Buckets:
| {"cif": "# generated using pymatgen\ndata_Ca2O3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.47412000\n_cell_length_b 9.48594773\n_cell_length_c 9.48781643\n_cell_angle_alpha 101.56888193\n_cell_angle_beta 113.55062259\n_cell_angle_gamma 113.42229205\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca2O3\n_chemical_formula_sum 'Ca16 O24'\n_cell_volume 648.49610021\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 Ca Ca0 1 0.21621200 0.46698200 0.24547300 1.0\n Ca Ca1 1 0.97613800 0.75186900 0.22877000 1.0\n Ca Ca2 1 0.78088100 0.53235900 0.74708300 1.0\n Ca Ca3 1 0.25179500 0.23144900 0.48016500 1.0\n Ca Ca4 1 0.71927900 0.96923700 0.25295100 1.0\n Ca Ca5 1 0.74817600 0.76937300 0.51929700 1.0\n Ca Ca6 1 0.25046200 0.73326100 0.98501600 1.0\n Ca Ca7 1 0.74733500 0.26797800 0.01965900 1.0\n Ca Ca8 1 0.28107200 0.02663400 0.74872600 1.0\n Ca Ca9 1 0.52493000 0.24833700 0.27167700 1.0\n Ca Ca10 1 0.47383600 0.75249400 0.72452100 1.0\n Ca Ca11 1 0.02701000 0.25099500 0.77972900 1.0\n Ca Ca12 1 0.99533600 0.49415800 0.49565200 1.0\n Ca Ca13 1 0.99563200 0.99851200 0.99849300 1.0\n Ca Ca14 1 0.50644000 0.50404800 0.00297000 1.0\n Ca Ca15 1 0.50361900 0.00256600 0.50210900 1.0\n O O16 1 0.26024800 0.24029100 0.23475500 1.0\n O O17 1 0.97498000 0.00404500 0.24488200 1.0\n O O18 1 0.52941800 0.02195000 0.76259300 1.0\n O O19 1 0.46645800 0.72241800 0.47041500 1.0\n O O20 1 0.02478900 0.76371200 0.00893100 1.0\n O O21 1 0.75749300 0.51982900 0.48901100 1.0\n O O22 1 0.74184200 0.73297500 0.26394000 1.0\n O O23 1 0.75138200 0.50435400 0.97273800 1.0\n O O24 1 0.97036600 0.23200000 0.99270800 1.0\n O O25 1 0.76059200 0.22721600 0.25772800 1.0\n O O26 1 0.50128400 0.74188500 0.97797900 1.0\n O O27 1 0.77007700 0.03008200 0.52586300 1.0\n O O28 1 0.52822200 0.27265500 0.52806100 1.0\n O O29 1 0.23855900 0.97653400 0.47966900 1.0\n O O30 1 0.02932000 0.00056000 0.75496300 1.0\n O O31 1 0.26129700 0.26440600 0.74309000 1.0\n O O32 1 0.26241500 0.50528600 0.02734300 1.0\n O O33 1 0.23598100 0.76388400 0.74378900 1.0\n O O34 1 0.48367100 0.25565300 0.01243700 1.0\n O O35 1 0.99886300 0.47608800 0.73893400 1.0\n O O36 1 0.24543500 0.48290500 0.50612600 1.0\n O O37 1 0.00478200 0.52539100 0.26156000 1.0\n O O38 1 0.73379100 0.75619200 0.76138600 1.0\n O O39 1 0.47058400 0.97944300 0.23881000 1.0\n", "composition": {"Ca": 16.0, "O": 24.0}, "description": "", "elements": ["Ca", "O"], "formula": "Ca2O3", "identifiers": {"materials_project_id": "mp-1120811"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.19689999999999996, "density": 2.625213084581311, "energy_above_hull": 0.21420647450000008, "formation_energy_per_atom": -2.4321373745000003, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 16.0010199, "volume": 648.496100209335}, "record_id": "mp-1120811", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 9.47412, "alpha": 101.56888192699535, "b": 9.485947732681064, "beta": 113.5506225920259, "c": 9.48781642518978, "gamma": 113.42229205345183, "matrix": [[9.47412, 0.0, 0.0], [-3.770711, 8.704306, 0.0], [-3.790944, -3.715847, 7.863834]], "pbc": [true, true, true], "volume": 648.496100209335}, "properties": {}, "sites": [{"abc": [0.216212, 0.466982, 0.245473], "label": "Ca", "properties": {"magmom": -0.002}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [-0.6430101272740002, 3.152614113861001, 1.930358923482]}, {"abc": [0.976138, 0.751869, 0.22877], "label": "Ca", "properties": {"magmom": -0.004}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [5.5457135808209985, 5.694423529724001, 1.79900930418]}, {"abc": [0.780881, 0.532359, 0.747083], "label": "Ca", "properties": {"magmom": -0.003}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [2.558638546118999, 1.8577695135530008, 5.874936696222]}, {"abc": [0.251795, 0.231449, 0.480165], "label": "Ca", "properties": {"magmom": 0.002}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [-0.3074698705990002, 0.23038324463899995, 3.77593785261]}, {"abc": [0.719279, 0.969237, 0.252951], "label": "Ca", "properties": {"magmom": -0.001}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [2.2008998662289994, 7.496608220025002, 1.9891646741339999]}, {"abc": [0.748176, 0.769373, 0.519297], "label": "Ca", "properties": {"magmom": 0.001}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [2.218600124548999, 4.767229820579001, 4.083665404698]}, {"abc": [0.250462, 0.733261, 0.985016], "label": "Ca", "properties": {"magmom": -0.001}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [-4.126148770235, 2.7223593733140006, 7.746002311344]}, {"abc": [0.747335, 0.267978, 0.019659], "label": "Ca", "properties": {"magmom": 0.002}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [5.995347709745999, 2.2595126770950005, 0.15459511260599998]}, {"abc": [0.281072, 0.026634, 0.748726], "label": "Ca", "properties": {"magmom": -0.001}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [-0.275897597478, -2.550320774918, 5.8878569754839996]}, {"abc": [0.52493, 0.248337, 0.271677], "label": "Ca", "properties": {"magmom": -0.002}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [3.0069304609049996, 1.1520910737030001, 2.136422829618]}, {"abc": [0.473836, 0.752494, 0.724521], "label": "Ca", "properties": {"magmom": -0.004}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [-1.094876816738, 3.857728854877001, 5.6975128735139995]}, {"abc": [0.02701, 0.250995, 0.779729], "label": "Ca", "properties": {"magmom": -0.005}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [-3.6464426004210004, -0.7126163809929995, 6.131659420986]}, {"abc": [0.995336, 0.494158, 0.495652], "label": "Ca", "properties": {"magmom": 0.0}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [5.687616722493998, 2.459535447104, 3.897725049768]}, {"abc": [0.995632, 0.998512, 0.998493], "label": "Ca", "properties": {"magmom": 0.0}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [1.8824058144159999, 4.981106774101001, 7.851983202162]}, {"abc": [0.50644, 0.504048, 0.00297], "label": "Ca", "properties": {"magmom": -0.001}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [2.8861948909919994, 4.376351965098001, 0.02335558698]}, {"abc": [0.503619, 0.002566, 0.502109], "label": "Ca", "properties": {"magmom": 0.001}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [2.8582040949579994, -1.8434249721270002, 3.9485018259060003]}, {"abc": [0.260248, 0.240291, 0.234755], "label": "O", "properties": {"magmom": 0.577}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.6696098061389998, 1.2192527305610001, 1.84607435067]}, {"abc": [0.97498, 0.004045, 0.244882], "label": "O", "properties": {"magmom": 0.596}, "species": [{"element": "O", "occu": 1.0}], "xyz": [8.293491042997, -0.8747351272839999, 1.9257113975879998]}, {"abc": [0.529418, 0.02195, 0.762593], "label": "O", "properties": {"magmom": 0.455}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.042055197918, -2.6426193945709997, 5.996904761562]}, {"abc": [0.466458, 0.722418, 0.470415], "label": "O", "properties": {"magmom": 0.603}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-0.08806735399800059, 4.540157165403, 3.69926547111]}, {"abc": [0.024789, 0.763712, 0.008931], "label": "O", "properties": {"magmom": 0.519}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-2.678740199415999, 6.614396714315, 0.07023190145399999]}, {"abc": [0.757493, 0.519829, 0.489011], "label": "O", "properties": {"magmom": 0.49}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.3626413363569996, 2.707660626357, 3.8455013281739996]}, {"abc": [0.741842, 0.732975, 0.26394], "label": "O", "properties": {"magmom": 0.464}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.2638814744549993, 5.399278033170001, 2.07558034596]}, {"abc": [0.751382, 0.504354, 0.972738], "label": "O", "properties": {"magmom": 0.605}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.5293147734739994, 0.775505969238, 7.649450157492]}, {"abc": [0.970366, 0.232, 0.992708], "label": "O", "properties": {"magmom": 0.469}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.555258539567998, -1.6693520516759999, 7.806490922472]}, {"abc": [0.760592, 0.227216, 0.257728], "label": "O", "properties": {"magmom": 0.538}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.372141593232, 1.0200797764800003, 2.026730209152]}, {"abc": [0.501284, 0.741885, 0.977979], "label": "O", "properties": {"magmom": 0.593}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.7556727823310014, 2.823573723597, 7.690664511486]}, {"abc": [0.770077, 0.030082, 0.525863], "label": "O", "properties": {"magmom": 0.538}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.188854194266, -1.692183517869, 4.135299338742]}, {"abc": [0.528222, 0.272655, 0.528061], "label": "O", "properties": {"magmom": 0.587}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.974485727351, 0.411078669763, 4.152584045874]}, {"abc": [0.238559, 0.976534, 0.479669], "label": "O", "properties": {"magmom": 0.554}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-3.2404892201299997, 6.717674140761001, 3.772037390946]}, {"abc": [0.02932, 0.00056, 0.754963], "label": "O", "properties": {"magmom": 0.619}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-2.586352854832, -2.800452587301, 5.936903708142]}, {"abc": [0.261297, 0.264406, 0.74309], "label": "O", "properties": {"magmom": 0.564}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.338452055986, -0.459738014994, 5.84353640706]}, {"abc": [0.262415, 0.505286, 0.027343], "label": "O", "properties": {"magmom": 0.604}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.47720793966200004, 4.296561556995, 0.215020813062]}, {"abc": [0.235981, 0.763884, 0.743789], "label": "O", "properties": {"magmom": 0.614}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-3.4643359366200004, 3.8852739602210007, 5.849033227026]}, {"abc": [0.483671, 0.255653, 0.012437], "label": "O", "properties": {"magmom": 0.541}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.5712155447089997, 2.1790679526790004, 0.097802503458]}, {"abc": [0.998863, 0.476088, 0.738934], "label": "O", "properties": {"magmom": 0.6}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.8669002532959995, 1.3982499478300006, 5.810854312956]}, {"abc": [0.245435, 0.482905, 0.506126], "label": "O", "properties": {"magmom": 0.523}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.414309876199, 2.322666110208001, 3.9800908470839995]}, {"abc": [0.004782, 0.525391, 0.26156], "label": "O", "properties": {"magmom": 0.568}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-2.9273516938010005, 3.601247092326001, 2.0568644210400002]}, {"abc": [0.733791, 0.756192, 0.761386], "label": "O", "properties": {"magmom": 0.548}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.2142708080239988, 3.75293267881, 5.987413113924]}, {"abc": [0.470584, 0.979443, 0.23881], "label": "O", "properties": {"magmom": 0.46}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-0.1401425445329998, 7.637990159488, 1.8779621975399998]}], "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_CaO\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.39914103\n_cell_length_b 3.39914130\n_cell_length_c 3.39914011\n_cell_angle_alpha 60.00001150\n_cell_angle_beta 60.00000889\n_cell_angle_gamma 60.00000859\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaO\n_chemical_formula_sum 'Ca1 O1'\n_cell_volume 27.77106700\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 Ca Ca0 1 -0.00000000 -0.00000000 0.00000000 1.0\n O O1 1 0.50000000 0.50000000 0.50000000 1.0\n", "composition": {"Ca": 1.0, "O": 1.0}, "description": "", "elements": ["Ca", "O"], "formula": "CaO", "identifiers": {"materials_project_id": "mp-2605"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 3.6363, "density": 3.3530837533637103, "energy_above_hull": 0.0, "formation_energy_per_atom": -3.3060193924999997, "is_stable": true, "ordering": "Unknown", "theoretical": false, "total_magnetization": 0.0, "volume": 27.771067003632275}, "record_id": "mp-2605", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.399141033706305, "alpha": 60.000011498515384, "b": 3.399141301541578, "beta": 60.00000889199937, "c": 3.39914011, "gamma": 60.00000859070172, "matrix": [[2.94374275, 0.0, 1.69957006], [0.98124758, 2.77538761, 1.69957006], [0.0, -0.0, 3.39914011]], "pbc": [true, true, true], "volume": 27.771067003632275}, "properties": {}, "sites": [{"abc": [-0.0, -0.0, 0.0], "label": "Ca", "properties": {}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.5, 0.5, 0.5], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.962495165, 1.387693805, 3.399140115]}], "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_CaO\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.99197585\n_cell_length_b 3.99197580\n_cell_length_c 4.78484001\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 119.99999205\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaO\n_chemical_formula_sum 'Ca2 O2'\n_cell_volume 66.03495594\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 Ca Ca0 1 0.33333300 0.66666700 0.99987431 1.0\n Ca Ca1 1 0.66666700 0.33333300 0.49987431 1.0\n O O2 1 0.33333300 0.66666700 0.49982569 1.0\n O O3 1 0.66666700 0.33333300 0.99982569 1.0\n", "composition": {"Ca": 2.0, "O": 2.0}, "description": "", "elements": ["Ca", "O"], "formula": "CaO", "identifiers": {"materials_project_id": "mp-545512"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 3.12, "density": 2.820285476161245, "energy_above_hull": 0.10432442000000108, "formation_energy_per_atom": -3.2016949724999986, "is_stable": false, "ordering": "Unknown", "theoretical": true, "total_magnetization": 0.0, "volume": 66.03495594368015}, "record_id": "mp-545512", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.99197585, "alpha": 90.0, "b": 3.9919757989427627, "beta": 90.0, "c": 4.78484001, "gamma": 119.99999205366679, "matrix": [[3.99197585, 0.0, 0.0], [-1.99598742, 3.45715273, 0.0], [-0.0, -0.0, 4.78484001]], "pbc": [true, true, true], "volume": 66.03495594368015}, "properties": {}, "sites": [{"abc": [0.333333, 0.666667, 0.99987431], "label": "Ca", "properties": {}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [-1.6593210898641075e-06, 2.30476963905091, 4.784238603459143]}, {"abc": [0.666667, 0.333333, 0.49987431], "label": "Ca", "properties": {}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [1.99599008932109, 1.15238309094909, 2.391818598459143]}, {"abc": [0.333333, 0.666667, 0.49982569], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.6593210898641075e-06, 2.30476963905091, 2.391585959537857]}, {"abc": [0.666667, 0.333333, 0.99982569], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.99599008932109, 1.15238309094909, 4.784005964537857]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Hexagonal", "hall": "-P 6c 2c", "number": 194, "point_group": "6/mmm", "symbol": "P6_3/mmc", "symprec": 0.1, "version": "2.7.0"}}} | |
