0.047}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.0, 0.0, 10.358432252036]}, {"abc": [0.0, 0.0, 0.599822], "label": "Fe", "properties": {"magmom": 0.047}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.0, 0.0, 15.526129747964]}, {"abc": [0.0, 0.0, 0.798178], "label": "Fe", "properties": {"magmom": -0.004}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.0, 0.0, 20.660487928036]}, {"abc": [0.5, 0.5, 0.145628], "label": "Si", "properties": {"magmom": 0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [1.3424765, 1.3424765, 3.769516994936]}, {"abc": [0.5, 0.5, 0.34537], "label": "Si", "properties": {"magmom": -0.001}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [1.3424765, 1.3424765, 8.93975117794]}, {"abc": [0.5, 0.5, 0.545339], "label": "Si", "properties": {"magmom": -0.001}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [1.3424765, 1.3424765, 14.115861156518]}, {"abc": [0.5, 0.5, 0.744819], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [1.3424765, 1.3424765, 19.279313584278]}, {"abc": [0.5, 0.5, 0.946351], "label": "Si", "properties": {"magmom": 0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [1.3424765, 1.3424765, 24.495881133262]}, {"abc": [0.5, 0.5, 0.053649], "label": "Si", "properties": {"magmom": 0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [1.3424765, 1.3424765, 1.388680866738]}, {"abc": [0.5, 0.5, 0.255181], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [1.3424765, 1.3424765, 6.6052484157219995]}, {"abc": [0.5, 0.5, 0.454661], "label": "Si", "properties": {"magmom": -0.001}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [1.3424765, 1.3424765, 11.768700843482]}, {"abc": [0.5, 0.5, 0.65463], "label": "Si", "properties": {"magmom": -0.001}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [1.3424765, 1.3424765, 16.94481082206]}, {"abc": [0.5, 0.5, 0.854372], "label": "Si", "properties": {"magmom": 0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [1.3424765, 1.3424765, 22.115045005064]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Tetragonal", "hall": "-P 4 2", "number": 123, "point_group": "4/mmm", "symbol": "P4/mmm", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_Fe3Si\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   3.97916293\n_cell_length_b   3.97916392\n_cell_length_c   3.97916579\n_cell_angle_alpha   60.00001073\n_cell_angle_beta   60.00000254\n_cell_angle_gamma   60.00002514\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Fe3Si\n_chemical_formula_sum   'Fe3 Si1'\n_cell_volume   44.55133426\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  Fe  Fe0  1  0.25000000  0.25000000  0.25000000  1.0\n  Fe  Fe1  1  0.75000000  0.75000000  0.75000000  1.0\n  Fe  Fe2  1  0.50000000  0.50000000  0.50000000  1.0\n  Si  Si3  1  0.00000000  0.00000000  -0.00000000  1.0\n", "composition": {"Fe": 3.0, "Si": 1.0}, "description": "", "elements": ["Fe", "Si"], "formula": "Fe3Si", "identifiers": {"materials_project_id": "mp-2199"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 7.291262727243479, "energy_above_hull": 0.0, "formation_energy_per_atom": -0.3040686699999995, "is_stable": true, "ordering": "Unknown", "theoretical": false, "total_magnetization": 6.6896354, "volume": 44.55133425900721}, "record_id": "mp-2199", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.9791629340303953, "alpha": 60.000010733955705, "b": 3.979163921208156, "beta": 60.00000254378372, "c": 3.9791657900000006, "gamma": 60.00002514067742, "matrix": [[3.44605626, -3e-08, 1.98958134], [1.14868437, 3.24897458, 1.98958134], [-3e-08, -2e-08, 3.97916579]], "pbc": [true, true, true], "volume": 44.55133425900721}, "properties": {}, "sites": [{"abc": [0.25, 0.25, 0.25], "label": "Fe", "properties": {}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [1.1486851500000002, 0.8122436325000001, 1.9895821175]}, {"abc": [0.75, 0.75, 0.75], "label": "Fe", "properties": {}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [3.4460554500000002, 2.4367308975, 5.9687463525]}, {"abc": [0.5, 0.5, 0.5], "label": "Fe", "properties": {}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [2.2973703000000003, 1.6244872650000002, 3.979164235]}, {"abc": [0.0, 0.0, -0.0], "label": "Si", "properties": {}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}], "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_Fe3Si\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   