raw/materials_project/materials_project-part-103.jsonl

{"cif": "# generated using pymatgen\ndata_Sm2Co2O5\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   8.56372098\n_cell_length_b   8.56372098\n_cell_length_c   8.56372098\n_cell_angle_alpha   142.93650581\n_cell_angle_beta   140.68908467\n_cell_angle_gamma   55.13200663\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Sm2Co2O5\n_chemical_formula_sum   'Sm4 Co4 O10'\n_cell_volume   238.07793757\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  Sm  Sm0  1  0.91471300  0.37909200  0.51468200  1.0\n  Sm  Sm1  1  0.08528700  0.59996800  0.46437900  1.0\n  Sm  Sm2  1  0.36441000  0.87909200  0.46437900  1.0\n  Sm  Sm3  1  0.63559000  0.09996800  0.51468200  1.0\n  Co  Co4  1  0.00000000  0.00775300  0.00775300  1.0\n  Co  Co5  1  0.50000000  0.50775300  0.00775300  1.0\n  Co  Co6  1  0.69036600  0.71151200  0.90187800  1.0\n  Co  Co7  1  0.30963400  0.21151200  0.02114600  1.0\n  O  O8  1  0.28309100  0.27142600  0.50784400  1.0\n  O  O9  1  0.71690900  0.22475300  0.98833400  1.0\n  O  O10  1  0.26358200  0.77142600  0.98833400  1.0\n  O  O11  1  0.73641800  0.72475300  0.50784400  1.0\n  O  O12  1  0.95260000  0.92362600  0.16163600  1.0\n  O  O13  1  0.04740000  0.20903600  0.97102600  1.0\n  O  O14  1  0.26199000  0.42362600  0.97102600  1.0\n  O  O15  1  0.73801000  0.70903600  0.16163600  1.0\n  O  O16  1  0.64105000  0.33683400  0.47788400  1.0\n  O  O17  1  0.35895000  0.83683400  0.69578400  1.0\n", "composition": {"Co": 4.0, "O": 10.0, "Sm": 4.0}, "description": "", "elements": ["Co", "O", "Sm"], "formula": "Sm2Co2O5", "identifiers": {"materials_project_id": "mp-1076063"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.7309999999999999, "density": 6.955009831198299, "energy_above_hull": 0.09835679236111172, "formation_energy_per_atom": -2.612430643333334, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 11.9998895, "volume": 238.0779375740819}, "record_id": "mp-1076063", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 8.56372097701192, "alpha": 142.93650580743298, "b": 8.56372097701192, "beta": 140.689084665549, "c": 8.56372097701192, "gamma": 55.132006634120174, "matrix": [[-2.721808, 2.880521, 7.591553], [2.721808, -2.880521, 7.591553], [2.721808, 2.880521, -7.591553]], "pbc": [true, true, true], "volume": 238.0779375740819}, "properties": {}, "sites": [{"abc": [0.914713, 0.379092, 0.514682], "label": "Sm", "properties": {"magmom": 0.007}, "species": [{"element": "Sm", "occu": 1.0}], "xyz": [-0.05699193771199984, 3.0254198478629997, 5.914753548019]}, {"abc": [0.085287, 0.599968, 0.464379], "label": "Sm", "properties": {"magmom": 0.007}, "species": [{"element": "Sm", "occu": 1.0}], "xyz": [2.6648133404799994, -0.14489596734200005, 1.6767918604280005]}, {"abc": [0.36441, 0.879092, 0.464379], "label": "Sm", "properties": {"magmom": 0.007}, "species": [{"element": "Sm", "occu": 1.0}], "xyz": [2.6648160622879997, -0.144898847863, 5.914753548019]}, {"abc": [0.63559, 0.099968, 0.514682], "label": "Sm", "properties": {"magmom": 0.007}, "species": [{"element": "Sm", "occu": 1.0}], "xyz": [-0.056994659519999935, 3.025422728384, 1.6767918604280005]}, {"abc": [0.0, 0.007753, 0.007753], "label": "Co", "properties": {"magmom": 2.702}, "species": [{"element": "Co", "occu": 1.0}], "xyz": [0.042204354847999996, 0.0, 0.0]}, {"abc": [0.5, 0.507753, 0.007753], "label": "Co", "properties": {"magmom": 2.702}, "species": [{"element": "Co", "occu": 1.0}], "xyz": [0.042204354848000114, -9.367506770274758e-17, 7.591553]}, {"abc": [0.690366, 0.711512, 0.901878], "label": "Co", "properties": {"magmom": 2.65}, "species": [{"element": "Co", "occu": 1.0}], "xyz": [2.5122941073919995, 2.5369670213719995, 3.7957765000000006]}, {"abc": [0.309634, 0.211512, 