| {"cif": "# generated using pymatgen\ndata_CaO\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.83411299\n_cell_length_b 8.83411299\n_cell_length_c 8.83411299\n_cell_angle_alpha 158.23773274\n_cell_angle_beta 158.23773274\n_cell_angle_gamma 30.96737989\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaO\n_chemical_formula_sum 'Ca2 O2'\n_cell_volume 94.70419255\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 Ca Ca0 1 0.32040300 0.32040300 0.00000000 1.0\n Ca Ca1 1 0.67959700 0.67959700 0.00000000 1.0\n O O2 1 0.18181400 0.18181400 0.00000000 1.0\n O O3 1 0.81818600 0.81818600 0.00000000 1.0\n", "composition": {"Ca": 2.0, "O": 2.0}, "description": "", "elements": ["Ca", "O"], "formula": "CaO", "identifiers": {"materials_project_id": "mp-1064492"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 2.0684, "density": 1.9665172380904052, "energy_above_hull": 0.20994023749999968, "formation_energy_per_atom": -3.096079155, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 2e-06, "volume": 94.70419254893257}, "record_id": "mp-1064492", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 8.834112991691695, "alpha": 158.23773274279702, "b": 8.834112991691695, "beta": 158.23773274279702, "c": 8.834112991691695, "gamma": 30.96737989474474, "matrix": [[-1.667634, 1.667634, 8.513492], [1.667634, -1.667634, 8.513492], [1.667634, 1.667634, -8.513492]], "pbc": [true, true, true], "volume": 94.70419254893257}, "properties": {}, "sites": [{"abc": [0.320403, 0.320403, 0.0], "label": "Ca", "properties": {"magmom": 0.0}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [0.0, 0.0, 5.455496754552]}, {"abc": [0.679597, 0.679597, 0.0], "label": "Ca", "properties": {"magmom": 0.0}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [0.0, 0.0, 11.571487245448]}, {"abc": [0.181814, 0.181814, 0.0], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 0.0, 3.095744068976]}, {"abc": [0.818186, 0.818186, 0.0], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 0.0, 13.931239931023999]}], "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_CaO\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.33350702\n_cell_length_b 3.33350702\n_cell_length_c 16.74898800\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.10109397\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaO\n_chemical_formula_sum 'Ca4 O4'\n_cell_volume 186.11897103\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 Ca Ca0 1 0.06720800 0.93279200 0.17848800 1.0\n Ca Ca1 1 0.93279200 0.06720800 0.82151200 1.0\n Ca Ca2 1 0.43279200 0.56720800 0.67848800 1.0\n Ca Ca3 1 0.56720800 0.43279200 0.32151200 1.0\n O O4 1 0.06700800 0.93299200 0.31963600 1.0\n O O5 1 0.93299200 0.06700800 0.68036400 1.0\n O O6 1 0.43299200 0.56700800 0.81963600 1.0\n O O7 1 0.56700800 0.43299200 0.18036400 1.0\n", "composition": {"Ca": 4.0, "O": 4.0}, "description": "", "elements": ["Ca", "O"], "formula": "CaO", "identifiers": {"materials_project_id": "mp-1079707"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 2.0869, "density": 2.0012729076971816, "energy_above_hull": 0.20976985500000023, "formation_energy_per_atom": -3.0962495374999994, "is_stable": false, "ordering": "NM", "theoretical": false, "total_magnetization": 0.000719, "volume": 186.11897103150005}, "record_id": "mp-1079707", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.3335070176018835, "alpha": 90.0, "b": 3.3335070176018835, "beta": 90.0, "c": 16.748988, "gamma": 90.10109396567499, "matrix": [[2.355065, -2.359224, 0.0], [2.355065, 2.359224, 0.0], [0.0, 0.0, 16.748988]], "pbc": [true, true, true], "volume": 186.11897103150005}, "properties": {}, "sites": [{"abc": [0.067208, 0.932792, 0.178488], "label": "Ca", "properties": {"magmom": 0.0}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [2.355065, 2.042106546816, 2.9894933701440003]}, {"abc": [0.932792, 0.067208, 0.821512], "label": "Ca", "properties": {"magmom": 0.0}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [2.355065, -2.042106546816, 13.759494629856]}, {"abc": [0.432792, 0.567208, 0.678488], "label": "Ca", "properties": {"magmom": 0.0}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [2.3550650000000006, 0.3171174531840002, 11.363987370144]}, {"abc": [0.567208, 0.432792, 0.321512], "label": "Ca", "properties": {"magmom": 0.0}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [2.3550650000000006, -0.3171174531840002, 5.385000629856001]}, {"abc": [0.067008, 0.932992, 0.319636], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.355065, 2.0430502364160006, 5.353579528368]}, {"abc": [0.932992, 0.067008, 0.680364], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.355065, -2.0430502364160006, 11.395408471632]}, {"abc": [0.432992, 0.567008, 0.819636], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.3550649999999997, 0.31617376358399985, 13.728073528368]}, {"abc": [0.567008, 0.432992, 0.180364], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.3550649999999997, -0.31617376358399985, 3.020914471632]}], "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_CaO\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.62137729\n_cell_length_b 5.62137729\n_cell_length_c 5.62137729\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 CaO\n_chemical_formula_sum 'Ca4 O4'\n_cell_volume 125.60681580\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 Ca Ca0 1 0.00000000 0.50000000 0.00000000 1.0\n Ca Ca1 1 0.00000000 0.00000000 0.50000000 1.0\n Ca Ca2 1 0.50000000 0.00000000 0.00000000 1.0\n Ca Ca3 1 0.00000000 0.00000000 0.00000000 1.0\n O O4 1 0.50000000 0.00000000 0.50000000 1.0\n O O5 1 0.50000000 0.50000000 0.00000000 1.0\n O O6 1 0.00000000 0.50000000 0.50000000 1.0\n O O7 1 0.50000000 0.50000000 0.50000000 1.0\n", "composition": {"Ca": 4.0, "O": 4.0}, "description": "", "elements": ["Ca", "O"], "formula": "CaO", "identifiers": {"materials_project_id": "mp-1181903"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 2.965403206425939, "energy_above_hull": 2.7281320512499994, "formation_energy_per_atom": -0.5778873412500003, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 2.0160521, "volume": 125.60681580389334}, "record_id": "mp-1181903", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.621377288066689, "alpha": 59.99999999999999, "b": 5.621377288066689, "beta": 59.99999999999999, "c": 5.621377288066689, "gamma": 59.99999999999999, "matrix": [[3.974914, 3.974914, 0.0], [0.0, 3.974914, 3.974914], [3.974914, 0.0, 3.974914]], "pbc": [true, true, true], "volume": 125.60681580389334}, "properties": {}, "sites": [{"abc": [0.0, 0.5, 0.0], "label": "Ca", "properties": {"magmom": -0.05}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [0.0, 1.987457, 1.987457]}, {"abc": [0.0, 0.0, 0.5], "label": "Ca", "properties": {"magmom": -0.05}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [1.987457, 0.0, 1.987457]}, {"abc": [0.5, 0.0, 0.0], "label": "Ca", "properties": {"magmom": -0.05}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [1.987457, 1.987457, 0.0]}, {"abc": [0.0, 0.0, 0.0], "label": "Ca", "properties": {"magmom": -0.05}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.5, 0.0, 0.5], "label": "O", "properties": {"magmom": 0.515}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.974914, 1.987457, 1.987457]}, {"abc": [0.5, 0.5, 0.0], "label": "O", "properties": {"magmom": 0.515}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.987457, 3.974914, 1.987457]}, {"abc": [0.0, 0.5, 0.5], "label": "O", "properties": {"magmom": 0.515}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.987457, 1.987457, 3.974914]}, {"abc": [0.5, 0.5, 0.5], "label": "O", "properties": {"magmom": 0.515}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.974914, 3.974914, 3.974914]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Cubic", "hall": "F 4d 2 3 -1d", "number": 227, "point_group": "m-3m", "symbol": "Fd-3m", "symprec": 0.1, "version": "2.7.0"}}} | |
| {"cif": "# generated using pymatgen\ndata_CaO\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 11.45770671\n_cell_length_b 12.55290998\n_cell_length_c 11.68367069\n_cell_angle_alpha 84.80702766\n_cell_angle_beta 82.59485791\n_cell_angle_gamma 92.61410986\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaO\n_chemical_formula_sum 'Ca50 O50'\n_cell_volume 1656.78536730\n_cell_formula_units_Z 50\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 Ca Ca0 1 0.55130402 0.02935745 0.26703626 1.0\n Ca Ca1 1 0.22596994 0.95707127 0.70355455 1.0\n Ca Ca2 1 0.29426707 0.06098664 0.93221893 1.0\n Ca Ca3 1 0.18817142 0.46800035 0.83733859 1.0\n Ca Ca4 1 0.50773818 0.83082012 0.08275162 1.0\n Ca Ca5 1 0.59871980 0.87304129 0.48824174 1.0\n Ca Ca6 1 0.22559218 0.17556675 0.41058825 1.0\n Ca Ca7 1 0.29751919 0.92117025 0.44572025 1.0\n Ca Ca8 1 0.47946606 0.52122130 0.79800034 1.0\n Ca Ca9 1 0.90910422 0.78949177 0.00150046 1.0\n Ca Ca10 1 0.44740688 0.56503454 0.06762829 1.0\n Ca Ca11 1 0.41049228 0.70492439 0.31301373 1.0\n Ca Ca12 1 0.31898719 0.39570954 0.54865946 1.0\n Ca Ca13 1 0.68597878 0.38556225 0.52994472 1.0\n Ca Ca14 1 0.49241052 0.11280656 0.53053351 1.0\n Ca Ca15 1 0.99207788 0.57743900 0.98379293 1.0\n Ca Ca16 1 0.12120164 0.69677120 0.47251486 1.0\n Ca Ca17 1 0.74000990 0.18151020 0.71562075 1.0\n Ca Ca18 1 0.50257590 0.91048761 0.76277074 1.0\n Ca Ca19 1 0.99680559 0.93924028 0.52849405 1.0\n Ca Ca20 1 0.95566705 0.34194619 0.09065061 1.0\n Ca Ca21 1 0.36020383 0.73667702 0.64582056 1.0\n Ca Ca22 1 0.48344738 0.40335392 0.32912740 1.0\n Ca Ca23 1 0.02417290 0.74429959 0.74202709 1.0\n Ca Ca24 1 0.27265110 0.36243561 0.08188490 1.0\n Ca Ca25 1 0.70319824 0.54010314 0.10500966 1.0\n Ca Ca26 1 0.71029349 0.76598799 0.22780854 1.0\n Ca Ca27 1 0.79668528 0.08182030 0.08518950 1.0\n Ca Ca28 1 0.76339507 0.48944744 0.81577561 1.0\n Ca Ca29 1 0.98765450 0.41309263 0.57256355 1.0\n Ca Ca30 1 0.57363904 0.07056641 0.94694080 1.0\n Ca Ca31 1 0.06167424 0.37625389 0.32946019 1.0\n Ca Ca32 1 0.45558349 0.26508852 0.76982732 1.0\n Ca Ca33 1 0.24285431 0.87150963 0.13103118 1.0\n Ca Ca34 1 0.64928545 0.72107382 0.84420793 1.0\n Ca Ca35 1 0.14977683 0.62731129 0.19862470 1.0\n Ca Ca36 1 0.83810900 0.11179737 0.42041191 1.0\n Ca Ca37 1 0.05154833 0.16415827 0.65271311 1.0\n Ca Ca38 1 0.98061749 0.86509230 0.23400285 1.0\n Ca Ca39 1 0.79703941 0.94779808 0.77494718 1.0\n Ca Ca40 1 0.70732034 0.28472765 0.24050631 1.0\n Ca Ca41 1 0.87505364 0.27522656 0.89020406 1.0\n Ca Ca42 1 0.57997891 0.59357924 0.46540117 1.0\n Ca Ca43 1 0.37650645 0.15067953 0.15827583 1.0\n Ca Ca44 1 0.03007602 0.03454702 0.92909482 1.0\n Ca Ca45 1 0.28221086 0.71789927 0.92105054 1.0\n Ca Ca46 1 0.78165117 0.70374335 0.58234010 1.0\n Ca Ca47 1 0.57711920 0.32663528 0.00404818 1.0\n Ca Ca48 1 0.04706203 0.12302350 0.19165266 1.0\n Ca Ca49 1 0.85706760 0.55583334 0.33299367 1.0\n O O50 1 0.38707354 0.09059872 0.35539623 1.0\n O O51 1 0.07885240 0.76178476 0.09291795 1.0\n O O52 1 0.16006394 0.03998698 0.53882667 1.0\n O O53 1 0.84892423 0.65804457 0.86499893 1.0\n O O54 1 0.32386126 0.50338017 0.95206508 1.0\n O O55 1 0.76197311 0.37110705 0.06295610 1.0\n O O56 1 0.97160652 0.99892504 0.34700427 1.0\n O O57 1 0.45851667 0.70060598 0.79979065 1.0\n O O58 1 0.97192305 0.89555449 0.82723098 1.0\n O O59 1 0.98939348 0.42418354 0.90226367 1.0\n O O60 1 0.64062961 0.32586941 0.80385881 1.0\n O O61 1 0.44855684 0.38652283 0.15046834 1.0\n O O62 1 0.19141045 0.23644480 0.23207885 1.0\n O O63 1 0.31421091 0.89783514 0.86041733 1.0\n O O64 1 0.14217900 0.31196439 0.50878089 1.0\n O O65 1 0.47481759 0.73068917 0.48729715 1.0\n O O66 1 0.77548770 0.10014204 0.88753811 1.0\n O O67 1 0.54693469 0.85778327 0.27158624 1.0\n O O68 1 0.53903240 0.10116502 0.74659251 1.0\n O O69 1 0.68463342 0.83612983 0.66466306 1.0\n O O70 1 0.64992697 0.06295523 0.41736446 1.0\n O O71 1 0.42431584 0.93494007 0.58876019 1.0\n O O72 1 0.39923320 0.22220920 0.96716207 1.0\n O O73 1 0.91008494 0.28713280 0.70187491 1.0\n O O74 1 0.57127716 0.66002666 0.16489451 1.0\n O O75 1 0.17046642 0.10570289 0.79213667 1.0\n O O76 1 0.87530385 0.06644883 0.61182246 1.0\n O O77 1 0.62281645 0.88488172 0.91480811 1.0\n O O78 1 0.34686602 0.41760040 0.72261660 1.0\n O O79 1 0.67034152 0.45425429 0.33580315 1.0\n O O80 1 0.22138712 0.79929322 0.32394593 1.0\n O O81 1 0.14032257 0.01111619 0.07944336 1.0\n O O82 1 0.14108886 0.63844538 0.83519328 1.0\n O O83 1 0.87191539 0.37952503 0.44629566 1.0\n O O84 1 0.09149561 0.46086447 0.14281477 1.0\n O O85 1 0.68164947 0.53723987 0.63203632 1.0\n O O86 1 0.96626256 0.17721603 0.02044117 1.0\n O O87 1 0.60752699 0.53557376 0.93359320 1.0\n O O88 1 0.33797881 0.71104161 0.10831766 1.0\n O O89 1 0.96303019 0.75709567 0.56377028 1.0\n O O90 1 0.39300274 0.53033445 0.41275790 1.0\n O O91 1 0.05551070 0.55584727 0.38246340 1.0\n O O92 1 0.48971889 0.29951288 0.51566875 1.0\n O O93 1 0.61332897 0.16017041 0.12248169 1.0\n O O94 1 0.19538146 0.80361093 0.60228170 1.0\n O O95 1 0.84042126 0.90807534 0.12586137 1.0\n O O96 1 0.75065275 0.70048219 0.39994777 1.0\n O O97 1 0.88018968 0.22108957 0.25110986 1.0\n O O98 1 0.41545444 0.99139424 0.08370000 1.0\n O O99 1 0.85313302 0.63804631 0.14572202 1.0\n", "composition": {"Ca": 50.0, "O": 50.0}, "description": "", "elements": ["Ca", "O"], "formula": "CaO", "identifiers": {"materials_project_id": "mp-1244902"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 2.1384, "density": 2.810222597968401, "energy_above_hull": 0.3111018413999993, "formation_energy_per_atom": -2.994917551100001, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0008305, "volume": 1656.7853673010254}, "record_id": "mp-1244902", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 11.4577067123289, "alpha": 84.80702765641917, "b": 12.55290997587191, "beta": 82.59485790603128, "c": 11.683670692978819, "gamma": 92.6141098591657, "matrix": [[11.43076035, -0.26858387, 0.7379862], [-0.31650621, 12.53570021, 0.57584106], [0.77030898, 0.54344263, 11.64557663]], "pbc": [true, true, true], "volume": 1656.7853673010254}, "properties": {}, "sites": [{"abc": [0.55130402, 0.02935745, 0.26703626], "label": "Ca", "properties": {"magmom": 0.0}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [6.498232746440458, 0.3650637123316709, 3.5335512127100257]}, {"abc": [0.22596994, 0.95707127, 0.70355455], "label": "Ca", "properties": {"magmom": 0.0}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [2.8220436178611514, 12.319208174335566, 