2.83563800\n_cell_length_b   2.83563800\n_cell_length_c   5.50704100\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   Fe3Si\n_chemical_formula_sum   'Fe3 Si1'\n_cell_volume   44.28125134\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  Fe  Fe0  1  0.50000000  0.50000000  0.75776500  1.0\n  Fe  Fe1  1  0.00000000  0.00000000  0.50000000  1.0\n  Fe  Fe2  1  0.50000000  0.50000000  0.24223500  1.0\n  Si  Si3  1  0.00000000  0.00000000  0.00000000  1.0\n", "composition": {"Fe": 3.0, "Si": 1.0}, "description": "", "elements": ["Fe", "Si"], "formula": "Fe3Si", "identifiers": {"materials_project_id": "mp-1225210"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 7.3357340426719695, "energy_above_hull": 0.09760739750000091, "formation_energy_per_atom": -0.20646127249999857, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 5.0418083, "volume": 44.28125134336885}, "record_id": "mp-1225210", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 2.835638, "alpha": 90.0, "b": 2.835638, "beta": 90.0, "c": 5.507041, "gamma": 90.0, "matrix": [[2.835638, 0.0, 0.0], [0.0, 2.835638, 0.0], [0.0, 0.0, 5.507041]], "pbc": [true, true, true], "volume": 44.28125134336885}, "properties": {}, "sites": [{"abc": [0.5, 0.5, 0.757765], "label": "Fe", "properties": {"magmom": 1.271}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [1.417819, 1.417819, 4.173042923365]}, {"abc": [0.0, 0.0, 0.5], "label": "Fe", "properties": {"magmom": 2.642}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.0, 0.0, 2.7535205]}, {"abc": [0.5, 0.5, 0.242235], "label": "Fe", "properties": {"magmom": 1.271}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [1.417819, 1.417819, 1.3339980766350001]}, {"abc": [0.0, 0.0, 0.0], "label": "Si", "properties": {"magmom": -0.053}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Tetragonal", "hall": "-P 4 2", "number": 123, "point_group": "4/mmm", "symbol": "P4/mmm", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_Fe4Si\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   9.68105440\n_cell_length_b   9.58789882\n_cell_length_c   2.53523058\n_cell_angle_alpha   84.53216192\n_cell_angle_beta   80.35719269\n_cell_angle_gamma   15.11064539\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Fe4Si\n_chemical_formula_sum   'Fe4 Si1'\n_cell_volume   58.42299587\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  Fe  Fe0  1  0.40593100  0.40593100  0.59406900  1.0\n  Fe  Fe1  1  0.80202900  0.80202900  0.19797100  1.0\n  Fe  Fe2  1  0.19797100  0.19797100  0.80202900  1.0\n  Fe  Fe3  1  0.59406900  0.59406900  0.40593100  1.0\n  Si  Si4  1  0.00000000  0.00000000  0.00000000  1.0\n", "composition": {"Fe": 4.0, "Si": 1.0}, "description": "", "elements": ["Fe", "Si"], "formula": "Fe4Si", "identifiers": {"materials_project_id": "mp-1225135"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 7.147327538564925, "energy_above_hull": 0.18270800600000037, "formation_energy_per_atom": -0.060546929999999576, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 8.8318236, "volume": 58.42299586557684}, "record_id": "mp-1225135", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 9.681054397139858, "alpha": 84.53216191659916, "b": 9.587898816398564, "beta": 80.35719269027217, "c": 2.5352305806999094, "gamma": 15.11064539312861, "matrix": [[0.0, 2.02761, 9.466341], [1.521904, 0.0, 9.466341], [1.521904, 2.02761, 0.0]], "pbc": [true, true, true], "volume": 58.42299586557684}, "properties": {}, "sites": [{"abc": [0.405931, 0.405931, 0.594069], "label": "Fe", "properties": {"magmom": 1.963}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [1.5219039999999997, 2.02761, 7.685362536942]}, {"abc": [0.802029, 0.802029, 0.197971], "label": "Fe", "properties": {"magmom": 2.559}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [1.5219039999999997, 2.02761, 15.184560011778]}, {"abc": [0.197971, 0.197971, 0.802029], "label": "Fe", "properties": {"magmom": 2.559}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [1.5219039999999997, 2.02761, 3.748121988222]}, {"abc": [0.594069, 0.594069, 0.405931], "label": "Fe", "properties": {"magmom": 1.963}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [1.5219039999999997, 2.02761, 11.247319463057998]}, {"abc": [0.0, 0.0, 0.0], "label": "Si", "properties": {"magmom": -0.062}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Orthorhombic", "hall": "-F 