0.021146], "label": "Co", "properties": {"magmom": 2.65}, "species": [{"element": "Co", "occu": 1.0}], "xyz": [-0.20951389260800002, 0.34355397862800013, 3.7957765]}, {"abc": [0.283091, 0.271426, 0.507844], "label": "O", "properties": {"magmom": 0.097}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.350503971632, 1.4964565841889996, 0.35432055316900035]}, {"abc": [0.716909, 0.224753, 0.988334], "label": "O", "properties": {"magmom": 0.097}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.350501249824, 4.26458253529, -0.35431296161600034]}, {"abc": [0.263582, 0.771426, 0.988334], "label": "O", "properties": {"magmom": 0.097}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.0723092498239994, 1.38406153529, 0.35432814472199947]}, {"abc": [0.736418, 0.724753, 0.507844], "label": "O", "properties": {"magmom": 0.097}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.3505039716319995, 1.496456584189, 7.237232446831001]}, {"abc": [0.9526, 0.923626, 0.161636], "label": "O", "properties": {"magmom": 0.09}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.36108049289599997, 0.5490561078100005, 13.01640085827]}, {"abc": [0.0474, 0.209036, 0.971026], "label": "O", "properties": {"magmom": 0.09}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.082888492896, 2.3314648921899996, -5.42484785827]}, {"abc": [0.26199, 0.423626, 0.971026], "label": "O", "properties": {"magmom": 0.09}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.082888492896, 2.33146489219, -2.1667051417299996]}, {"abc": [0.73801, 0.709036, 0.161636], "label": "O", "properties": {"magmom": 0.09}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.36108049289599975, 0.54905610781, 9.758258141730002]}, {"abc": [0.64105, 0.336834, 0.477884], "label": "O", "properties": {"magmom": 0.087}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.4726909517439998, 2.2528554740999995, 3.7957765000000006]}, {"abc": [0.35895, 0.836834, 0.695784], "label": "O", "properties": {"magmom": 0.087}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.1944989517439994, 0.6276655259000001, 3.7957765000000006]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Orthorhombic", "hall": "I 2 -2a", "number": 46, "point_group": "mm2", "symbol": "Ima2", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_Sm2CoO3\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   21.77332579\n_cell_length_b   17.25978389\n_cell_length_c   7.42888522\n_cell_angle_alpha   51.61901928\n_cell_angle_beta   51.71841865\n_cell_angle_gamma   13.05582087\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Sm2CoO3\n_chemical_formula_sum   'Sm10 Co5 O15'\n_cell_volume   492.67629083\n_cell_formula_units_Z   5\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  Sm  Sm0  1  0.82729000  0.80786600  0.47794300  1.0\n  Sm  Sm1  1  0.37965200  0.28016000  0.13922400  1.0\n  Sm  Sm2  1  0.83947700  0.96503700  0.84314600  1.0\n  Sm  Sm3  1  0.21908000  0.75328100  0.48872800  1.0\n  Sm  Sm4  1  0.00760200  0.90422200  0.19309800  1.0\n  Sm  Sm5  1  0.57128200  0.57786100  0.29215800  1.0\n  Sm  Sm6  1  0.28949100  0.88929600  0.86592100  1.0\n  Sm  Sm7  1  0.63835700  0.75903000  0.74413600  1.0\n  Sm  Sm8  1  0.09837500  0.36976700  0.17091600  1.0\n  Sm  Sm9  1  0.73779500  0.57795700  0.37007400  1.0\n  Co  Co10  1  0.55303800  0.38627300  0.03759900  1.0\n  Co  Co11  1  0.18569100  0.89505200  0.74681300  1.0\n  Co  Co12  1  0.10949700  0.27248100  0.84286300  1.0\n  Co  Co13  1  0.25067200  0.40089500  0.57969300  1.0\n  Co  Co14  1  0.67697100  0.07506900  0.65173200  1.0\n  O  O15  1  0.01152800  0.10027400  0.16099500  1.0\n  O  O16  1  0.93953400  0.29213500  0.68706600  1.0\n  O  O17  1  0.13452700  0.16702600  0.15579000  1.0\n  O  O18  1  0.65990800  0.86245700  0.73168600  1.0\n  O  O19  1  0.10241200  0.50981600  