8.91118205735734]}, {"abc": [0.29426707, 0.06098664, 0.93221893], "label": "Ca", "properties": {"magmom": 0.0}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [4.062490318884632, 1.1920823544360193, 11.108510633449479]}, {"abc": [0.18817142, 0.46800035, 0.83733859], "label": "Ca", "properties": {"magmom": 0.0}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [2.6478268248595622, 6.2712177631181705, 10.159652443919928]}, {"abc": [0.50773818, 0.83082012, 0.08275162], "label": "Ca", "properties": {"magmom": 0.0}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [5.604618044747766, 10.323512425434629, 1.816814440589884]}, {"abc": [0.5987198, 0.87304129, 0.48824174], "label": "Ca", "properties": {"magmom": 0.0}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [6.943596557461345, 11.04870877672342, 6.630436569058665]}, {"abc": [0.22559218, 0.17556675, 0.41058825], "label": "Ca", "properties": {"magmom": -0.0}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [2.8394019958270302, 2.3633928825249786, 5.049119387841269]}, {"abc": [0.29751919, 0.92117025, 0.44572025], "label": "Ca", "properties": {"magmom": 0.0}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [3.452656766966709, 11.709828625825544, 5.9406820365734]}, {"abc": [0.47946606, 0.5212213, 0.79800034], "label": "Ca", "properties": {"magmom": -0.0}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [5.930398677529501, 6.838764513448515, 9.947154071771005]}, {"abc": [0.90910422, 0.78949177, 0.00150046], "label": "Ca", "properties": {"magmom": 0.0}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [10.143029241856917, 9.65347683126995, 1.1430018683300902]}, {"abc": [0.44740688, 0.56503454, 0.06762829], "label": "Ca", "properties": {"magmom": 0.0}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [4.987458562535759, 6.99968942622023, 1.443120625226131]}, {"abc": [0.41049228, 0.70492439, 0.31301373], "label": "Ca", "properties": {"magmom": 0.0}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [4.710243218271931, 8.896574223246908, 4.354087424761119]}, {"abc": [0.31898719, 0.39570954, 0.54865946], "label": "Ca", "properties": {"magmom": -0.0}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [3.9436589058436238, 5.172986289623158, 6.852729730366911]}, {"abc": [0.68597878, 0.38556225, 0.52994472], "label": "Ca", "properties": {"magmom": -0.0}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [8.127447369618386, 4.937044495214208, 6.899777294292715]}, {"abc": [0.49241052, 0.11280656, 0.53053351], "label": "Ca", "properties": {"magmom": -0.0}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [6.001597398114064, 1.5701702207685966, 6.60671946306805]}, {"abc": [0.99207788, 0.577439, 0.98379293], "label": "Ca", "properties": {"magmom": -0.0}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [11.91526599385938, 7.506781094465001, 12.521488824977823]}, {"abc": [0.12120164, 0.6967712, 0.47251486], "label": "Ca", "properties": {"magmom": -0.0}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [1.5288769289592647, 8.958746790872887, 5.993382615066562]}, {"abc": [0.7400099, 0.1815102, 0.71562075], "label": "Ca", "properties": {"magmom": -0.0}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [8.952675808048458, 2.4655015519394015, 8.984454402175267]}, {"abc": [0.5025759, 0.91048761, 0.76277074], "label": "Ca", "properties": {"magmom": 0.0}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [6.044218838595752, 11.693138080721312, 9.778095332903654]}, {"abc": [0.99680559, 0.93924028, 0.52849405], "label": "Ca", "properties": {"magmom": -0.0}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [11.504074146119786, 11.793514868707978, 7.431099845706807]}, {"abc": [0.95566705, 0.34194619, 0.09065061], "label": "Ca", "properties": {"magmom": 0.0}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [10.885601909246105, 4.079121576980721, 1.957854376518516]}, {"abc": [0.36020383, 0.73667702, 0.64582056], "label": "Ca", "properties": {"magmom": -0.0}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [4.381722183124475, 9.488983759300426, 8.2109871525111]}, {"abc": [0.48344738, 0.40335392, 0.3291274], "label": "Ca", "properties": {"magmom": -0.0}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [5.652036913891591, 5.105339511247624, 4.421923601446774]}, {"abc": [0.0241729, 0.74429959, 0.74202709], "label": "Ca", "properties": {"magmom": 0.0}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [0.6123293153593293, 9.727073228955637, 9.087770869608054]}, {"abc": [0.2726511, 0.36243561, 0.0818849], "label": "Ca", "properties": {"magmom": -0.0}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [3.0649729357701485, 4.514654210204008, 1.3635149328488536]}, {"abc": [0.70319824, 0.54010314, 0.10500966], "label": "Ca", "properties": {"magmom": 0.0}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [7.948034446216031, 6.6387700666490765, 2.0528622040514626]}, {"abc": [0.71029349, 0.76598799, 0.22780854], "label": "Ca", "properties": {"magmom": 0.0}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [8.052237670817393, 9.535223304834531, 3.6182359392171275]}, {"abc": [0.79668528, 0.0818203, 0.0851895], "label": "Ca", "properties": {"magmom": -0.0}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [9.146444113850293, 0.8579935421462143, 1.627139080986039]}, {"abc": [0.76339507, 0.48944744, 0.81577561], "label": "Ca", "properties": {"magmom": -0.0}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [9.19967222136085, 6.373858017140696, 10.345396338611915]}, {"abc": [0.9876545, 0.41309263, 0.57256355], "label": "Ca", "properties": {"magmom": -0.0}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [11.599946359584521, 5.224292742261674, 7.634583786375125]}, {"abc": [0.57363904, 0.07056641, 0.9469408], "label": "Ca", "properties": {"magmom": 0.0}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [7.264232688430042, 1.2451371661159651, 11.491644382109547]}, {"abc": [0.06167424, 0.37625389, 0.32946019], "label": "Ca", "properties": {"magmom": -0.0}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [0.8396829073962332, 4.8790839739617065, 4.098931066041571]}, {"abc": [0.45558349, 0.26508852, 0.76982732], "label": "Ca", "properties": {"magmom": -0.0}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [5.716768428472246, 3.6190648224069344, 9.453946229846002]}, {"abc": [0.24285431, 0.87150963, 0.13103118], "label": "Ca", "properties": {"magmom": 0.0}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [2.6011057022188027, 10.930964630453246, 2.207007806139253]}, {"abc": [0.64928545, 0.72107382, 0.84420793], "label": "Ca", "properties": {"magmom": -0.0}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [7.843902985259697, 9.323556215649866, 10.725675755276516]}, {"abc": [0.14977683, 0.62731129, 0.1986247], "label": "Ca", "properties": {"magmom": 0.0}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [1.6665175208843857, 7.9314997585016, 2.784863996264074]}, {"abc": [0.838109, 0.11179737, 0.42041191], "label": "Ca", "properties": {"magmom": -0.0}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [9.868685633883434, 1.4048255099383409, 5.578829506211475]}, {"abc": [0.05154833, 0.16415827, 0.65271311], "label": "Ca", "properties": {"magmom": 0.0}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [1.0400702647915865, 2.398705938882679, 7.733791568288232]}, {"abc": [0.98061749, 0.8650923, 0.23400285], "label": "Ca", "properties": {"magmom": -0.0}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [11.11565093473593, 10.708326810556994, 3.946935963441872]}, {"abc": [0.79703941, 0.94779808, 0.77494718], "label": "Ca", "properties": {"magmom": 0.0}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [9.407731278848992, 12.088379994823562, 10.15869190538171]}, {"abc": [0.70732034, 0.28472765, 0.24050631], "label": "Ca", "properties": {"magmom": -0.0}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [8.180355398176477, 3.509987009288886, 3.4867851847901528]}, {"abc": [0.87505364, 0.27522656, 0.89020406], "label": "Ca", "properties": {"magmom": -0.0}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [10.601149718288694, 3.6989071885038687, 11.171203861697439]}, {"abc": [0.57997891, 0.59357924, 0.46540117], "label": "Ca", "properties": {"magmom": -0.0}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [6.8002311132306446, 7.538077259183336, 6.189688719553294]}, {"abc": [0.37650645, 0.15067953, 0.15827583], "label": "Ca", "properties": {"magmom": -0.0}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [4.377985286380329, 1.8737636897633727, 2.207837331528345]}, {"abc": [0.03007602, 0.03454702, 0.92909482], "label": "Ca", "properties": {"magmom": 0.0}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [1.0485475136522964, 0.9299028845232534, 10.861934203173622]}, {"abc": [0.28221086, 0.71789927, 0.92105054], "label": "Ca", "properties": {"magmom": 0.0}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [3.7081586337137837, 9.42411087258354, 11.347828240453039]}, {"abc": [0.78165117, 0.70374335, 0.5823401], "label": "Ca", "properties": {"magmom": 0.0}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [9.160709869490002, 8.928445199650938, 7.763778352577669]}, {"abc": [0.5771192, 0.32663528, 0.00404818], "label": "Ca", "properties": {"magmom": 0.0}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [6.496647523465287, 3.941796993488018, 0.6611394016256703]}, {"abc": [0.04706203, 0.1230235, 0.19165266], "label": "Ca", "properties": {"magmom": 0.0}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [0.6466488498274623, 1.6336978382343748, 2.337478849702232]}, {"abc": [0.8570676, 0.55583334, 0.33299367], "label": "Ca", "properties": {"magmom": 0.0}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [9.877517649798774, 6.91852853990154, 4.830479022245993]}, {"abc": [0.38707354, 0.09059872, 0.35539623], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.669634723495233, 1.224894145905216, 4.476619424342696]}, {"abc": [0.0788524, 0.76178476, 0.09291795], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.7318088114871715, 9.57882246827822, 1.578942033754634]}, {"abc": [0.16006394, 0.03998698, 0.53882667], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.2320594338921294, 0.7510955837895601, 6.416098399559749]}, {"abc": [0.84892423, 0.65804457, 0.86499893], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [10.161890679045891, 8.491119392774575, 11.078834773484678]}, {"abc": [0.32386126, 0.50338017, 0.95206508], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.276041780581604, 6.7406317432313205, 11.616218957157473]}, {"abc": [0.76197311, 0.37110705, 0.0629561], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [8.640969976830187, 4.481646066456288, 1.509184403872498]}, {"abc": [0.97160652, 0.99892504, 0.34700427], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [11.057335811412328, 12.449843907553456, 5.3333190747063774]}, {"abc": [0.45851667, 0.70060598, 0.79979065], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.635533947631936, 9.094076683210552, 10.055839967628003]}, {"abc": [0.97192305, 0.89555449, 0.82723098], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [11.463594358140885, 11.414912333636918, 10.866544613471266]}, {"abc": [0.98939348, 0.42418354, 0.90226367], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [11.870284844471493, 5.5420311034236285, 11.48180174336816]}, {"abc": [0.64062961, 0.32586941, 0.80385881], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [7.838963513105041, 4.349789597334255, 10.021824169522969]}, {"abc": [0.44855684, 0.38652283, 0.15046834], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.120915978899213, 4.806630099619958, 2.3058950578359023]}, {"abc": [0.19141045, 0.2364448, 0.23207885], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.2919031571365225, 3.038712910205342, 2.980104926776554]}, {"abc": [0.31421091, 0.89783514, 0.86041733], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.970286410045823, 11.638187627552135, 10.768949604487288]}, {"abc": [0.142179, 0.31196439, 0.50878089], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.9183938974881805, 4.1489983081381325, 6.209614887324254]}, {"abc": [0.47481759, 0.73068917, 0.48729715], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.571627791943217, 9.296990080734957, 6.446025957026183]}, {"abc": [0.7754877, 0.10014204, 0.88753811], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [9.516397051755854, 1.5293931489780588, 10.965858191384273]}, {"abc": [0.54693469, 0.85778327, 0.27158624], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [6.189590956218869, 10.753607622733448, 4.060355450541915]}, {"abc": [0.5390324, 0.10116502, 0.74659251], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [6.704637743074305, 1.5291291515839676, 9.150553731493643]}, {"abc": [0.68463342, 0.83612983, 0.66466306], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [8.073236191851931, 10.658797633433576, 8.727112501983912]}, {"abc": [0.64992697, 0.06295523, 0.41736446], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [7.730733309295513, 0.8414416289225543, 5.376339142812127]}, {"abc": [0.42431584, 0.93494007, 0.58876019], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.007865603039615, 11.926121427519814, 7.707968024645043]}, {"abc": [0.3992332, 0.2222092, 0.96716207], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.2382220688808765, 3.203917416172492, 11.685745773266017]}, {"abc": [0.91008494, 0.2871328, 0.70187491], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [10.852744078999132, 3.736405313065384, 9.01071103153995]}, {"abc": [0.57127716, 0.66002666, 0.16489451], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [6.4482494945387465, 8.21007121607915, 2.721956764049153]}, {"abc": [0.17046642, 0.10570289, 0.79213667], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.525295163930797, 1.7097560448462037, 9.41155822166409]}, {"abc": [0.87530385, 0.06644883, 0.61182246], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [10.455649410543803, 0.9303805234818245, 7.8092514686949395]}, {"abc": [0.62281645, 0.88488172, 0.91480811], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [7.543879924602104, 11.422479236032228, 11.622649119602883]}, {"abc": [0.34686602, 0.4176004, 0.7226166], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.389407284356891, 5.534451469538645, 8.911740782411409]}, {"abc": [0.67034152, 0.45425429, 0.33580315], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [7.7774111460278785, 5.696842425881403, 4.666902378830557]}, {"abc": [0.22138712, 0.79929322, 0.32394593], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.527180304469247, 