2 2", "number": 69, "point_group": "mmm", "symbol": "Fmmm", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_Fe5Si3\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   6.69840038\n_cell_length_b   6.69840038\n_cell_length_c   4.68631100\n_cell_angle_alpha   90.00000000\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   120.00000372\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Fe5Si3\n_chemical_formula_sum   'Fe10 Si6'\n_cell_volume   182.09747642\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  Fe  Fe0  1  0.00000000  0.76143800  0.75000000  1.0\n  Fe  Fe1  1  0.00000000  0.23856200  0.25000000  1.0\n  Fe  Fe2  1  0.76143800  0.76143800  0.25000000  1.0\n  Fe  Fe3  1  0.76143800  0.00000000  0.75000000  1.0\n  Fe  Fe4  1  0.23856200  0.23856200  0.75000000  1.0\n  Fe  Fe5  1  0.23856200  0.00000000  0.25000000  1.0\n  Fe  Fe6  1  0.33333300  0.66666700  0.50000000  1.0\n  Fe  Fe7  1  0.66666700  0.33333300  0.00000000  1.0\n  Fe  Fe8  1  0.66666700  0.33333300  0.50000000  1.0\n  Fe  Fe9  1  0.33333300  0.66666700  0.00000000  1.0\n  Si  Si10  1  0.39540100  0.00000000  0.75000000  1.0\n  Si  Si11  1  0.39540100  0.39540100  0.25000000  1.0\n  Si  Si12  1  0.00000000  0.60459900  0.25000000  1.0\n  Si  Si13  1  0.00000000  0.39540100  0.75000000  1.0\n  Si  Si14  1  0.60459900  0.60459900  0.75000000  1.0\n  Si  Si15  1  0.60459900  0.00000000  0.25000000  1.0\n", "composition": {"Fe": 10.0, "Si": 6.0}, "description": "", "elements": ["Fe", "Si"], "formula": "Fe5Si3", "identifiers": {"materials_project_id": "mp-449"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 6.629144384132165, "energy_above_hull": 0.033978619374999575, "formation_energy_per_atom": -0.3560453987500001, "is_stable": false, "ordering": "FM", "theoretical": false, "total_magnetization": 14.8842087, "volume": 182.09747641773836}, "record_id": "mp-449", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 6.698400376972475, "alpha": 90.0, "b": 6.698400376972475, "beta": 90.0, "c": 4.686311, "gamma": 120.0000037233215, "matrix": [[3.3492, -5.800985, 0.0], [3.3492, 5.800985, 0.0], [0.0, 0.0, 4.686311]], "pbc": [true, true, true], "volume": 182.09747641773836}, "properties": {}, "sites": [{"abc": [0.0, 0.761438, 0.75], "label": "Fe", "properties": {"magmom": 1.796}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [2.5502081496, 4.41709041643, 3.51473325]}, {"abc": [0.0, 0.238562, 0.25], "label": "Fe", "properties": {"magmom": 1.795}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.7989918504, 1.3838945835699998, 1.17157775]}, {"abc": [0.761438, 0.761438, 0.25], "label": "Fe", "properties": {"magmom": 1.794}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [5.1004162992, 0.0, 1.17157775]}, {"abc": [0.761438, 0.0, 0.75], "label": "Fe", "properties": {"magmom": 1.795}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [2.5502081496, -4.41709041643, 3.51473325]}, {"abc": [0.238562, 0.238562, 0.75], "label": "Fe", "properties": {"magmom": 1.795}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [1.5979837008, 0.0, 3.51473325]}, {"abc": [0.238562, 0.0, 0.25], "label": "Fe", "properties": {"magmom": 1.794}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.7989918504, -1.3838945835699998, 1.17157775]}, {"abc": [0.333333, 0.666667, 0.5], "label": "Fe", "properties": {"magmom": 1.283}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [3.3492, 1.9336655339900002, 2.3431555]}, {"abc": [0.666667, 0.333333, 0.0], "label": "Fe", "properties": {"magmom": 1.282}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [3.3492, -1.9336655339900002, 0.0]}, {"abc": [0.666667, 0.333333, 0.5], "label": "Fe", "properties": {"magmom": 1.283}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [3.3492, -1.9336655339900002, 2.3431555]}, {"abc": [0.333333, 0.666667, 0.0], "label": "Fe", "properties": {"magmom": 1.283}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [3.3492, 1.9336655339900002, 0.0]}, {"abc": [0.395401, 0.0, 0.75], "label": "Si", "properties": {"magmom": -0.07}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [1.3242770292000001, -2.293715269985, 3.51473325]}, {"abc": [0.395401, 0.395401, 0.25], "label": "Si", "properties": {"magmom": -0.07}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [2.6485540584000002, 0.0, 1.17157775]}, {"abc": [0.0, 0.604599, 