0.16162700  1.0\n  O  O20  1  0.76528500  0.89593700  0.94409300  1.0\n  O  O21  1  0.36973600  0.55226500  0.89289400  1.0\n  O  O22  1  0.98344700  0.85811300  0.01310000  1.0\n  O  O23  1  0.90949800  0.03040500  0.50282700  1.0\n  O  O24  1  0.55319500  0.49977000  0.17482900  1.0\n  O  O25  1  0.54256800  0.78397100  0.14482800  1.0\n  O  O26  1  0.23897100  0.12187100  0.55633500  1.0\n  O  O27  1  0.18510300  0.33056500  0.71679400  1.0\n  O  O28  1  0.69275600  0.77461500  0.33798300  1.0\n  O  O29  1  0.52316400  0.31063200  0.38330600  1.0\n", "composition": {"Co": 5.0, "O": 15.0, "Sm": 10.0}, "description": "", "elements": ["Co", "O", "Sm"], "formula": "Sm2CoO3", "identifiers": {"materials_project_id": "mp-1173620"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.12499999999999956, "density": 6.86983604144245, "energy_above_hull": 0.6966163415416631, "formation_energy_per_atom": -2.5216773811666675, "is_stable": false, "ordering": "FiM", "theoretical": true, "total_magnetization": 8.9999144, "volume": 492.6762908268091}, "record_id": "mp-1173620", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 21.773325790185453, "alpha": 51.619019275719126, "b": 17.259783889573153, "beta": 51.71841865295275, "c": 7.428885221883293, "gamma": 13.055820872425466, "matrix": [[15.632903, -0.733161, 15.137785], [12.581997, 3.284318, 11.349306], [-0.588346, 1.30081, 7.29041]], "pbc": [true, true, true], "volume": 492.6762908268091}, "properties": {}, "sites": [{"abc": [0.82729, 0.807866, 0.477943], "label": "Sm", "properties": {"magmom": -0.042}, "species": [{"element": "Sm", "occu": 1.0}], "xyz": [22.816316058994, 2.668465115528, 25.176457020276]}, {"abc": [0.379652, 0.28016, 0.139224], "label": "Sm", "properties": {"magmom": -0.051}, "species": [{"element": "Sm", "occu": 1.0}], "xyz": [9.378123285772, 0.8228924623480001, 9.941711961620001]}, {"abc": [0.839477, 0.965037, 0.843146], "label": "Sm", "properties": {"magmom": -0.029}, "species": [{"element": "Sm", "occu": 1.0}], "xyz": [24.769493574104004, 3.6507893412290002, 29.807202582627]}, {"abc": [0.21908, 0.753281, 0.488728], "label": "Sm", "properties": {"magmom": -0.005}, "species": [{"element": "Sm", "occu": 1.0}], "xyz": [12.615094507509001, 2.9491357051579996, 15.428630009266]}, {"abc": [0.007602, 0.904222, 0.193098], "label": "Sm", "properties": {"magmom": -0.009}, "species": [{"element": "Sm", "occu": 1.0}], "xyz": [11.382151384032, 3.215362910054, 11.785133201682]}, {"abc": [0.571282, 0.577861, 0.292158], "label": "Sm", "properties": {"magmom": 0.026}, "species": [{"element": "Sm", "occu": 1.0}], "xyz": [16.029551469395, 1.859079649376, 17.336217009615996]}, {"abc": [0.289491, 0.889296, 0.865921], "label": "Sm", "properties": {"magmom": -0.026}, "species": [{"element": "Sm", "occu": 1.0}], "xyz": [15.205243169819, 3.834886045087, 20.788064063621]}, {"abc": [0.638357, 0.75903, 0.744136], "label": "Sm", "properties": {"magmom": -0.015}, "species": [{"element": "Sm", "occu": 1.0}], "xyz": [19.091676804225, 2.992856985223, 23.702831288185]}, {"abc": [0.098375, 0.369767, 0.170916], "label": "Sm", "properties": {"magmom": 0.001}, "species": [{"element": "Sm", "occu": 1.0}], "xyz": [6.089736372388, 1.3646369424909999, 6.931826146637]}, {"abc": [0.737795, 0.577957, 0.370074], "label": "Sm", "properties": {"magmom": 0.033}, "species": [{"element": "Sm", "occu": 1.0}], "xyz": [18.587999351409998, 1.838668018271, 20.425984122257]}, {"abc": [0.553038, 0.386273, 0.037599], "label": "Co", "properties": {"magmom": 1.928}, "species": [{"element": "Co", "occu": 1.0}], "xyz": [13.483553915241, 0.9120866288859999, 13.029812942958]}, {"abc": [0.185691, 0.895052, 0.746813], "label": "Co", "properties": {"magmom": 1.503}, "species": [{"element": "Co", "occu": 1.0}], "xyz": [13.725046528519, 