10.136285204524818, 4.396183646264973]}, {"abc": [0.14032257, 0.01111619, 0.07944336], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.6616712598089325, 0.1448337549128908, 1.0351210154659722]}, {"abc": [0.14108886, 0.63844538, 0.83519328], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.054037902818546, 8.419345324748368, 10.198072039126084]}, {"abc": [0.87191539, 0.37952503, 0.44629566], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [10.190319394354376, 4.765965675740483, 6.059377929125776]}, {"abc": [0.09149561, 0.46086447, 0.14281477], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.0100094240713395, 5.830296222550373, 1.9960675303925455]}, {"abc": [0.68164947, 0.53723987, 0.63203632], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [8.108595232142076, 6.895073378539645, 8.172840075815579]}, {"abc": [0.96626256, 0.17721603, 0.02044117], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [11.004771801343654, 1.9731130898705362, 1.053185913062721]}, {"abc": [0.60752699, 0.53557376, 0.9335932], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [7.494138233520733, 7.057974489556955, 11.62898304826104]}, {"abc": [0.33797881, 0.71104161, 0.10831766], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.7217437615453726, 8.881493237053789, 1.9202922619912144]}, {"abc": [0.96303019, 0.75709567, 0.56377028], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [11.20281913992697, 9.53844677773109, 7.712099760994144]}, {"abc": [0.39300274, 0.53033445, 0.4127579], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.642417107967367, 6.766869718134708, 5.402222704612583]}, {"abc": [0.0555107, 0.55584727, 0.3824634], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.7532153873355304, 7.16087237660926, 4.815052644577588]}, {"abc": [0.48971889, 0.29951288, 0.51566875], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.9002858527934015, 3.9033094597342126, 6.539137540823484]}, {"abc": [0.61332897, 0.16017041, 0.12248169], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [7.05447028805167, 1.9096797456675172, 1.9712309212621535]}, {"abc": [0.19538146, 0.80361093, 0.6022817], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.442953798323902, 10.348654946355115, 7.62085868117131]}, {"abc": [0.84042126, 0.90807534, 0.12586137], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [9.416194675393282, 11.226035069820949, 2.608854587503856]}, {"abc": [0.75065275, 0.70048219, 0.39994777], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [8.666908086951038, 8.796770183654553, 5.614960180825387]}, {"abc": [0.88018968, 0.22108957, 0.25110986], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [10.184693252876501, 2.67157162122668, 3.7011994067447325]}, {"abc": [0.41545444, 0.99139424, 0.0837], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.499652568091223, 12.361722769387907, 1.8522199174192224]}, {"abc": [0.85313302, 0.63804631, 0.14572202], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [9.662264459498912, 7.848411051918051, 2.6940306095922053]}], "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_CaO\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 11.30528316\n_cell_length_b 12.13049363\n_cell_length_c 12.39780361\n_cell_angle_alpha 98.17917486\n_cell_angle_beta 83.34033848\n_cell_angle_gamma 89.41064481\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaO\n_chemical_formula_sum 'Ca50 O50'\n_cell_volume 1670.94770254\n_cell_formula_units_Z 50\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 Ca Ca0 1 0.38779111 0.26900102 0.53120212 1.0\n Ca Ca1 1 0.29171294 0.01202929 0.56686431 1.0\n Ca Ca2 1 0.21648432 0.97256522 0.84671956 1.0\n Ca Ca3 1 0.15489654 0.20970353 0.06017642 1.0\n Ca Ca4 1 0.51665869 0.68522279 0.21454583 1.0\n Ca Ca5 1 0.67488681 0.86462680 0.40309251 1.0\n Ca Ca6 1 0.26863914 0.47647956 0.40263867 1.0\n Ca Ca7 1 0.49390742 0.03042800 0.33514117 1.0\n Ca Ca8 1 0.35282519 0.20460717 0.82561531 1.0\n Ca Ca9 1 0.03487023 0.87910221 0.00720747 1.0\n Ca Ca10 1 0.59598718 0.47182658 0.01481556 1.0\n Ca Ca11 1 0.32203123 0.75953235 0.46102356 1.0\n Ca Ca12 1 0.19578440 0.47021855 0.64331048 1.0\n Ca Ca13 1 0.66269661 0.36418970 0.50054664 1.0\n Ca Ca14 1 0.62722251 0.10369837 0.54706808 1.0\n Ca Ca15 1 0.03323037 0.45099666 0.98860260 1.0\n Ca Ca16 1 0.04730728 0.89567117 0.66561254 1.0\n Ca Ca17 1 0.89835145 0.16506505 0.98665530 1.0\n Ca Ca18 1 0.64840668 0.64253622 0.71862645 1.0\n Ca Ca19 1 0.92292477 0.00414397 0.46726410 1.0\n Ca Ca20 1 0.99087379 0.06991088 0.21303850 1.0\n Ca Ca21 1 0.91932260 0.53919605 0.55602184 1.0\n Ca Ca22 1 0.72410574 0.58486193 0.38213529 1.0\n Ca Ca23 1 0.98697785 0.66533379 0.79117252 1.0\n Ca Ca24 1 0.22920274 0.68859895 0.12575068 1.0\n Ca Ca25 1 0.83934740 0.40581074 0.78440085 1.0\n Ca Ca26 1 0.57711954 0.15598147 0.02518662 1.0\n Ca Ca27 1 0.53065468 0.42747674 0.29237338 1.0\n Ca Ca28 1 0.54306060 0.32139321 0.73289191 1.0\n Ca Ca29 1 0.32954872 0.48696013 0.85880629 1.0\n Ca Ca30 1 0.46626351 0.75073381 0.91727208 1.0\n Ca Ca31 1 0.04997767 0.46624579 0.24966096 1.0\n Ca Ca32 1 0.51201182 0.89350157 0.66520779 1.0\n Ca Ca33 1 0.17509725 0.93674385 0.31905057 1.0\n Ca Ca34 1 0.78211514 0.64479909 0.00392843 1.0\n Ca Ca35 1 0.92049637 0.73717860 0.23020916 1.0\n Ca Ca36 1 0.71858986 0.18407027 0.29942432 1.0\n Ca Ca37 1 0.02748284 0.30775743 0.49641296 1.0\n Ca Ca38 1 0.04794547 0.71862137 0.43380306 1.0\n Ca Ca39 1 0.77785997 0.90352723 0.85275973 1.0\n Ca Ca40 1 0.78835442 0.40152636 0.14920504 1.0\n Ca Ca41 1 0.78644262 0.14202913 0.75224313 1.0\n Ca Ca42 1 0.47498752 0.59562097 0.55076263 1.0\n Ca Ca43 1 0.35132305 0.00861770 0.08154632 1.0\n Ca Ca44 1 0.11194581 0.26733103 0.76790279 1.0\n Ca Ca45 1 0.26202668 0.71743666 0.74708980 1.0\n Ca Ca46 1 0.79938477 0.80169051 0.58902191 1.0\n Ca Ca47 1 0.36987943 0.34309323 0.06764007 1.0\n Ca Ca48 1 0.22442423 0.20050663 0.32519427 1.0\n Ca Ca49 1 0.71734021 0.94502416 0.12571119 1.0\n O O50 1 0.30842509 0.05968933 0.39174044 1.0\n O O51 1 0.15577919 0.57055922 0.81769621 1.0\n O O52 1 0.21894034 0.31958526 0.49106658 1.0\n O O53 1 0.72030398 0.53280148 0.55798302 1.0\n O O54 1 0.33716842 0.35077360 0.70948359 1.0\n O O55 1 0.79326139 0.60434282 0.81846995 1.0\n O O56 1 0.02723505 0.13943966 0.38867279 1.0\n O O57 1 0.48302461 0.37489121 0.90370005 1.0\n O O58 1 0.84156068 0.82068374 0.99646086 1.0\n O O59 1 0.20378154 0.33920380 0.93545485 1.0\n O O60 1 0.50434778 0.95712537 0.49718475 1.0\n O O61 1 0.25834322 0.37067042 0.23277043 1.0\n O O62 1 0.19148724 0.08509230 0.18129275 1.0\n O O63 1 0.44475764 0.62372081 0.76447033 1.0\n O O64 1 0.00110577 0.41886796 0.66432879 1.0\n O O65 1 0.61916755 0.74759285 0.54654032 1.0\n O O66 1 0.73712768 0.07977418 0.91337929 1.0\n O O67 1 0.30436170 0.85853661 0.95851026 1.0\n O O68 1 0.85610753 0.97312635 0.66032510 1.0\n O O69 1 0.61803548 0.82367890 0.79885129 1.0\n O O70 1 0.75573806 0.04009057 0.39562294 1.0\n O O71 1 0.55688070 0.19601919 0.42771884 1.0\n O O72 1 0.36865820 0.15719244 0.99491713 1.0\n O O73 1 0.51664269 0.13589493 0.71202641 1.0\n O O74 1 0.87507558 0.82349305 0.42047830 1.0\n O O75 1 0.20919342 0.10497937 0.73231808 1.0\n O O76 1 0.06345658 0.05854164 0.98211546 1.0\n O O77 1 0.64480473 0.82349190 0.23309135 1.0\n O O78 1 0.45661889 0.61204312 0.36772695 1.0\n O O79 1 0.92536348 0.24683464 0.82639170 1.0\n O O80 1 0.13088269 0.89853588 0.49604564 1.0\n O O81 1 0.08155459 0.83004277 0.81945330 1.0\n O O82 1 0.26804152 0.62176124 0.56379560 1.0\n O O83 1 0.72772118 0.28101124 0.64981883 1.0\n O O84 1 0.43442277 0.62795521 0.04888881 1.0\n O O85 1 0.47288314 0.42069143 0.47951148 1.0\n O O86 1 0.03215991 0.88209343 0.19495976 1.0\n O O87 1 0.81781567 0.45914524 0.97805905 1.0\n O O88 1 0.66950180 0.56262904 0.17758442 1.0\n O O89 1 0.96515787 0.71579123 0.62042742 1.0\n O O90 1 0.06863521 0.47553483 0.43148715 1.0\n O O91 1 0.23038195 0.74483643 0.30323310 1.0\n O O92 1 0.72023485 0.38113498 0.32634538 1.0\n O O93 1 0.56701456 0.33396099 0.11779586 1.0\n O O94 1 0.31672424 0.86865889 0.66767513 1.0\n O O95 1 0.81711460 0.10678580 0.14652745 1.0\n O O96 1 0.91221275 0.60071258 0.33798788 1.0\n O O97 1 0.98346513 0.32959614 0.11573817 1.0\n O O98 1 0.53386455 0.03595892 0.14698442 1.0\n O O99 1 0.05844966 0.59850453 0.11714657 1.0\n", "composition": {"Ca": 50.0, "O": 50.0}, "description": "", "elements": ["Ca", "O"], "formula": "CaO", "identifiers": {"materials_project_id": "mp-1245200"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 1.9973999999999998, "density": 2.786404189722353, "energy_above_hull": 0.3415031995999991, "formation_energy_per_atom": -2.9645161929000006, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0, "volume": 1670.947702542987}, "record_id": "mp-1245200", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 11.305283156542444, "alpha": 98.17917486493252, "b": 12.130493633487923, "beta": 83.34033848096786, "c": 12.397803607434296, "gamma": 89.41064481089484, "matrix": [[11.28435357, 0.09141113, 0.68149524], [0.08231998, 12.09560815, -0.91562148], [0.70143171, -0.8388463, 12.34948844]], "pbc": [true, true, true], "volume": 1670.947702542987}, "properties": {}, "sites": [{"abc": [0.38779111, 0.26900102, 0.53120212], "label": "Ca", "properties": {"magmom": 0.0}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [4.770718166516367, 2.8435824205252107, 6.578049123768899]}, {"abc": [0.29171294, 0.01202929, 0.56686431], "label": "Ca", "properties": {"magmom": 0.0}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [3.6903988091176805, -0.3033446414018174, 7.188270947136833]}, {"abc": [0.21648432, 0.97256522, 0.84671956], "label": "Ca", "properties": {"magmom": -0.0}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [3.116863107561366, 11.073289307713397, 9.713584845623599]}, {"abc": [0.15489654, 0.20970353, 0.06017642], "label": "Ca", "properties": {"magmom": 0.0}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [1.8073797637074553, 2.500172227042014, 0.65670020135323]}, {"abc": [0.51665869, 0.68522279, 0.21454583], "label": "Ca", "properties": {"magmom": 0.0}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [6.037056107751638, 8.15544374229103, 2.3742269802653118]}, {"abc": [0.67488681, 0.8646268, 0.40309251], "label": "Ca", "properties": {"magmom": -0.0}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [7.969579313230367, 10.181746474141404, 4.646247570785705]}, {"abc": [0.26863914, 0.47647956, 0.40263867], "label": "Ca", "properties": {"magmom": -0.0}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [3.3530663571605643, 5.450114698027622, 4.7191829759327195]}, {"abc": [0.49390742, 0.030428, 0.33514117], "label": "Ca", "properties": {"magmom": -0.0}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [5.811009434442431, 0.13206186973361356, 4.447557030020316]}, {"abc": [0.35282519, 0.20460717, 0.82561531], "label": "Ca", "properties": {"magmom": -0.0}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [4.577360209200165, 1.8145359542939472, 10.249032694455101]}, {"abc": [0.03487023, 0.87910221, 0.00720747], "label": "Ca", "properties": {"magmom": 0.0}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [0.4709112287392506, 10.63041742354481, -0.6921524033821188]}, {"abc": [0.59598718, 0.47182658, 0.01481556], "label": "Ca", "properties": {"magmom": -0.0}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [6.774562920521707, 5.749081310335513, 0.15711246174021112]}, {"abc": [0.32203123, 0.75953235, 0.46102356], "label": "Ca", "properties": {"magmom": -0.0}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [4.019815491804432, 8.829715013959413, 5.217423740749114]}, {"abc": [0.1957844, 0.47021855, 0.64331048], "label": "Ca", "properties": {"magmom": -0.0}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [2.699247144769258, 5.165837583002331, 7.647439268082653]}, {"abc": [0.66269661, 0.3641897, 0.50054664], "label": "Ca", "properties": {"magmom": 0.0}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [7.85918223133056, 4.045792052491892, 6.299659617525222]}, {"abc": [0.62722251, 0.10369837, 0.54706808], "label": "Ca", "properties": {"magmom": -0.0}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [7.4700679164881105, 0.8527239329581477, 7.0885116298258595]}, {"abc": [0.03323037, 0.45099666, 0.9886026], "label": "Ca", "properties": {"magmom": 0.0}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [1.1055464926016336, 4.628830868810417, 11.818440490128125]}, {"abc": [0.04730728, 0.89567117, 0.66561254], "label": "Ca", "properties": {"magmom": 0.0}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [1.0744454488856097, 10.279665299081458, 7.432118292117653]}, {"abc": [0.89835145, 0.16506505, 0.9866553], "label": "Ca", "properties": {"magmom": 0.0}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [10.84297485779644, 1.2510293374614059, 12.645773353259555]}, {"abc": [0.64840668, 0.64253622, 0.71862645], "label": "Ca", "properties": {"magmom": 0.0}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [7.873811182724253, 7.228320787955906, 8.728235138247435]}, {"abc": [0.92292477, 0.00414397, 0.4672641], "label": "Ca", "properties": {"magmom": 0.0}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [10.742704411403059, -0.25747332797178446, 6.3956471310656235]}, {"abc": [0.99087379, 0.06991088, 0.2130385], "label": "Ca", "properties": {"magmom": 0.0}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [11.336557211200148, 0.7574849452504046, 3.242180360936997]}, {"abc": [0.9193226, 0.53919605, 0.55602184], "label": "Ca", "properties": {"magmom": 0.0}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [10.808359221372308, 6.139523591325154, 6.999399776080799]}, {"abc": [0.72410574, 0.58486193, 0.38213529], "label": "Ca", "properties": {"magmom": 0.0}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [8.4872528245229, 6.819899276949689, 4.6771378154954695]}, {"abc": [0.98697785, 0.66533379, 0.79117252], "label": "Ca", "properties": {"magmom": 0.0}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [11.74713078305316, 7.474165432284185, 9.834002687052294]}, {"abc": [0.22920274, 0.68859895, 0.12575068], "label": "Ca", "properties": {"magmom": -0.0}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [2.7312957236708657, 8.244489260523453, 1.0786611555616505]}, {"abc": [0.8393474, 0.40581074, 0.78440085], "label": "Ca", "properties": {"magmom": 0.0}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [10.055102791201756, 4.327261637658738, 9.887391456848855]}, {"abc": [0.57711954, 0.15598147, 0.02518662], "label": "Ca", "properties": {"magmom": -0.0}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [6.542928026942248, 