0.25], "label": "Si", "properties": {"magmom": -0.07}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [2.0249229708, 3.507269730015, 1.17157775]}, {"abc": [0.0, 0.395401, 0.75], "label": "Si", "properties": {"magmom": -0.07}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [1.3242770292000001, 2.293715269985, 3.51473325]}, {"abc": [0.604599, 0.604599, 0.75], "label": "Si", "properties": {"magmom": -0.071}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [4.0498459416, 0.0, 3.51473325]}, {"abc": [0.604599, 0.0, 0.25], "label": "Si", "properties": {"magmom": -0.07}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [2.0249229708, -3.507269730015, 1.17157775]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Hexagonal", "hall": "-P 6c 2", "number": 193, "point_group": "6/mmm", "symbol": "P6_3/mcm", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_Fe5Si3\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   7.70305694\n_cell_length_b   7.70305694\n_cell_length_c   7.70305694\n_cell_angle_alpha   109.47122063\n_cell_angle_beta   109.47122063\n_cell_angle_gamma   109.47122063\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Fe5Si3\n_chemical_formula_sum   'Fe20 Si12'\n_cell_volume   351.85800360\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  Fe  Fe0  1  0.12500000  0.37500000  0.75000000  1.0\n  Fe  Fe1  1  0.37500000  0.12500000  0.25000000  1.0\n  Fe  Fe2  1  0.37500000  0.75000000  0.12500000  1.0\n  Fe  Fe3  1  0.12500000  0.25000000  0.37500000  1.0\n  Fe  Fe4  1  0.75000000  0.12500000  0.37500000  1.0\n  Fe  Fe5  1  0.25000000  0.37500000  0.12500000  1.0\n  Fe  Fe6  1  0.87500000  0.62500000  0.25000000  1.0\n  Fe  Fe7  1  0.62500000  0.87500000  0.75000000  1.0\n  Fe  Fe8  1  0.62500000  0.25000000  0.87500000  1.0\n  Fe  Fe9  1  0.87500000  0.75000000  0.62500000  1.0\n  Fe  Fe10  1  0.25000000  0.87500000  0.62500000  1.0\n  Fe  Fe11  1  0.75000000  0.62500000  0.87500000  1.0\n  Fe  Fe12  1  0.00000000  0.50000000  0.00000000  1.0\n  Fe  Fe13  1  0.00000000  0.00000000  0.50000000  1.0\n  Fe  Fe14  1  0.50000000  0.00000000  0.00000000  1.0\n  Fe  Fe15  1  0.50000000  0.50000000  0.50000000  1.0\n  Fe  Fe16  1  0.50000000  0.50000000  0.00000000  1.0\n  Fe  Fe17  1  0.50000000  0.00000000  0.50000000  1.0\n  Fe  Fe18  1  0.00000000  0.50000000  0.50000000  1.0\n  Fe  Fe19  1  0.00000000  0.00000000  0.00000000  1.0\n  Si  Si20  1  0.37500000  0.62500000  0.75000000  1.0\n  Si  Si21  1  0.12500000  0.87500000  0.25000000  1.0\n  Si  Si22  1  0.62500000  0.75000000  0.37500000  1.0\n  Si  Si23  1  0.87500000  0.25000000  0.12500000  1.0\n  Si  Si24  1  0.75000000  0.37500000  0.62500000  1.0\n  Si  Si25  1  0.25000000  0.12500000  0.87500000  1.0\n  Si  Si26  1  0.62500000  0.37500000  0.25000000  1.0\n  Si  Si27  1  0.87500000  0.12500000  0.75000000  1.0\n  Si  Si28  1  0.37500000  0.25000000  0.62500000  1.0\n  Si  Si29  1  0.12500000  0.75000000  0.87500000  1.0\n  Si  Si30  1  0.25000000  0.62500000  0.37500000  1.0\n  Si  Si31  1  0.75000000  0.87500000  0.12500000  1.0\n", "composition": {"Fe": 20.0, "Si": 12.0}, "description": "", "elements": ["Fe", "Si"], "formula": "Fe5Si3", "identifiers": {"materials_project_id": "mp-1196624"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 6.861577402304935, "energy_above_hull": 0.21052830249999932, "formation_energy_per_atom": -0.17949571562500033, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 27.9743136, "volume": 351.85800359951776}, "record_id": "mp-1196624", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 7.703056943651138, "alpha": 109.47122063449069, "b": 7.703056943651138, "beta": 109.47122063449069, "c": 7.703056943651138, "gamma": 109.47122063449069, "matrix": [[-4.447362, 4.447362, 4.447362], [4.447362, -4.447362, 4.447362], [4.447362, 4.447362, -4.447362]], "pbc": [true, true, true], "volume": 351.85800359951776}, "properties": {}, "sites": [{"abc": [0.125, 0.375, 0.75], "label": "Fe", "properties": {"magmom": 1.311}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [4.447362, 2.223681, -1.1118405]}, {"abc": [0.375, 0.125, 0.25], "label": "Fe", "properties": {"magmom": 1.317}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.0, 2.223681, 1.1118405]}, {"abc": [0.375, 0.75, 0.125], "label": "Fe", "properties": {"magmom": 1.332}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [2.223681, -1.1118405, 4.447362]}, {"abc": [0.125, 0.25, 