3.7749558138149997, 18.413742431677]}, {"abc": [0.109497, 0.272481, 0.842863], "label": "Co", "properties": {"magmom": 2.006}, "species": [{"element": "Co", "occu": 1.0}], "xyz": [4.64421602975, 1.911039941971, 10.894829136161]}, {"abc": [0.250672, 0.400895, 0.579693], "label": "Co", "properties": {"magmom": 1.934}, "species": [{"element": "Co", "occu": 1.0}], "xyz": [8.621730690352999, 1.886954181748, 12.57069851452]}, {"abc": [0.676971, 0.075069, 0.651732], "label": "Co", "properties": {"magmom": 1.194}, "species": [{"element": "Co", "occu": 1.0}], "xyz": [11.144095994334, 0.598001235531, 15.851215991469]}, {"abc": [0.011528, 0.100274, 0.160995], "label": "O", "properties": {"magmom": 0.018}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.347142508692, 0.530303729074, 2.486268253274]}, {"abc": [0.939534, 0.292135, 0.687066], "label": "O", "properties": {"magmom": 0.02}, "species": [{"element": "O", "occu": 1.0}], "xyz": [17.959053047961, 1.164376875416, 22.546986037559996]}, {"abc": [0.134527, 0.167026, 0.15579], "label": "O", "properties": {"magmom": 0.053}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.112909749463, 0.652589738321, 5.067842960551]}, {"abc": [0.659908, 0.862457, 0.731686], "label": "O", "properties": {"magmom": 0.012}, "species": [{"element": "O", "occu": 1.0}], "xyz": [20.737224608197003, 3.3005487057979996, 25.112124759882]}, {"abc": [0.102412, 0.509816, 0.161627], "label": "O", "properties": {"magmom": -0.001}, "species": [{"element": "O", "occu": 1.0}], "xyz": [7.920407645646001, 1.8095593990260002, 8.514675722186]}, {"abc": [0.765285, 0.895937, 0.944093], "label": "O", "properties": {"magmom": 0.026}, "species": [{"element": "O", "occu": 1.0}], "xyz": [22.680849478366, 3.6095505154109997, 28.635808011576994]}, {"abc": [0.369736, 0.552265, 0.892894], "label": "O", "properties": {"magmom": 0.012}, "species": [{"element": "O", "occu": 1.0}], "xyz": [12.203312983489, 2.704223308914, 18.37437189939]}, {"abc": [0.983447, 0.858113, 0.0131], "label": "O", "properties": {"magmom": 0.018}, "species": [{"element": "O", "occu": 1.0}], "xyz": [26.163199415702003, 2.1143315969670002, 24.721700635473002]}, {"abc": [0.909498, 0.030405, 0.502827], "label": "O", "properties": {"magmom": 0.006}, "species": [{"element": "O", "occu": 1.0}], "xyz": [14.304813377337002, 0.08713361548199994, 17.77867581993]}, {"abc": [0.553195, 0.49977, 0.174829], "label": "O", "properties": {"magmom": 0.016}, "species": [{"element": "O", "occu": 1.0}], "xyz": [14.833288472941, 1.463241918955, 15.320764722585]}, {"abc": [0.542568, 0.783971, 0.144828], "label": "O", "properties": {"magmom": 0.003}, "species": [{"element": "O", "occu": 1.0}], "xyz": [18.260624710503, 2.36541408001, 18.166660005485998]}, {"abc": [0.238971, 0.121871, 0.556335], "label": "O", "properties": {"magmom": -0.004}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.941873547289999, 0.948745032997, 9.056553138111]}, {"abc": [0.185103, 0.330565, 0.716794], "label": "O", "properties": {"magmom": 0.02}, "species": [{"element": "O", "occu": 1.0}], "xyz": [6.63114219959, 1.882383082227, 11.779454900285]}, {"abc": [0.692756, 0.774615, 0.337983], "label": "O", "properties": {"magmom": 0.004}, "species": [{"element": "O", "occu": 1.0}], "xyz": [20.377140010705, 2.4758319720840003, 21.742168695680004]}, {"abc": [0.523164, 0.310632, 0.383306], "label": "O", "properties": {"magmom": 0.045}, "species": [{"element": "O", "occu": 1.0}], "xyz": [11.861426405320001, 1.1352591054320003, 14.239459668591998]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Triclinic", "hall": "P 1", "number": 1, "point_group": "1", "symbol": "P1", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_SmCoO3\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   5.25554460\n_cell_length_b   