1.9183181860809548, 0.5615261075396868]}, {"abc": [0.53065468, 0.42747674, 0.29237338], "label": "Ca", "properties": {"magmom": 0.0}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [6.228364869274354, 4.9738425561865265, 3.5808934296330754]}, {"abc": [0.5430606, 0.32139321, 0.73289191], "label": "Ca", "properties": {"magmom": 0.0}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [6.668618528632145, 3.322304446331706, 9.126658857643914]}, {"abc": [0.32954872, 0.48696013, 0.85880629], "label": "Ca", "properties": {"magmom": 0.0}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [4.361224787736784, 5.199796859255086, 10.384533079650787]}, {"abc": [0.46626351, 0.75073381, 0.91727208], "label": "Ca", "properties": {"magmom": 0.0}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [5.966686419463412, 8.353753374642114, 10.958209308747211]}, {"abc": [0.04997767, 0.46624579, 0.24966096], "label": "Ca", "properties": {"magmom": -0.0}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [0.7774671570857078, 5.434667720166207, 2.690340023367024]}, {"abc": [0.51201182, 0.89350157, 0.66520779], "label": "Ca", "properties": {"magmom": 0.0}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [6.317873277916587, 10.296241357796676, 7.74580030105096]}, {"abc": [0.17509725, 0.93674385, 0.31905057], "label": "Ca", "properties": {"magmom": 0.0}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [2.27676420002338, 11.078857993847379, 3.2017364780846025]}, {"abc": [0.78211514, 0.64479909, 0.00392843], "label": "Ca", "properties": {"magmom": 0.0}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [8.881499145775384, 7.8674358078837825, -0.008870051174170383]}, {"abc": [0.92049637, 0.7371786, 0.23020916], "label": "Ca", "properties": {"magmom": -0.0}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [10.609367031346434, 8.80765699341608, 2.795302694038061]}, {"abc": [0.71858986, 0.18407027, 0.29942432], "label": "Ca", "properties": {"magmom": 0.0}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [8.334000425794985, 2.0409579861318266, 4.018914054555728]}, {"abc": [0.02748284, 0.30775743, 0.49641296], "label": "Ca", "properties": {"magmom": 0.0}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [0.6836604605491519, 3.3086113412230156, 5.867386222090268]}, {"abc": [0.04794547, 0.71862137, 0.43380306], "label": "Ca", "properties": {"magmom": 0.0}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [0.9044737545448331, 8.332651157517569, 4.731935321932162]}, {"abc": [0.77785997, 0.90352723, 0.85275973], "label": "Ca", "properties": {"magmom": 0.0}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [9.450177988565686, 10.284482041474892, 10.233965355121164]}, {"abc": [0.78835442, 0.40152636, 0.14920504], "label": "Ca", "properties": {"magmom": 0.0}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [9.03378080202477, 4.803609785083176, 2.0122195413304858]}, {"abc": [0.78644262, 0.14202913, 0.75224313], "label": "Ca", "properties": {"magmom": 0.0}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [9.413835606749823, 1.1588019446388511, 9.695729817853833]}, {"abc": [0.47498752, 0.59562097, 0.55076263], "label": "Ca", "properties": {"magmom": 0.0}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [5.795280996720424, 6.785811810628235, 6.579975112237967]}, {"abc": [0.35132305, 0.0086177, 0.08154632], "label": "Ca", "properties": {"magmom": 0.0}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [4.022362097064242, 0.06794633053918551, 1.238589771213627]}, {"abc": [0.11194581, 0.26733103, 0.76790279], "label": "Ca", "properties": {"magmom": 0.0}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [1.8238741528664923, 2.599612064055583, 9.314723131463166]}, {"abc": [0.26202668, 0.71743666, 0.7470898], "label": "Ca", "properties": {"magmom": 0.0}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [3.5398935493332733, 8.075091352215988, 8.74784636747946]}, {"abc": [0.79938477, 0.80169051, 0.58902191], "label": "Ca", "properties": {"magmom": -0.0}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [9.499694175461286, 9.275908081841713, 7.084851132867061]}, {"abc": [0.36987943, 0.34309323, 0.06764007], "label": "Ca", "properties": {"magmom": 0.0}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [4.24953858418642, 4.12699274320664, 0.7732478024341235]}, {"abc": [0.22442423, 0.20050663, 0.32519427], "label": "Ca", "properties": {"magmom": 0.0}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [2.7770896356547707, 2.1729764902500133, 3.9853387452944915]}, {"abc": [0.71734021, 0.94502416, 0.12571119], "label": "Ca", "properties": {"magmom": -0.0}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [8.260692744536602, 11.390762444233344, 1.1760484062442873]}, {"abc": [0.30842509, 0.05968933, 0.39174044], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.7600705565762373, 0.42156221375891917, 4.993331433317278]}, {"abc": [0.15577919, 0.57055922, 0.81769621], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.378393933228243, 6.229579262995506, 9.681876391858824]}, {"abc": [0.21894034, 0.31958526, 0.49106658], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.8413581304407605, 3.473662275671199, 5.921008723786932]}, {"abc": [0.72030398, 0.53280148, 0.55798302], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [8.563411979245343, 6.042339732785535, 6.893844109265554]}, {"abc": [0.33716842, 0.3507736, 0.70948359], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.331257627405426, 3.678493276855138, 8.670362223606093]}, {"abc": [0.79326139, 0.60434282, 0.81846995], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [9.57529226365732, 6.695836369812569, 10.09493978009739]}, {"abc": [0.02723505, 0.13943966, 0.38867279], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.5914360234392062, 1.3630603428231585, 4.690796736123812]}, {"abc": [0.48302461, 0.37489121, 0.90370005], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [6.115365390559319, 3.8206255572049557, 11.146153848681086]}, {"abc": [0.84156068, 0.82068374, 0.99646086], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [10.262976177770621, 9.16771944133303, 12.127865808442888]}, {"abc": [0.20378154, 0.3392038, 0.93545485], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.9836238934943156, 3.336801308895955, 11.380682720349178]}, {"abc": [0.50434778, 0.95712537, 0.49718475], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [6.11877036245889, 11.206054838472632, 5.60732338621891]}, {"abc": [0.25834322, 0.37067042, 0.23277043], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.1090223792056224, 4.311840984829053, 2.71126161062248]}, {"abc": [0.19148724, 0.0850923, 0.18129275], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.2949790003807036, 0.8946704298169013, 2.2914580252989434]}, {"abc": [0.44475764, 0.62372081, 0.76447033], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.606370878139724, 6.943665203428856, 9.17282554651262]}, {"abc": [0.00110577, 0.41886796, 0.66432879], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.5129403809088706, 4.509294042960117, 7.821349787995941]}, {"abc": [0.61916755, 0.74759285, 0.54654032], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [7.431808092972344, 8.640725649513742, 6.486941030166944]}, {"abc": [0.73712768, 0.07977418, 0.91337929], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [8.96524957351922, 0.2661140580375184, 11.709073035625265]}, {"abc": [0.3043617, 0.85853661, 0.95851026], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.177529243255082, 9.608301678802054, 11.25843786379732]}, {"abc": [0.85610753, 0.97312635, 0.6603251], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [10.203900768177775, 11.294901499826434, 7.847095006901003]}, {"abc": [0.61803548, 0.8236789, 0.79885129], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [7.602275732079491, 9.3492790885632, 9.53241491544243]}, {"abc": [0.75573806, 0.04009057, 0.39562294], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [8.80881820558589, 0.22213585586463125, 5.364065027668205]}, {"abc": [0.5568807, 0.19601919, 0.42771884], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [6.600190568249933, 2.0630860398082977, 5.4821410355918765]}, {"abc": [0.3686582, 0.15719244, 0.99491713], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.870875977600917, 1.100455067721033, 12.394027629622334]}, {"abc": [0.51664269, 0.13589493, 0.71202641], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [6.340603553567067, 1.0936779954200362, 9.0208231363544]}, {"abc": [0.87507558, 0.82349305, 0.4204783], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [10.237388989585853, 9.687924228466272, 5.035043822320377]}, {"abc": [0.20919342, 0.10497937, 0.73231808], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.882925538554639, 0.6746096184335261, 9.090196617203448]}, {"abc": [0.06345658, 0.05854164, 0.98211546], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.4097725582221945, -0.1099465442116967, 12.118266894173535]}, {"abc": [0.64480473, 0.8234919, 0.23309135], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [7.507492057883257, 9.824049849588125, 2.563983414267467]}, {"abc": [0.45661889, 0.61204312, 0.36772695], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.460967722250059, 7.136307407719889, 4.2920234907723245]}, {"abc": [0.92536348, 0.24683464, 0.8263917], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [11.04210545497454, 2.3769879847581388, 10.610138454559715]}, {"abc": [0.13088269, 0.89853588, 0.49604564], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.8988361473268303, 10.46419599804063, 5.392387074847094]}, {"abc": [0.08155459, 0.83004277, 0.8194533], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.563410462526074, 9.359931722161374, 9.415403130824304]}, {"abc": [0.26804152, 0.62176124, 0.5637956], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.4713227677602774, 7.072144447111944, 6.575958317949793]}, {"abc": [0.72772118, 0.28101124, 0.64981883], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [8.690799468271287, 2.9204255389585105, 8.263568721931073]}, {"abc": [0.43442277, 0.62795521, 0.04888881], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.9881655574650505, 7.594201034834489, 0.32483956508906037]}, {"abc": [0.47288314, 0.42069143, 0.47951148], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.707156416536612, 4.729509040722979, 5.858794978333629]}, {"abc": [0.03215991, 0.88209343, 0.19495976], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.5722686665730997, 10.508854981358365, 1.6219064360941267]}, {"abc": [0.81781567, 0.45914524, 0.97805905], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [9.952359634262812, 4.807957146230097, 12.215463173731038]}, {"abc": [0.6695018, 0.56262904, 0.17758442], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [7.725773981661605, 6.717574284071064, 2.1341837974897575]}, {"abc": [0.96515787, 0.71579123, 0.62042742], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [11.385294041827361, 8.225713161126071, 7.664317920018942]}, {"abc": [0.06863521, 0.47553483, 0.43148715], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.1163087641536298, 5.3962055881857065, 4.940010235008797]}, {"abc": [0.23038195, 0.74483643, 0.3032331], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.873723611828534, 8.775943103533479, 3.2197896309877656]}, {"abc": [0.72023485, 0.38113498, 0.32634538], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [8.387668722710815, 4.402143237306873, 4.172059745247151]}, {"abc": [0.56701456, 0.33396099, 0.11779586], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [6.508510187906279, 3.9924800927658035, 1.5353544790744875]}, {"abc": [0.31672424, 0.86865889, 0.66767513], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.113864798961531, 9.975832857728225, 7.665929623086158]}, {"abc": [0.8171146, 0.1067858, 0.14652745], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [9.332179658344847, 1.243418552428833, 2.268623388113198]}, {"abc": [0.91221275, 0.60071258, 0.33798788], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [10.580257266261041, 7.065850494150591, 4.245620722358199]}, {"abc": [0.98346513, 0.32959614, 0.11573817], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [11.206083020834262, 3.979478880368167, 1.797748691773649]}, {"abc": [0.53386455, 0.03595892, 0.14698442], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [6.130376011328123, 0.36044883072499345, 2.1460837857302453]}, {"abc": [0.05844966, 0.59850453, 0.11714657], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.7910058293415303, 7.146351253546445, 0.9385297735249649]}], "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_CaO\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 12.08329920\n_cell_length_b 11.73812587\n_cell_length_c 11.81033359\n_cell_angle_alpha 87.31984067\n_cell_angle_beta 86.93998073\n_cell_angle_gamma 98.08408244\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaO\n_chemical_formula_sum 'Ca50 O50'\n_cell_volume 1653.61447638\n_cell_formula_units_Z 50\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 Ca Ca0 1 0.54980112 0.15044751 0.71031644 1.0\n Ca Ca1 1 0.04425345 0.14568693 0.65541228 1.0\n Ca Ca2 1 0.09308514 0.01147996 0.42250995 1.0\n Ca Ca3 1 0.12776757 0.19904914 0.93236760 1.0\n Ca Ca4 1 0.62833447 0.16224864 0.40048237 1.0\n Ca Ca5 1 0.93217533 0.71601055 0.94716502 1.0\n Ca Ca6 1 0.99071504 0.60754463 0.67621122 1.0\n Ca Ca7 1 0.26231935 0.81447022 0.36992211 1.0\n Ca Ca8 1 0.22099091 0.41840271 0.74794183 1.0\n Ca Ca9 1 0.15003827 0.92118034 0.92435789 1.0\n Ca Ca10 1 0.56057600 0.72575516 0.01152953 1.0\n Ca Ca11 1 0.04277915 0.63124493 0.41276929 1.0\n Ca Ca12 1 0.96156160 0.40029631 0.92101040 1.0\n Ca Ca13 1 0.30391116 0.16415189 0.67916903 1.0\n Ca Ca14 1 0.75982544 0.92517224 0.21940574 1.0\n Ca Ca15 1 0.20928529 0.35844751 0.11252424 1.0\n Ca Ca16 1 0.28174221 0.65259086 0.57801231 1.0\n Ca Ca17 1 0.72075715 0.50418822 0.92883365 1.0\n Ca Ca18 1 0.47282061 0.36464642 0.55934253 1.0\n Ca Ca19 1 0.06776447 0.87668861 0.66940297 1.0\n Ca Ca20 1 0.45420536 0.02173436 0.16406038 1.0\n Ca Ca21 1 0.83369858 0.40489615 0.45437176 1.0\n Ca Ca22 1 0.53945524 0.80897176 0.33868055 1.0\n Ca Ca23 1 0.84457787 0.37712032 0.18987656 1.0\n Ca Ca24 1 0.51026719 0.73296598 0.76253162 1.0\n Ca Ca25 1 0.65096643 0.98051549 0.98750659 1.0\n Ca Ca26 1 0.82961928 0.24298287 0.71556345 1.0\n Ca Ca27 1 0.39284821 0.94306262 0.88911761 1.0\n Ca Ca28 1 0.45152241 0.45697762 0.85825627 1.0\n Ca Ca29 1 0.22922744 0.66317227 0.86762905 1.0\n Ca Ca30 1 0.91456304 0.03259390 0.95132408 