0.375], "label": "Fe", "properties": {"magmom": 1.308}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [2.223681, 1.1118405, 0.0]}, {"abc": [0.75, 0.125, 0.375], "label": "Fe", "properties": {"magmom": 1.328}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [-1.1118404999999998, 4.447362, 2.223681]}, {"abc": [0.25, 0.375, 0.125], "label": "Fe", "properties": {"magmom": 1.314}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [1.1118405, 0.0, 2.223681]}, {"abc": [0.875, 0.625, 0.25], "label": "Fe", "properties": {"magmom": 1.311}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [-4.440892098500626e-16, 2.2236810000000005, 5.5592025]}, {"abc": [0.625, 0.875, 0.75], "label": "Fe", "properties": {"magmom": 1.317}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [4.447362, 2.2236809999999996, 3.3355215]}, {"abc": [0.625, 0.25, 0.875], "label": "Fe", "properties": {"magmom": 1.332}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [2.2236810000000005, 5.5592025, -4.440892098500626e-16]}, {"abc": [0.875, 0.75, 0.625], "label": "Fe", "properties": {"magmom": 1.308}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [2.2236809999999996, 3.3355215, 4.447362000000001]}, {"abc": [0.25, 0.875, 0.625], "label": "Fe", "properties": {"magmom": 1.328}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [5.5592025, -4.440892098500626e-16, 2.223681]}, {"abc": [0.75, 0.625, 0.875], "label": "Fe", "properties": {"magmom": 1.314}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [3.3355215, 4.447362, 2.223680999999999]}, {"abc": [0.0, 0.5, 0.0], "label": "Fe", "properties": {"magmom": 1.704}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [2.223681, -2.223681, 2.223681]}, {"abc": [0.0, 0.0, 0.5], "label": "Fe", "properties": {"magmom": 1.706}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [2.223681, 2.223681, -2.223681]}, {"abc": [0.5, 0.0, 0.0], "label": "Fe", "properties": {"magmom": 1.783}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [-2.223681, 2.223681, 2.223681]}, {"abc": [0.5, 0.5, 0.5], "label": "Fe", "properties": {"magmom": 1.68}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [2.223681, 2.223681, 2.223681]}, {"abc": [0.5, 0.5, 0.0], "label": "Fe", "properties": {"magmom": 1.682}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.0, 0.0, 4.447362]}, {"abc": [0.5, 0.0, 0.5], "label": "Fe", "properties": {"magmom": 1.783}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.0, 4.447362, 0.0]}, {"abc": [0.0, 0.5, 0.5], "label": "Fe", "properties": {"magmom": 1.728}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [4.447362, 0.0, 0.0]}, {"abc": [0.0, 0.0, 0.0], "label": "Fe", "properties": {"magmom": 1.68}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.375, 0.625, 0.75], "label": "Si", "properties": {"magmom": -0.058}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [4.447362, 2.223681, 1.1118405]}, {"abc": [0.125, 0.875, 0.25], "label": "Si", "properties": {"magmom": -0.058}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [4.447362, -2.2236810000000005, 3.3355215]}, {"abc": [0.625, 0.75, 0.375], "label": "Si", "properties": {"magmom": -0.059}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [2.223681, 1.1118404999999998, 4.447361999999999]}, {"abc": [0.875, 0.25, 0.125], "label": "Si", "properties": {"magmom": -0.059}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [-2.223681, 3.3355215000000005, 4.447362]}, {"abc": [0.75, 0.375, 0.625], "label": "Si", "properties": {"magmom": -0.059}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [1.1118404999999998, 4.447362, 2.223681]}, {"abc": [0.25, 0.125, 0.875], "label": "Si", "properties": {"magmom": -0.059}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [3.3355215000000005, 4.447362, -2.223681]}, {"abc": [0.625, 0.375, 0.25], "label": "Si", "properties": {"magmom": -0.058}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [2.220446049250313e-16, 2.223681, 3.3355215]}, {"abc": [0.875, 0.125, 0.75], "label": "Si", "properties": {"magmom": -0.058}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [-4.440892098500626e-16, 6.671043000000001, 1.1118405]}, {"abc": [0.375, 0.25, 0.625], "label": "Si", "properties": {"magmom": -0.059}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [2.223681, 3.3355214999999996, 0.0]}, {"abc": [0.125, 0.75, 0.875], "label": "Si", "properties": {"magmom": -0.059}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [6.671043, 