5.38013421\n_cell_length_c   7.49230809\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   SmCoO3\n_chemical_formula_sum   'Sm4 Co4 O12'\n_cell_volume   211.84902184\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  Sm  Sm0  1  0.51191205  0.55411881  0.25000000  1.0\n  Sm  Sm1  1  0.98808795  0.05411881  0.25000000  1.0\n  Sm  Sm2  1  0.48808795  0.44588119  0.75000000  1.0\n  Sm  Sm3  1  0.01191205  0.94588119  0.75000000  1.0\n  Co  Co4  1  0.50000000  0.00000000  0.00000000  1.0\n  Co  Co5  1  -0.00000000  0.50000000  0.50000000  1.0\n  Co  Co6  1  0.50000000  0.00000000  0.50000000  1.0\n  Co  Co7  1  -0.00000000  0.50000000  0.00000000  1.0\n  O  O8  1  0.41981287  0.98572069  0.25000000  1.0\n  O  O9  1  0.08018713  0.48572069  0.25000000  1.0\n  O  O10  1  0.58018713  0.01427931  0.75000000  1.0\n  O  O11  1  0.91981287  0.51427931  0.75000000  1.0\n  O  O12  1  0.79510200  0.79299241  0.04210551  1.0\n  O  O13  1  0.70489800  0.29299241  0.45789449  1.0\n  O  O14  1  0.20489800  0.20700759  0.54210551  1.0\n  O  O15  1  0.29510200  0.70700759  0.95789449  1.0\n  O  O16  1  0.20489800  0.20700759  0.95789449  1.0\n  O  O17  1  0.29510200  0.70700759  0.54210551  1.0\n  O  O18  1  0.79510200  0.79299241  0.45789449  1.0\n  O  O19  1  0.70489800  0.29299241  0.04210551  1.0\n", "composition": {"Co": 4.0, "O": 12.0, "Sm": 4.0}, "description": "", "elements": ["Co", "O", "Sm"], "formula": "SmCoO3", "identifiers": {"materials_project_id": "mp-20016"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 1.3174000000000001, "density": 8.066922561916156, "energy_above_hull": 0.0, "formation_energy_per_atom": -2.567496454999943, "is_stable": true, "ordering": "NM", "theoretical": false, "total_magnetization": 0.0, "volume": 211.84902183711753}, "record_id": "mp-20016", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.2555446, "alpha": 90.0, "b": 5.38013421, "beta": 90.0, "c": 7.49230809, "gamma": 90.0, "matrix": [[5.2555446, 0.0, 0.0], [0.0, 5.38013421, 0.0], [0.0, 0.0, 7.49230809]], "pbc": [true, true, true], "volume": 211.84902183711753}, "properties": {}, "sites": [{"abc": [0.51191205, 0.55411881, 0.25], "label": "Sm", "properties": {"magmom": -0.0}, "species": [{"element": "Sm", "occu": 1.0}], "xyz": [2.69037661005243, 2.9812335660854896, 1.8730770225]}, {"abc": [0.98808795, 0.05411881, 0.25], "label": "Sm", "properties": {"magmom": -0.0}, "species": [{"element": "Sm", "occu": 1.0}], "xyz": [5.192940289947571, 0.2911664610854901, 1.8730770225]}, {"abc": [0.48808795, 0.44588119, 0.75], "label": "Sm", "properties": {"magmom": -0.0}, "species": [{"element": "Sm", "occu": 1.0}], "xyz": [2.5651679899475703, 2.3989006439145095, 5.6192310674999995]}, {"abc": [0.01191205, 0.94588119, 0.75], "label": "Sm", "properties": {"magmom": -0.0}, "species": [{"element": "Sm", "occu": 1.0}], "xyz": [0.06260431005243, 5.088967748914509, 5.6192310674999995]}, {"abc": [0.5, 0.0, 0.0], "label": "Co", "properties": {"magmom": -0.0}, "species": [{"element": "Co", "occu": 1.0}], "xyz": [2.6277723, 0.0, 0.0]}, {"abc": [-0.0, 0.5, 0.5], "label": "Co", "properties": {"magmom": -0.0}, "species": [{"element": "Co", "occu": 1.0}], "xyz": [0.0, 2.690067105, 3.746154045]}, {"abc": [0.5, 0.0, 0.5], "label": "Co", "properties": {"magmom": -0.0}, "species": [{"element": "Co", "occu": 1.0}], "xyz": [2.6277723, 0.0, 3.746154045]}, {"abc": [-0.0, 0.5, 0.0], "label": "Co", "properties": {"magmom": -0.0}, "species": [{"element": "Co", "occu": 1.0}], "xyz": [0.0, 2.690067105, 0.0]}, {"abc": [0.41981287, 0.98572069, 0.25], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.2063452619390023, 5.303309605773804, 1.8730770225]}, {"abc": [0.08018713, 0.48572069, 0.25], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.421427038060998, 2.6132425007738047, 