1.0\n Ca Ca31 1 0.06043643 0.57987307 0.14429935 1.0\n Ca Ca32 1 0.71845063 0.58498040 0.65164509 1.0\n Ca Ca33 1 0.28371752 0.74864304 0.11293254 1.0\n Ca Ca34 1 0.01728402 0.86444661 0.17209846 1.0\n Ca Ca35 1 0.81172193 0.80353051 0.46600493 1.0\n Ca Ca36 1 0.60718916 0.53090779 0.37333423 1.0\n Ca Ca37 1 0.96189113 0.15638654 0.21164924 1.0\n Ca Ca38 1 0.80518272 0.62706686 0.20612054 1.0\n Ca Ca39 1 0.39447838 0.22038865 0.94930070 1.0\n Ca Ca40 1 0.67242458 0.23630363 0.99265588 1.0\n Ca Ca41 1 0.59498226 0.92831042 0.57626659 1.0\n Ca Ca42 1 0.11304271 0.33669235 0.46033455 1.0\n Ca Ca43 1 0.21400562 0.07286968 0.17166903 1.0\n Ca Ca44 1 0.84047593 0.09194334 0.47437280 1.0\n Ca Ca45 1 0.31956462 0.92054672 0.61053867 1.0\n Ca Ca46 1 0.79855977 0.83587770 0.75212159 1.0\n Ca Ca47 1 0.35498459 0.18420588 0.36905971 1.0\n Ca Ca48 1 0.31528168 0.54045606 0.31233043 1.0\n Ca Ca49 1 0.50945662 0.34772730 0.18709433 1.0\n O O50 1 0.38393277 0.72198023 0.26969224 1.0\n O O51 1 0.92560270 0.95475869 0.57401522 1.0\n O O52 1 0.19503853 0.28699451 0.61844438 1.0\n O O53 1 0.57835512 0.88772542 0.14627857 1.0\n O O54 1 0.11003029 0.73340930 0.00982828 1.0\n O O55 1 0.69636508 0.71710281 0.33040476 1.0\n O O56 1 0.25813762 0.09452469 0.86133800 1.0\n O O57 1 0.78602735 0.09207321 0.07040549 1.0\n O O58 1 0.53188102 0.09983590 0.94349198 1.0\n O O59 1 0.88143473 0.53067831 0.04087447 1.0\n O O60 1 0.67811498 0.97073984 0.40141840 1.0\n O O61 1 0.45562296 0.17483801 0.53118586 1.0\n O O62 1 0.23265394 0.53787426 0.14956740 1.0\n O O63 1 0.84836367 0.64958168 0.78524210 1.0\n O O64 1 0.08702674 0.52163088 0.80000444 1.0\n O O65 1 0.70680575 0.12026596 0.61628007 1.0\n O O66 1 0.46769239 0.96751547 0.71083655 1.0\n O O67 1 0.22470458 0.83081064 0.77190140 1.0\n O O68 1 0.65635311 0.43879479 0.53098441 1.0\n O O69 1 0.43607736 0.41538844 0.36489117 1.0\n O O70 1 0.85429946 0.79811262 0.10320585 1.0\n O O71 1 0.97032199 0.89553865 0.84230786 1.0\n O O72 1 0.67706009 0.76782302 0.61754867 1.0\n O O73 1 0.44684499 0.30103877 0.74659452 1.0\n O O74 1 0.17607327 0.03399727 0.59434606 1.0\n O O75 1 0.26328574 0.35536245 0.92339603 1.0\n O O76 1 0.06075442 0.04331573 0.06244309 1.0\n O O77 1 0.65207208 0.84724681 0.87055176 1.0\n O O78 1 0.11619520 0.74331436 0.26178134 1.0\n O O79 1 0.30026826 0.94548094 0.07075435 1.0\n O O80 1 0.41524256 0.80522837 0.50721179 1.0\n O O81 1 0.93147304 0.51205106 0.29698316 1.0\n O O82 1 0.87857700 0.61085657 0.52992214 1.0\n O O83 1 0.93451406 0.96639567 0.30838815 1.0\n O O84 1 0.35747547 0.57663110 0.73043667 1.0\n O O85 1 0.94193827 0.27535547 0.55594487 1.0\n O O86 1 0.01938570 0.31625776 0.08408622 1.0\n O O87 1 0.59178688 0.59985950 0.85608163 1.0\n O O88 1 0.68187636 0.45828692 0.22419619 1.0\n O O89 1 0.13664137 0.75778620 0.54112731 1.0\n O O90 1 0.12033792 0.19162635 0.32772303 1.0\n O O91 1 0.39916605 0.74733158 0.94138177 1.0\n O O92 1 0.81646857 0.23805585 0.33560253 1.0\n O O93 1 0.33475390 0.23016574 0.13996109 1.0\n O O94 1 0.18535581 0.52837758 0.45958102 1.0\n O O95 1 0.78221797 0.34696556 0.85828822 1.0\n O O96 1 0.27455505 0.00148492 0.33403597 1.0\n O O97 1 0.97582355 0.19210815 0.82572808 1.0\n O O98 1 0.52044969 0.17081651 0.26259612 1.0\n O O99 1 0.55546249 0.36735781 0.99635839 1.0\n", "composition": {"Ca": 50.0, "O": 50.0}, "description": "", "elements": ["Ca", "O"], "formula": "CaO", "identifiers": {"materials_project_id": "mp-1245305"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 2.4659000000000004, "density": 2.8156113445294504, "energy_above_hull": 0.29537831589999897, "formation_energy_per_atom": -3.010641076600001, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0, "volume": 1653.6144763796674}, "record_id": "mp-1245305", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 12.083299201457516, "alpha": 87.31984067010451, "b": 11.738125870315306, "beta": 86.93998073182172, "c": 11.810333588681006, "gamma": 98.08408243971448, "matrix": [[12.04837101, -0.85456048, 0.33556219], [-0.83340008, 11.70486932, 0.2916804], [0.32362767, 0.28275581, 11.80251218]], "pbc": [true, true, true], "volume": 1653.6144763796674}, "properties": {}, "sites": [{"abc": [0.54980112, 0.15044751, 0.71031644], "label": "Ca", "properties": {"magmom": 0.0}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [6.7287029630436255, 1.491976235406172, 8.611893492541697]}, {"abc": [0.04425345, 0.14568693, 0.65541228], "label": "Ca", "properties": {"magmom": 0.0}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [0.6238760340213177, 1.8527508579236784, 7.792855224235797]}, {"abc": [0.09308514, 0.01147996, 0.42250995], "label": "Ca", "properties": {"magmom": -0.0}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [1.2486928133257111, 0.17429169282486953, 5.021263163805832]}, {"abc": [0.12776757, 0.19904914, 0.9323676], "label": "Ca", "properties": {"magmom": 0.0}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [1.6752434711777067, 2.484291411966507, 11.105212653612403]}, {"abc": [0.62833447, 0.16224864, 0.40048237], "label": "Ca", "properties": {"magmom": -0.0}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [7.564795959655002, 1.4753880391840488, 4.984868088820612]}, {"abc": [0.93217533, 0.71601055, 0.94716502], "label": "Ca", "properties": {"magmom": -0.0}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [10.940999781086441, 7.852026134476135, 11.700575723846939]}, {"abc": [0.99071504, 0.60754463, 0.67621122], "label": "Ca", "properties": {"magmom": -0.0}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [11.649015285417878, 6.4558072313343215, 8.49064652948725]}, {"abc": [0.26231935, 0.81447022, 0.36992211], "label": "Ca", "properties": {"magmom": -0.0}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [2.6014583359372097, 9.413697366332322, 4.691599664049365]}, {"abc": [0.22099091, 0.41840271, 0.74794183], "label": "Ca", "properties": {"magmom": -0.0}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [2.5559382932697385, 4.919983843533153, 9.023788622050066]}, {"abc": [0.15003827, 0.92118034, 0.92435789], "label": "Ca", "properties": {"magmom": -0.0}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [1.3391527637949416, 10.91544628774044, 11.228782675912448]}, {"abc": [0.560576, 0.72575516, 0.01152953], "label": "Ca", "properties": {"magmom": -0.0}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [6.152914493827442, 8.01908325207328, 0.5358740838469793]}, {"abc": [0.04277915, 0.63124493, 0.41276929], "label": "Ca", "properties": {"magmom": -0.0}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [0.1229230591011014, 7.468794958541632, 5.070191411695663]}, {"abc": [0.9615616, 0.40029631, 0.9210104], "label": "Ca", "properties": {"magmom": 0.0}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [11.549708378789278, 4.1241244970530655, 11.309658768041901]}, {"abc": [0.30391116, 0.16415189, 0.67916903], "label": "Ca", "properties": {"magmom": -0.0}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [3.7446281022163808, 1.8537049435186221, 8.16576173220478]}, {"abc": [0.75982544, 0.92517224, 0.21940574], "label": "Ca", "properties": {"magmom": -0.0}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [8.45462595354754, 10.241741622701415, 3.114362216408123]}, {"abc": [0.20928529, 0.35844751, 0.11252424], "label": "Ca", "properties": {"magmom": -0.0}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [2.259232594955363, 4.048551207375889, 1.5028490564882324]}, {"abc": [0.28174221, 0.65259086, 0.57801231], "label": "Ca", "properties": {"magmom": -0.0}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [3.0377261774426807, 7.561161316416575, 7.10688732504912]}, {"abc": [0.72075715, 0.50418822, 0.92883365], "label": "Ca", "properties": {"magmom": -0.0}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [8.56435531839426, 5.548159762776986, 11.351491136715904]}, {"abc": [0.47282061, 0.36464642, 0.55934253], "label": "Ca", "properties": {"magmom": -0.0}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [5.573840494570607, 4.022242236807941, 6.86666795612992]}, {"abc": [0.06776447, 0.87668861, 0.66940297], "label": "Ca", "properties": {"magmom": -0.0}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [0.3024564416191058, 10.392894355371055, 8.179088785150809]}, {"abc": [0.45420536, 0.02173436, 0.16406038], "label": "Ca", "properties": {"magmom": 0.0}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [5.50741575316658, -0.0873590812705298, 2.095078265335311]}, {"abc": [0.83369858, 0.40489615, 0.45437176], "label": "Ca", "properties": {"magmom": 0.0}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [9.854316592551072, 4.155286920260925, 5.7605862239431875]}, {"abc": [0.53945524, 0.80897176, 0.33868055], "label": "Ca", "properties": {"magmom": -0.0}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [5.93496614257767, 9.103675498783984, 4.414263304790979]}, {"abc": [0.84457787, 0.37712032, 0.18987656], "label": "Ca", "properties": {"magmom": -0.0}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [9.92294472843834, 3.7460898940548186, 2.6344274175649645]}, {"abc": [0.51026719, 0.73296598, 0.76253162], "label": "Ca", "properties": {"magmom": -0.0}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [5.783810844462808, 8.358827082954793, 9.384806918679471]}, {"abc": [0.65096643, 0.98051549, 0.98750659], "label": "Ca", "properties": {"magmom": -0.0}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [7.3455078327193, 11.199738717536869, 12.159495427501945]}, {"abc": [0.82961928, 0.24298287, 0.71556345], "label": "Ca", "properties": {"magmom": 0.0}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [10.024635071253105, 2.3374526131256386, 8.794708537365592]}, {"abc": [0.39284821, 0.94306262, 0.88911761], "label": "Ca", "properties": {"magmom": -0.0}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [4.234975582221651, 10.95411534277289, 10.900719309389318]}, {"abc": [0.45152241, 0.45697762, 0.85825627], "label": "Ca", "properties": {"magmom": 0.0}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [5.337019806866116, 5.205687063655691, 10.414385343962696]}, {"abc": [0.22922744, 0.66317227, 0.86762905], "label": "Ca", "properties": {"magmom": -0.0}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [2.4899181877965466, 7.8117832006544665, 10.510556845103832]}, {"abc": [0.91456304, 0.0325939, 0.95132408], "label": "Ca", "properties": {"magmom": -0.0}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [11.299705854511252, -0.13104967951060625, 11.544413819712313]}, {"abc": [0.06043643, 0.57987307, 0.14429935], "label": "Ca", "properties": {"magmom": -0.0}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [0.2915935306550632, 6.77649340149865, 1.8925126257544929]}, {"abc": [0.71845063, 0.5849804, 0.65164509], "label": "Ca", "properties": {"magmom": 0.0}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [8.379527412593445, 6.417416056787698, 8.102761295636038]}, {"abc": [0.28371752, 0.74864304, 0.11293254], "label": "Ca", "properties": {"magmom": -0.0}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [2.830962868357034, 8.552247502274982, 1.6464570525853222]}, {"abc": [0.01728402, 0.86444661, 0.17209846], "label": "Ca", "properties": {"magmom": 0.0}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [-0.45648976480508036, 10.152126203196529, 2.2891361668958905]}, {"abc": [0.81172193, 0.80353051, 0.46600493], "label": "Ca", "properties": {"magmom": -0.0}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [9.261076667981222, 8.84331973350177, 6.006786151335878]}, {"abc": [0.60718916, 0.53090779, 0.37333423], "label": "Ca", "properties": {"magmom": 0.0}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [6.994002965257773, 5.800888865503983, 4.764886917610098]}, {"abc": [0.96189113, 0.15638654, 0.21164924], "label": "Ca", "properties": {"magmom": -0.0}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [11.52738420091969, 1.0683349206384947, 2.866381915653934]}, {"abc": [0.80518272, 0.62706686, 0.20612054], "label": "Ca", "properties": {"magmom": -0.0}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [9.24524888021094, 6.709940099757167, 2.8858321733230783]}, {"abc": [0.39447838, 0.22038865, 0.9493007], "label": "Ca", "properties": {"magmom": -0.0}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [4.876369932793041, 2.5109350024608625, 11.40078815292044]}, {"abc": [0.67242458, 0.23630363, 0.99265588], "label": "Ca", "properties": {"magmom": -0.0}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [8.225936261493336, 2.471954854543696, 12.010398516243102]}, {"abc": [0.59498226, 0.92831042, 0.57626659], "label": "Ca", "properties": {"magmom": 0.0}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [6.581408848375994, 10.520246555228617, 7.271816952208584]}, {"abc": [0.11304271, 0.33669235, 0.46033455], "label": "Ca", "properties": {"magmom": 0.0}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [1.2303580764674478, 3.9745003938318364, 5.5692435519058945]}, {"abc": [0.21400562, 0.07286968, 0.17166903], "label": "Ca", "properties": {"magmom": -0.0}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [2.573246359033562, 0.7185897520698844, 2.1191926694335654]}, {"abc": [0.84047593, 0.09194334, 0.4743728], "label": "Ca", "properties": {"magmom": -0.0}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [10.203260406678698, 0.4920789306810506, 5.907640763762327]}, {"abc": [0.31956462, 0.92054672, 0.61053867], "label": "Ca", "properties": {"magmom": -0.0}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [3.280636600554928, 10.674425121668586, 7.581629328278007]}, {"abc": [0.79855977, 0.8358777, 0.75212159], "label": "Ca", "properties": {"magmom": -0.0}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [9.168131198298449, 9.314088375041212, 9.388699833970144]}, {"abc": [0.35498459, 0.18420588, 0.36905971], "label": "Ca", "properties": {"magmom": 0.0}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [4.24290678206244, 1.9571037289920137, 4.528680373619672]}, {"abc": [0.31528168, 0.54045606, 0.31233043], "label": "Ca", "properties": {"magmom": -0.0}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [3.4492932989866105, 6.144853535428371, 3.949720755030541]}, {"abc": [0.50945662, 0.3477273, 0.18709433], "label": "Ca", "properties": {"magmom": -0.0}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [5.908875313710514, 3.687643120595616, 2.4805627257060574]}, {"abc": [0.38393277, 0.72198023, 0.26969224], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.11134594566486, 8.198847519326529, 3.5224667508439422]}, {"abc": [0.9256027, 0.95475869, 0.57401522], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [10.542075977024169, 