1.1118405000000005, 0.0]}, {"abc": [0.25, 0.625, 0.375], "label": "Si", "properties": {"magmom": -0.059}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [3.3355214999999996, 2.220446049250313e-16, 2.223681]}, {"abc": [0.75, 0.875, 0.125], "label": "Si", "properties": {"magmom": -0.059}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [1.1118405000000002, -2.220446049250313e-16, 6.671043000000001]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Cubic", "hall": "-I 4bd 2c 3", "number": 230, "point_group": "m-3m", "symbol": "Ia-3d", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_FeSi\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   4.40220979\n_cell_length_b   4.40220979\n_cell_length_c   4.40220979\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   FeSi\n_chemical_formula_sum   'Fe4 Si4'\n_cell_volume   85.31240907\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  Fe  Fe0  1  0.86308769  0.63691231  0.36308769  1.0\n  Fe  Fe1  1  0.63691231  0.36308769  0.86308769  1.0\n  Fe  Fe2  1  0.36308769  0.86308769  0.63691231  1.0\n  Fe  Fe3  1  0.13691231  0.13691231  0.13691231  1.0\n  Si  Si4  1  0.15869827  0.34130173  0.65869827  1.0\n  Si  Si5  1  0.34130173  0.65869827  0.15869827  1.0\n  Si  Si6  1  0.65869827  0.15869827  0.34130173  1.0\n  Si  Si7  1  0.84130173  0.84130173  0.84130173  1.0\n", "composition": {"Fe": 4.0, "Si": 4.0}, "description": "", "elements": ["Fe", "Si"], "formula": "FeSi", "identifiers": {"materials_project_id": "mp-871"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.18020000000000103, "density": 6.534565174761294, "energy_above_hull": 0.0, "formation_energy_per_atom": -0.4759793662499998, "is_stable": true, "ordering": "Unknown", "theoretical": false, "total_magnetization": 0.0, "volume": 85.31240907185911}, "record_id": "mp-871", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.40220979, "alpha": 90.0, "b": 4.40220979, "beta": 90.0, "c": 4.40220979, "gamma": 90.0, "matrix": [[4.40220979, 0.0, 0.0], [0.0, 4.40220979, -0.0], [0.0, 0.0, 4.40220979]], "pbc": [true, true, true], "volume": 85.31240907185911}, "properties": {}, "sites": [{"abc": [0.86308769, 0.63691231, 0.36308769], "label": "Fe", "properties": {}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [3.799493078546485, 2.8038216064535146, 1.598388183546485]}, {"abc": [0.63691231, 0.36308769, 0.86308769], "label": "Fe", "properties": {}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [2.8038216064535146, 1.598388183546485, 3.799493078546485]}, {"abc": [0.36308769, 0.86308769, 0.63691231], "label": "Fe", "properties": {}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [1.598388183546485, 3.799493078546485, 2.8038216064535146]}, {"abc": [0.13691231, 0.13691231, 0.13691231], "label": "Fe", "properties": {}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.6027167114535149, 0.6027167114535149, 0.6027167114535149]}, {"abc": [0.15869827, 0.34130173, 0.65869827], "label": "Si", "properties": {}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [0.6986230778500633, 1.5024818171499368, 2.899727972850063]}, {"abc": [0.34130173, 0.65869827, 0.15869827], "label": "Si", "properties": {}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [1.5024818171499368, 2.899727972850063, 0.6986230778500633]}, {"abc": [0.65869827, 0.15869827, 0.34130173], "label": "Si", "properties": {}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [2.899727972850063, 0.6986230778500633, 1.5024818171499368]}, {"abc": [0.84130173, 0.84130173, 0.84130173], "label": "Si", "properties": {}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [3.7035867121499364, 3.7035867121499364, 3.7035867121499364]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Cubic", "hall": "P 2ac 2ab 3", "number": 198, "point_group": "23", "symbol": "P2_13", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_FeSi2\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   6.23647349\n_cell_length_b   6.23647375\n_cell_length_c   7.75003100\n_cell_angle_alpha   89.99970729\n_cell_angle_beta   89.99970036\n_cell_angle_gamma   103.78382127\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   FeSi2\n_chemical_formula_sum   'Fe8 Si16'\n_cell_volume   292.74602506\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  Fe  Fe0  1  0.19320295  0.19320309  0.81220737  1.0\n  Fe  Fe1  1  0.30679151  0.30679152  