1.8730770225]}, {"abc": [0.58018713, 0.01427931, 0.75], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.049199338060998, 0.0768246042261951, 5.6192310674999995]}, {"abc": [0.91981287, 0.51427931, 0.75], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.834117561939002, 2.7668917092261953, 5.6192310674999995]}, {"abc": [0.795102, 0.79299241, 0.04210551], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.1786940225492, 4.266405593311346, 0.3154674532065759]}, {"abc": [0.704898, 0.29299241, 0.45789449], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.7046228774508005, 1.5763384883113458, 3.4306865917934237]}, {"abc": [0.204898, 0.20700759, 0.54210551], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.0768505774508002, 1.1137286166886537, 4.061621498206575]}, {"abc": [0.295102, 0.70700759, 0.95789449], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.5509217225492, 3.8037957216886538, 7.1768406367934245]}, {"abc": [0.204898, 0.20700759, 0.95789449], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.0768505774508002, 1.1137286166886537, 7.1768406367934245]}, {"abc": [0.295102, 0.70700759, 0.54210551], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.5509217225492, 3.8037957216886538, 4.061621498206575]}, {"abc": [0.795102, 0.79299241, 0.45789449], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.1786940225492, 4.266405593311346, 3.4306865917934237]}, {"abc": [0.704898, 0.29299241, 0.04210551], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.7046228774508005, 1.5763384883113458, 0.3154674532065759]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Orthorhombic", "hall": "-P 2ac 2n", "number": 62, "point_group": "mmm", "symbol": "Pnma", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_SmCoO3\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   3.75697300\n_cell_length_b   3.75697300\n_cell_length_c   3.75697300\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   SmCoO3\n_chemical_formula_sum   'Sm1 Co1 O3'\n_cell_volume   53.02909578\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  Sm  Sm0  1  0.50000000  0.50000000  0.50000000  1.0\n  Co  Co1  1  0.00000000  0.00000000  0.00000000  1.0\n  O  O2  1  0.50000000  0.00000000  0.00000000  1.0\n  O  O3  1  0.00000000  0.50000000  0.00000000  1.0\n  O  O4  1  0.00000000  0.00000000  0.50000000  1.0\n", "composition": {"Co": 1.0, "O": 3.0, "Sm": 1.0}, "description": "", "elements": ["Co", "O", "Sm"], "formula": "SmCoO3", "identifiers": {"materials_project_id": "mp-22549"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.8040000000000003, "density": 8.05675463992081, "energy_above_hull": 0.13055311099988742, "formation_energy_per_atom": -2.4369433439999995, "is_stable": false, "ordering": "NM", "theoretical": false, "total_magnetization": 6.8e-06, "volume": 53.02909578224753}, "record_id": "mp-22549", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.756973, "alpha": 90.0, "b": 3.756973, "beta": 90.0, "c": 3.756973, "gamma": 90.0, "matrix": [[3.756973, 0.0, 0.0], [0.0, 3.756973, 0.0], [0.0, 0.0, 3.756973]], "pbc": [true, true, true], "volume": 53.02909578224753}, "properties": {}, "sites": [{"abc": [0.5, 0.5, 0.5], "label": "Sm", "properties": {"magmom": 0.0}, "species": [{"element": "Sm", "occu": 1.0}], "xyz": [1.8784865, 1.8784865, 1.8784865]}, {"abc": [0.0, 0.0, 0.0], "label": "Co", "properties": {"magmom": 0.0}, "species": [{"element": "Co", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.5, 0.0, 0.0], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.8784865, 0.0, 0.0]}, {"abc": [0.0, 0.5, 0.0], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 1.8784865, 0.0]}, {"abc": [0.0, 0.0, 0.5], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 0.0, 1.8784865]}], "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"}}}