10.546648349466524, 7.36390329123997]}, {"abc": [0.19503853, 0.28699451, 0.61844438], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.310861036815449, 3.3674297568989866, 7.448355557338334]}, {"abc": [0.57835512, 0.88772542, 0.14627857], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [6.27574641802707, 9.93783171973045, 2.1794608203586634]}, {"abc": [0.11003029, 0.7334093, 0.00982828], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.7176430903216565, 8.493211480408045, 0.3668415174749055]}, {"abc": [0.69636508, 0.71710281, 0.33040476], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [7.899359425661816, 7.891932468576407, 4.342444829976227]}, {"abc": [0.25813762, 0.09452469, 0.861338], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.3101137432128813, 1.1293532593840332, 10.280144460574505]}, {"abc": [0.78602735, 0.09207321, 0.07040549], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [9.416400480911175, 0.42590454276718615, 1.1215786629518487]}, {"abc": [0.53188102, 0.0998359, 0.94349198], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [6.630436726241445, 0.9808195022239022, 11.343174920819312]}, {"abc": [0.88143473, 0.53067831, 0.04087447], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [10.190813411619498, 5.46983847742415, 0.9329860600990273]}, {"abc": [0.67811498, 0.97073984, 0.4014184], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [7.491076307650672, 10.896396092954623, 5.2484410878638545]}, {"abc": [0.45562296, 0.17483801, 0.53118586], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.515710893442096, 1.8072945719270788, 6.473214241457662]}, {"abc": [0.23265394, 0.53787426, 0.1495674], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.4032406839142966, 6.139222112588007, 2.000228305155965]}, {"abc": [0.84836367, 0.64958168, 0.7852421], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [9.934164894695579, 7.100322378047898, 9.741978464775487]}, {"abc": [0.08702674, 0.52163088, 0.80000444], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.872706807095192, 6.257457574405163, 9.623414534347793]}, {"abc": [0.70680575, 0.12026596, 0.61628007], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [8.61507353043757, 0.977945854837294, 7.545909541160029]}, {"abc": [0.46769239, 0.96751547, 0.71083655], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.058650339601716, 11.12596387261049, 8.828802221294701]}, {"abc": [0.22470458, 0.83081064, 0.7719014], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.2647351451971125, 9.750765922719701, 9.428109216026337]}, {"abc": [0.65635311, 0.43879479, 0.53098441], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [7.714135417172382, 4.7252811734626725, 6.615185093285141]}, {"abc": [0.43607736, 0.41538844, 0.36489117], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.025925942364934, 4.592588027495126, 4.5741242185650455]}, {"abc": [0.85429946, 0.79811262, 0.10320585], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [9.661169995131516, 8.640935416854967, 1.7375527076323185]}, {"abc": [0.97032199, 0.89553865, 0.84230786], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [11.217051482282903, 9.89113148495393, 10.528163220576753]}, {"abc": [0.67706009, 0.76782302, 0.61754867], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [7.717423231273849, 8.583294788888777, 7.739780391582607]}, {"abc": [0.44684499, 0.30103877, 0.74659452], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.374487133421007, 3.3528673322077025, 9.04944230810529]}, {"abc": [0.17607327, 0.03399727, 0.59434606], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.285409584937601, 0.4155231460759954, 7.08377648167918]}, {"abc": [0.26328574, 0.35536245, 0.92339603], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.1748416885795514, 4.195573042546913, 11.090393892109798]}, {"abc": [0.06075442, 0.04331573, 0.06244309], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.7161007715344061, 0.4727427793249348, 0.770006565961908]}, {"abc": [0.65207208, 0.84724681, 0.87055176], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [7.432045423571855, 9.605831731203196, 10.740633774362617]}, {"abc": [0.1161952, 0.74331436, 0.26178134], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.865204317205681, 8.675121816428325, 3.345478399476753]}, {"abc": [0.30026826, 0.94548094, 0.07075435], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.8526775734055323, 10.83013966240167, 1.2116160113476484]}, {"abc": [0.41524256, 0.80522837, 0.50721179], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.4960668038401455, 9.21366004273958, 6.360582365182358]}, {"abc": [0.93147304, 0.51205106, 0.29698316], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [10.892101345464523, 5.28146440826018, 3.967069754384471]}, {"abc": [0.878577, 0.61085657, 0.52992214], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [10.24783120999586, 6.5490377062091065, 6.727404622685524]}, {"abc": [0.93451406, 0.96639567, 0.30838815], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [10.553780818691857, 10.600134786231148, 4.2352211566859275]}, {"abc": [0.35747547, 0.5766311, 0.73043667], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.062822202258296, 6.6504424743959785, 8.90913493587856]}, {"abc": [0.94193827, 0.27535547, 0.55594487], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [11.299259617677667, 2.5752532147878058, 6.957940761941317]}, {"abc": [0.0193857, 0.31625776, 0.08408622], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-0.002790509138356368, 3.7089653663847257, 1.0911799336067467]}, {"abc": [0.59178688, 0.5998595, 0.85608163], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [6.907196637048291, 6.757621432346808, 10.477462425519121]}, {"abc": [0.68187636, 0.45828692, 0.22419619], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [7.906119103029948, 4.8448766954654054, 3.0085634999957906]}, {"abc": [0.13664137, 0.7577862, 0.54112731], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.1898906118804558, 8.906027019616499, 6.653544726497917]}, {"abc": [0.12033792, 0.19162635, 0.32772303], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.3962347319158315, 2.232790945144485, 3.964229559635291]}, {"abc": [0.39916605, 0.74733158, 0.94138177], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.49113165524326, 8.672488116217005, 11.46259681455364]}, {"abc": [0.81646857, 0.23805585, 0.33560253], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [9.747330749759694, 2.1835844072356076, 4.304365154929524]}, {"abc": [0.3347539, 0.23016574, 0.13996109], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.8867143195625404, 2.4475672665466575, 1.8313580563556133]}, {"abc": [0.18535581, 0.52837758, 0.45958102], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.9416187849756852, 6.156141979124183, 5.6405263716650795]}, {"abc": [0.78221797, 0.34696556, 0.85828822], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [9.413057004614853, 3.635419955292352, 10.4936429988981]}, {"abc": [0.27455505, 0.00148492, 0.33403597], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.4148068552895974, -0.12279248949728393, 4.035027020396242]}, {"abc": [0.97582355, 0.19210815, 0.82572808], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [11.864209677700607, 1.6481799618737991, 10.129149391094849]}, {"abc": [0.52044969, 0.17081651, 0.26259612], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [6.213195834526807, 1.6288797689596795, 3.323760970445367]}, {"abc": [0.55546249, 0.36735781, 0.99635839], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [6.708711277656442, 4.106924991269739, 12.053075316191368]}], "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_CaO10\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.49037700\n_cell_length_b 5.49037700\n_cell_length_c 10.36595800\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 CaO10\n_chemical_formula_sum 'Ca2 O20'\n_cell_volume 312.47392166\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 Ca Ca0 1 0.00000000 0.00000000 0.50000000 1.0\n Ca Ca1 1 0.00000000 0.00000000 0.00000000 1.0\n O O2 1 0.50000000 0.50000000 0.44097200 1.0\n O O3 1 0.50000000 0.50000000 0.94097200 1.0\n O O4 1 0.50000000 0.50000000 0.55902800 1.0\n O O5 1 0.50000000 0.50000000 0.05902800 1.0\n O O6 1 0.06118600 0.40109500 0.39682400 1.0\n O O7 1 0.93881400 0.59890500 0.39682400 1.0\n O O8 1 0.59890500 0.06118600 0.39682400 1.0\n O O9 1 0.40109500 0.93881400 0.39682400 1.0\n O O10 1 0.93881400 0.40109500 0.89682400 1.0\n O O11 1 0.06118600 0.59890500 0.89682400 1.0\n O O12 1 0.40109500 0.06118600 0.89682400 1.0\n O O13 1 0.59890500 0.93881400 0.89682400 1.0\n O O14 1 0.93881400 0.59890500 0.60317600 1.0\n O O15 1 0.06118600 0.40109500 0.60317600 1.0\n O O16 1 0.40109500 0.93881400 0.60317600 1.0\n O O17 1 0.59890500 0.06118600 0.60317600 1.0\n O O18 1 0.06118600 0.59890500 0.10317600 1.0\n O O19 1 0.93881400 0.40109500 0.10317600 1.0\n O O20 1 0.59890500 0.93881400 0.10317600 1.0\n O O21 1 0.40109500 0.06118600 0.10317600 1.0\n", "composition": {"Ca": 2.0, "O": 20.0}, "description": "", "elements": ["Ca", "O"], "formula": "CaO10", "identifiers": {"materials_project_id": "mp-1182183"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 2.1264326369033846, "energy_above_hull": 0.0775213954545455, "formation_energy_per_atom": -0.5242677372727275, "is_stable": false, "ordering": "NM", "theoretical": false, "total_magnetization": 0.0063772, "volume": 312.47392165760584}, "record_id": "mp-1182183", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.490377, "alpha": 90.0, "b": 5.490377, "beta": 90.0, "c": 10.365958, "gamma": 90.0, "matrix": [[5.490377, 0.0, 0.0], [0.0, 5.490377, 0.0], [0.0, 0.0, 10.365958]], "pbc": [true, true, true], "volume": 312.47392165760584}, "properties": {}, "sites": [{"abc": [0.0, 0.0, 0.5], "label": "Ca", "properties": {"magmom": -0.002}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [0.0, 0.0, 5.182979]}, {"abc": [0.0, 0.0, 0.0], "label": "Ca", "properties": {"magmom": -0.002}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.5, 0.5, 0.440972], "label": "O", "properties": {"magmom": 0.054}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.7451885, 2.7451885, 4.571097231175999]}, {"abc": [0.5, 0.5, 0.940972], "label": "O", "properties": {"magmom": 0.051}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.7451885, 2.7451885, 9.754076231175999]}, {"abc": [0.5, 0.5, 0.559028], "label": "O", "properties": {"magmom": 0.054}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.7451885, 2.7451885, 5.794860768823999]}, {"abc": [0.5, 0.5, 0.059028], "label": "O", "properties": {"magmom": 0.051}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.7451885, 2.7451885, 0.6118817688239999]}, {"abc": [0.061186, 0.401095, 0.396824], "label": "O", "properties": {"magmom": -0.004}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.33593420712199995, 2.2021627628149996, 4.113460917392]}, {"abc": [0.938814, 0.598905, 0.396824], "label": "O", "properties": {"magmom": -0.004}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.154442792878, 3.288214237185, 4.113460917392]}, {"abc": [0.598905, 0.061186, 0.396824], "label": "O", "properties": {"magmom": -0.015}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.288214237185, 0.33593420712199995, 4.113460917392]}, {"abc": [0.401095, 0.938814, 0.396824], "label": "O", "properties": {"magmom": -0.015}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.2021627628149996, 5.154442792878, 4.113460917392]}, {"abc": [0.938814, 0.401095, 0.896824], "label": "O", "properties": {"magmom": -0.005}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.154442792878, 2.2021627628149996, 9.296439917391998]}, {"abc": [0.061186, 0.598905, 0.896824], "label": "O", "properties": {"magmom": -0.005}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.33593420712199995, 3.288214237185, 9.296439917391998]}, {"abc": [0.401095, 0.061186, 0.896824], "label": "O", "properties": {"magmom": -0.015}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.2021627628149996, 0.33593420712199995, 9.296439917391998]}, {"abc": [0.598905, 0.938814, 0.896824], "label": "O", "properties": {"magmom": -0.015}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.288214237185, 5.154442792878, 9.296439917391998]}, {"abc": [0.938814, 0.598905, 0.603176], "label": "O", "properties": {"magmom": -0.004}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.154442792878, 3.288214237185, 6.2524970826079995]}, {"abc": [0.061186, 0.401095, 0.603176], "label": "O", "properties": {"magmom": -0.004}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.33593420712199995, 2.2021627628149996, 6.2524970826079995]}, {"abc": [0.401095, 0.938814, 0.603176], "label": "O", "properties": {"magmom": -0.015}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.2021627628149996, 5.154442792878, 6.2524970826079995]}, {"abc": [0.598905, 0.061186, 0.603176], "label": "O", "properties": {"magmom": -0.015}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.288214237185, 0.33593420712199995, 6.2524970826079995]}, {"abc": [0.061186, 0.598905, 0.103176], "label": "O", "properties": {"magmom": -0.005}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.33593420712199995, 3.288214237185, 1.069518082608]}, {"abc": [0.938814, 0.401095, 0.103176], "label": "O", "properties": {"magmom": -0.005}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.154442792878, 2.2021627628149996, 1.069518082608]}, {"abc": [0.598905, 0.938814, 0.103176], "label": "O", "properties": {"magmom": -0.015}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.288214237185, 5.154442792878, 1.069518082608]}, {"abc": [0.401095, 0.061186, 0.103176], "label": "O", "properties": {"magmom": -0.015}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.2021627628149996, 0.33593420712199995, 1.069518082608]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Tetragonal", "hall": "-P 4 2c", "number": 124, "point_group": "4/mmm", "symbol": "P4/mcc", "symprec": 0.1, "version": "2.7.0"}}} | |