0.31217883  1.0\n  Fe  Fe2  1  0.69320851  0.69320860  0.68782127  1.0\n  Fe  Fe3  1  0.80679659  0.80679660  0.18779234  1.0\n  Fe  Fe4  1  0.71702238  0.28297756  0.50000042  1.0\n  Fe  Fe5  1  0.78298415  0.21701556  -0.00000026  1.0\n  Fe  Fe6  1  0.28297751  0.71702245  0.50000036  1.0\n  Fe  Fe7  1  0.21701550  0.78298417  -0.00000022  1.0\n  Si  Si8  1  0.67103569  0.41770269  0.22705789  1.0\n  Si  Si9  1  0.82896867  0.08229610  0.72709265  1.0\n  Si  Si10  1  0.91770379  0.17103121  0.27290746  1.0\n  Si  Si11  1  0.58229769  0.32896458  0.77294206  1.0\n  Si  Si12  1  0.32896447  0.58229763  0.77294212  1.0\n  Si  Si13  1  0.17103122  0.91770384  0.27290752  1.0\n  Si  Si14  1  0.08229601  0.82896878  0.72709268  1.0\n  Si  Si15  1  0.41770271  0.67103576  0.22705771  1.0\n  Si  Si16  1  0.40155617  0.14524061  0.04936191  1.0\n  Si  Si17  1  0.09844845  0.35474651  0.54936948  1.0\n  Si  Si18  1  0.64525348  0.90155140  0.45063041  1.0\n  Si  Si19  1  0.85475924  0.59844400  0.95063758  1.0\n  Si  Si20  1  0.59844396  0.85475923  0.95063766  1.0\n  Si  Si21  1  0.90155131  0.64525345  0.45063037  1.0\n  Si  Si22  1  0.35474635  0.09844840  0.54936946  1.0\n  Si  Si23  1  0.14524069  0.40155624  0.04936193  1.0\n", "composition": {"Fe": 8.0, "Si": 16.0}, "description": "", "elements": ["Fe", "Si"], "formula": "FeSi2", "identifiers": {"materials_project_id": "mp-1714"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.696299999999999, "density": 5.083093970170117, "energy_above_hull": 0.0, "formation_energy_per_atom": -0.39563509333333374, "is_stable": true, "ordering": "Unknown", "theoretical": false, "total_magnetization": 0.0, "volume": 292.7460250559444}, "record_id": "mp-1714", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 6.236473493513458, "alpha": 89.99970729401302, "b": 6.2364737514074395, "beta": 89.99970035731323, "c": 7.750031000067534, "gamma": 103.7838212714613, "matrix": [[6.23643629, -0.02154149, 1.66e-05], [-1.46496742, 6.06196959, 1.574e-05], [1.999e-05, 2.544e-05, 7.750031]], "pbc": [true, true, true], "volume": 292.7460250559445}, "properties": {}, "sites": [{"abc": [0.19320295, 0.19320309, 0.81220737], "label": "Fe", "properties": {}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.9218778924470542, 1.1670500394141305, 6.294638544114076]}, {"abc": [0.30679151, 0.30679152, 0.31217883], "label": "Fe", "properties": {}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [1.4638523653504312, 1.8531600602945622, 2.4194055316813206]}, {"abc": [0.69320851, 0.6932086, 0.68782127], "label": "Fe", "properties": {}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [3.307636443584204, 4.187294206713503, 5.3306585833239994]}, {"abc": [0.80679659, 0.8067966, 0.18779234], "label": "Fe", "properties": {}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [3.8496085529263557, 4.873401631277004, 1.4554225483644179]}, {"abc": [0.71702238, 0.28297756, 0.50000042], "label": "Fe", "properties": {}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [4.057121480391471, 1.699968352954539, 3.8750351116513224]}, {"abc": [0.78298415, 0.21701556, -2.6e-07], "label": "Fe", "properties": {}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [4.565110042516551, 1.2986750800328224, 1.4398353744399999e-05]}, {"abc": [0.28297751, 0.71702245, 0.50000036], "label": "Fe", "properties": {}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.7143666789664554, 4.340485250054564, 3.875034273371189]}, {"abc": [0.2170155, 0.78298417, -2.2e-07], "label": "Fe", "properties": {}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.20635704026235605, 4.741751390762699, 1.4221621315799999e-05]}, {"abc": [0.67103569, 0.41770269, 0.22705789], "label": "Si", "properties": {}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [3.5729550357920514, 2.5176516721881406, 1.7597234001273847]}, {"abc": [0.82896867, 0.0822961, 0.72709265], "label": "Si", "properties": {}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [5.049263726150047, 0.48103773249749676, 5.635005633592686]}, {"abc": [0.91770379, 0.17103121, 0.27290746], "label": "Si", "properties": {}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [5.472651524393487, 1.0170242297114394, 2.115059201045419]}, {"abc": [0.58229769, 0.32896458, 0.77294206], "label": "Si", "properties": {}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [3.149555504576966, 1.9816493839269707, 5.990339770248003]}, {"abc": [0.32896447, 0.58229763, 0.77294212], "label": "Si", "properties": {}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [1.1985343532483808, 3.522803804195745, 5.990340017380618]}, {"abc": [0.17103122, 0.91770384, 0.27290752], "label": "Si", "properties": {}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [-0.2777754642565943, 5.559415446158217, 2.1150590239098137]}, {"abc": [0.08229601, 0.82896878, 0.72709268], "label": "Si", "properties": {}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [-0.7011638970282715, 5.023429253980725, 5.635005223955443]}, {"abc": [0.41770271, 0.67103576, 0.22705771], "label": "Si", "properties": {}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [1.6219353519040294, 4.0588062085202425, 1.7597217872568585]}, {"abc": [0.40155617, 0.14524061, 0.04936191], "label": "Si", "properties": {}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [2.291507696095064, 0.871795298599547, 0.38256528463883344]}, {"abc": [0.09844845, 0.35474651, 0.54936948], "label": "Si", "properties": {}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [0.09428638866145156, 2.148355805437012, 4.257637718408217]}, {"abc": [0.64525348, 0.9015514, 0.45063041], "label": "Si", "properties": {}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [2.703347798567298, 5.451288913272672, 3.492424548669514]}, {"abc": [0.85475924, 0.598444, 0.95063758], "label": "Si", "properties": {}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [4.453969584099564, 3.6093607259171274, 7.367494323276923]}, {"abc": [0.59844396, 0.85475923, 0.95063766], "label": "Si", "properties": {}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [2.4799822090278454, 5.168657268673986, 7.367494722847476]}, {"abc": [0.90155131, 0.64525345, 0.45063037], "label": "Si", "properties": {}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [4.6772010331895375, 3.892097497250347, 3.4924244590825193]}, {"abc": [0.35474635, 0.0984484, 0.54936946], "label": "Si", "properties": {}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [2.068140294229419, 0.589163417992157, 4.257637783820486]}, {"abc": [0.14524069, 0.40155624, 0.04936193], "label": "Si", "properties": {}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [0.31751848774792013, 2.431094270451013, 0.3825652192105016]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Orthorhombic", "hall": "-C 2ac 2", "number": 64, "point_group": "mmm", "symbol": "Cmce", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_FeSi2\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   2.67941293\n_cell_length_b   2.67941293\n_cell_length_c   5.10487271\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   FeSi2\n_chemical_formula_sum   'Fe1 Si2'\n_cell_volume   36.64917603\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  Fe  Fe0  1  0.00000000  0.00000000  0.00000000  1.0\n  Si  Si1  1  0.50000000  0.50000000  0.72860178  1.0\n  Si  Si2  1  0.50000000  0.50000000  0.27139822  1.0\n", "composition": {"Fe": 1.0, "Si": 2.0}, "description": "", "elements": ["Fe", "Si"], "formula": "FeSi2", "identifiers": {"materials_project_id": "mp-20738"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 5.075337687684473, "energy_above_hull": 0.07032300208333453, "formation_energy_per_atom": -0.3253120912499992, "is_stable": false, "ordering": "Unknown", "theoretical": false, "total_magnetization": 4.7e-06, "volume": 36.64917603325126}, "record_id": "mp-20738", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 2.67941293, "alpha": 90.0, "b": 2.67941293, "beta": 90.0, "c": 5.10487271, "gamma": 90.0, "matrix": [[2.67941293, -0.0, 0.0], [0.0, 2.67941293, 0.0], [0.0, 0.0, 5.10487271]], "pbc": [true, true, true], "volume": 36.64917603325126}, "properties": {}, "sites": [{"abc": [0.0, 0.0, 0.0], "label": "Fe", "properties": {}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.5, 0.5, 0.72860178], "label": "Si", "properties": {}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [1.339706465, 1.339706465, 3.719419343179424]}, {"abc": [0.5, 0.5, 0.27139822], "label": "Si", "properties": {}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [1.339706465, 1.339706465, 1.3854533668205764]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Tetragonal", "hall": "-P 4 2", "number": 123, "point_group": "4/mmm", "symbol": "P4/mmm", "symprec": 0.1, "version": "2.7.0"}}}