| {"cif": "# generated using pymatgen\ndata_CaO10\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.60884800\n_cell_length_b 5.60884800\n_cell_length_c 8.40503000\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 CaO10\n_chemical_formula_sum 'Ca2 O20'\n_cell_volume 264.41531711\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 Ca Ca0 1 0.00000000 0.00000000 0.25000000 1.0\n Ca Ca1 1 0.00000000 0.00000000 0.75000000 1.0\n O O2 1 0.50000000 0.50000000 0.32310200 1.0\n O O3 1 0.50000000 0.50000000 0.82310200 1.0\n O O4 1 0.50000000 0.50000000 0.67689800 1.0\n O O5 1 0.50000000 0.50000000 0.17689800 1.0\n O O6 1 0.11318800 0.33824700 0.42392700 1.0\n O O7 1 0.88681200 0.66175300 0.42392700 1.0\n O O8 1 0.66175300 0.11318800 0.42392700 1.0\n O O9 1 0.33824700 0.88681200 0.42392700 1.0\n O O10 1 0.88681200 0.33824700 0.92392700 1.0\n O O11 1 0.11318800 0.66175300 0.92392700 1.0\n O O12 1 0.33824700 0.11318800 0.92392700 1.0\n O O13 1 0.66175300 0.88681200 0.92392700 1.0\n O O14 1 0.88681200 0.66175300 0.57607300 1.0\n O O15 1 0.11318800 0.33824700 0.57607300 1.0\n O O16 1 0.33824700 0.88681200 0.57607300 1.0\n O O17 1 0.66175300 0.11318800 0.57607300 1.0\n O O18 1 0.11318800 0.66175300 0.07607300 1.0\n O O19 1 0.88681200 0.33824700 0.07607300 1.0\n O O20 1 0.66175300 0.88681200 0.07607300 1.0\n O O21 1 0.33824700 0.11318800 0.07607300 1.0\n", "composition": {"Ca": 2.0, "O": 20.0}, "description": "", "elements": ["Ca", "O"], "formula": "CaO10", "identifiers": {"materials_project_id": "mp-1182382"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 2.512920781085407, "energy_above_hull": 0.05020342090909047, "formation_energy_per_atom": -0.5515857118181823, "is_stable": false, "ordering": "FM", "theoretical": false, "total_magnetization": 0.0003122, "volume": 264.4153171063857}, "record_id": "mp-1182382", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.608848, "alpha": 90.0, "b": 5.608848, "beta": 90.0, "c": 8.40503, "gamma": 90.0, "matrix": [[5.608848, 0.0, 0.0], [0.0, 5.608848, 0.0], [0.0, 0.0, 8.40503]], "pbc": [true, true, true], "volume": 264.4153171063857}, "properties": {}, "sites": [{"abc": [0.0, 0.0, 0.25], "label": "Ca", "properties": {"magmom": 0.002}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [0.0, 0.0, 2.1012575]}, {"abc": [0.0, 0.0, 0.75], "label": "Ca", "properties": {"magmom": 0.002}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [0.0, 0.0, 6.3037725]}, {"abc": [0.5, 0.5, 0.323102], "label": "O", "properties": {"magmom": -0.623}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.804424, 2.804424, 2.71568200306]}, {"abc": [0.5, 0.5, 0.823102], "label": "O", "properties": {"magmom": -0.623}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.804424, 2.804424, 6.91819700306]}, {"abc": [0.5, 0.5, 0.676898], "label": "O", "properties": {"magmom": -0.623}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.804424, 2.804424, 5.68934799694]}, {"abc": [0.5, 0.5, 0.176898], "label": "O", "properties": {"magmom": -0.623}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.804424, 2.804424, 1.48683299694]}, {"abc": [0.113188, 0.338247, 0.423927], "label": "O", "properties": {"magmom": 0.157}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.634854287424, 1.8971760094560002, 3.56311915281]}, {"abc": [0.886812, 0.661753, 0.423927], "label": "O", "properties": {"magmom": 0.157}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.973993712576, 3.711671990544, 3.56311915281]}, {"abc": [0.661753, 0.113188, 0.423927], "label": "O", "properties": {"magmom": 0.157}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.711671990544, 0.634854287424, 3.56311915281]}, {"abc": [0.338247, 0.886812, 0.423927], "label": "O", "properties": {"magmom": 0.157}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.8971760094560002, 4.973993712576, 3.56311915281]}, {"abc": [0.886812, 0.338247, 0.923927], "label": "O", "properties": {"magmom": 0.157}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.973993712576, 1.8971760094560002, 7.765634152810001]}, {"abc": [0.113188, 0.661753, 0.923927], "label": "O", "properties": {"magmom": 0.157}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.634854287424, 3.711671990544, 7.765634152810001]}, {"abc": [0.338247, 0.113188, 0.923927], "label": "O", "properties": {"magmom": 0.157}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.8971760094560002, 0.634854287424, 7.765634152810001]}, {"abc": [0.661753, 0.886812, 0.923927], "label": "O", "properties": {"magmom": 0.157}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.711671990544, 4.973993712576, 7.765634152810001]}, {"abc": [0.886812, 0.661753, 0.576073], "label": "O", "properties": {"magmom": 0.157}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.973993712576, 3.711671990544, 4.841910847189999]}, {"abc": [0.113188, 0.338247, 0.576073], "label": "O", "properties": {"magmom": 0.157}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.634854287424, 1.8971760094560002, 4.841910847189999]}, {"abc": [0.338247, 0.886812, 0.576073], "label": "O", "properties": {"magmom": 0.157}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.8971760094560002, 4.973993712576, 4.841910847189999]}, {"abc": [0.661753, 0.113188, 0.576073], "label": "O", "properties": {"magmom": 0.157}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.711671990544, 0.634854287424, 4.841910847189999]}, {"abc": [0.113188, 0.661753, 0.076073], "label": "O", "properties": {"magmom": 0.157}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.634854287424, 3.711671990544, 0.63939584719]}, {"abc": [0.886812, 0.338247, 0.076073], "label": "O", "properties": {"magmom": 0.157}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.973993712576, 1.8971760094560002, 0.63939584719]}, {"abc": [0.661753, 0.886812, 0.076073], "label": "O", "properties": {"magmom": 0.157}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.711671990544, 4.973993712576, 0.63939584719]}, {"abc": [0.338247, 0.113188, 0.076073], "label": "O", "properties": {"magmom": 0.157}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.8971760094560002, 0.634854287424, 0.63939584719]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Tetragonal", "hall": "-P 4 2c", "number": 124, "point_group": "4/mmm", "symbol": "P4/mcc", "symprec": 0.1, "version": "2.7.0"}}} | |
| {"cif": "# generated using pymatgen\ndata_CaO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.28024430\n_cell_length_b 4.08084149\n_cell_length_c 4.08084149\n_cell_angle_alpha 47.39500092\n_cell_angle_beta 66.30249954\n_cell_angle_gamma 66.30249954\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaO2\n_chemical_formula_sum 'Ca1 O2'\n_cell_volume 36.12744563\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 Ca Ca0 1 0.50000000 0.50000000 0.50000000 1.0\n O O1 1 0.11204902 0.88795098 0.88795098 1.0\n O O2 1 0.88795098 0.11204902 0.11204902 1.0\n", "composition": {"Ca": 1.0, "O": 2.0}, "description": "", "elements": ["Ca", "O"], "formula": "CaO2", "identifiers": {"materials_project_id": "mp-634859"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 2.7813000000000003, "density": 3.312892463406017, "energy_above_hull": 0.0, "formation_energy_per_atom": -2.206560153333333, "is_stable": true, "ordering": "Unknown", "theoretical": false, "total_magnetization": 0.0, "volume": 36.12744563392267}, "record_id": "mp-634859", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.280244302151698, "alpha": 47.395000924053306, "b": 4.080841494653536, "beta": 66.30249953797333, "c": 4.080841494653536, "gamma": 66.30249953797333, "matrix": [[2.31948299, 2.31948299, 0.0], [-0.0, 2.31948299, 3.35756846], [2.31948299, -0.0, 3.35756846]], "pbc": [true, true, true], "volume": 36.12744563392266}, "properties": {}, "sites": [{"abc": [0.5, 0.5, 0.5], "label": "Ca", "properties": {}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [2.31948299, 2.31948299, 3.35756846]}, {"abc": [0.11204902, 0.88795098, 0.88795098], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.3194829899999996, 2.3194829899999996, 5.962712408948181]}, {"abc": [0.88795098, 0.11204902, 0.11204902], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.3194829899999996, 2.3194829899999996, 0.7524245110518184]}], "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_CaO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.55240500\n_cell_length_b 3.69298317\n_cell_length_c 3.69298317\n_cell_angle_alpha 119.99998511\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaO2\n_chemical_formula_sum 'Ca1 O2'\n_cell_volume 41.95732831\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 Ca Ca0 1 0.00000000 0.00000000 0.00000000 1.0\n O O1 1 0.28418300 0.66666700 0.33333300 1.0\n O O2 1 0.71581700 0.33333300 0.66666700 1.0\n", "composition": {"Ca": 1.0, "O": 2.0}, "description": "", "elements": ["Ca", "O"], "formula": "CaO2", "identifiers": {"materials_project_id": "mp-1062228"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 2.8525730110982193, "energy_above_hull": 0.49436386666666543, "formation_energy_per_atom": -1.7121962866666671, "is_stable": false, "ordering": "FM", "theoretical": false, "total_magnetization": 1.9999944, "volume": 41.95732831274832}, "record_id": "mp-1062228", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.552405, "alpha": 119.99998510939871, "b": 3.6929831688152874, "beta": 90.0, "c": 3.6929831688152874, "gamma": 90.0, "matrix": [[0.0, 0.0, -3.552405], [-1.846492, -3.198217, 0.0], [-1.846492, 3.198217, 0.0]], "pbc": [true, true, true], "volume": 41.95732831274832}, "properties": {}, "sites": [{"abc": [0.0, 0.0, 0.0], "label": "Ca", "properties": {"magmom": 0.0}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.284183, 0.666667, 0.333333], "label": "O", "properties": {"magmom": 0.842}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.846492, -1.066074465478, -1.009533110115]}, {"abc": [0.715817, 0.333333, 0.666667], "label": "O", "properties": {"magmom": 0.842}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.846492, 1.066074465478, -2.542871889885]}], "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_CaO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.21197730\n_cell_length_b 5.21197730\n_cell_length_c 7.03998672\n_cell_angle_alpha 71.08082303\n_cell_angle_beta 71.08082303\n_cell_angle_gamma 89.45299119\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaO2\n_chemical_formula_sum 'Ca4 O8'\n_cell_volume 170.15566624\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 Ca Ca0 1 0.63682000 0.87474600 0.74201800 1.0\n Ca Ca1 1 0.12525400 0.36318000 0.75798200 1.0\n Ca Ca2 1 0.87474600 0.63682000 0.24201800 1.0\n Ca Ca3 1 0.36318000 0.12525400 0.25798200 1.0\n O O4 1 0.72478700 0.47148300 0.00017000 1.0\n O O5 1 0.52851700 0.27521300 0.49983000 1.0\n O O6 1 0.74584900 0.02756100 0.00262600 1.0\n O O7 1 0.97243900 0.25415100 0.49737400 1.0\n O O8 1 0.27521300 0.52851700 0.99983000 1.0\n O O9 1 0.47148300 0.72478700 0.50017000 1.0\n O O10 1 0.25415100 0.97243900 0.99737400 1.0\n O O11 1 0.02756100 0.74584900 0.50262600 1.0\n", "composition": {"Ca": 4.0, "O": 8.0}, "description": "", "elements": ["Ca", "O"], "formula": "CaO2", "identifiers": {"materials_project_id": "mp-1095665"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 2.8135728889933684, "energy_above_hull": 0.28335383166666706, "formation_energy_per_atom": -1.923206321666666, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 7.9983177, "volume": 170.15566624336367}, "record_id": "mp-1095665", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.211977296067683, "alpha": 71.08082302747574, "b": 5.211977296067683, "beta": 71.08082302747574, "c": 7.039986717673337, "gamma": 89.45299119161227, "matrix": [[3.66779, 3.702975, 0.0], [-3.66779, 3.702975, 0.0], [0.0, 3.212789, 6.264136]], "pbc": [true, true, true], "volume": 170.15566624336367}, "properties": {}, "sites": [{"abc": [0.63682, 0.874746, 0.742018], "label": "Ca", "properties": {"magmom": 0.001}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [-0.8726626035399998, 7.981238377052, 4.6481016664479995]}, {"abc": [0.125254, 0.36318, 0.757982], "label": "Ca", "properties": {"magmom": 0.001}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [-0.8726626035399999, 4.243895122948, 4.748102333552]}, {"abc": [0.874746, 0.63682, 0.242018], "label": "Ca", "properties": {"magmom": 0.001}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [0.8726626035399998, 6.374843877051999, 1.516033666448]}, {"abc": [0.36318, 0.125254, 0.257982], "label": "Ca", "properties": {"magmom": 0.001}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [0.8726626035399999, 2.637500622948, 1.6160343335519998]}, {"abc": [0.724787, 0.471483, 0.00017], "label": "O", "properties": {"magmom": 0.849}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.9290658781600001, 4.43030407738, 0.00106490312]}, {"abc": [0.528517, 0.275213, 0.49983], "label": "O", "properties": {"magmom": 0.849}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.9290658781600001, 4.5820404226199996, 3.13100309688]}, {"abc": [0.745849, 0.027561, 0.002626], "label": "O", "properties": {"magmom": 0.82}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.63452954352, 2.8723546786639997, 0.016449621135999997]}, {"abc": [0.972439, 0.254151, 0.497374], "label": "O", "properties": {"magmom": 0.82}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.6345295435200002, 6.139989821336, 3.1156183788639997]}, {"abc": [0.275213, 0.528517, 0.99983], "label": "O", "properties": {"magmom": 0.849}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-0.9290658781600001, 6.188434922619999, 6.26307109688]}, {"abc": [0.471483, 0.724787, 0.50017], "label": "O", "properties": {"magmom": 0.849}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-0.9290658781600001, 6.036698577379999, 3.13313290312]}, {"abc": [0.254151, 0.972439, 0.997374], "label": "O", "properties": {"magmom": 0.82}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-2.6345295435200002, 7.7463843213359995, 6.247686378864]}, {"abc": [0.027561, 0.745849, 0.502626], "label": "O", "properties": {"magmom": 0.82}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-2.63452954352, 4.478749178664, 3.148517621136]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Monoclinic", "hall": "-C 2yc", "number": 15, "point_group": "2/m", "symbol": "C2/c", "symprec": 0.1, "version": "2.7.0"}}} | |
| {"cif": "# generated using pymatgen\ndata_CaO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.93344735\n_cell_length_b 3.93344735\n_cell_length_c 3.68938827\n_cell_angle_alpha 67.54118395\n_cell_angle_beta 67.54118395\n_cell_angle_gamma 54.85347254\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaO2\n_chemical_formula_sum 'Ca1 O2'\n_cell_volume 42.13088031\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 Ca Ca0 1 0.00000000 0.00000000 0.00000000 1.0\n O O1 1 0.25184900 0.25184900 0.29893300 1.0\n O O2 1 0.74815100 0.74815100 0.70106700 1.0\n", "composition": {"Ca": 1.0, "O": 2.0}, "description": "", "elements": ["Ca", "O"], "formula": "CaO2", "identifiers": {"materials_project_id": "mp-1181909"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 2.8408222538282213, "energy_above_hull": 0.2812704300000002, "formation_energy_per_atom": -1.9252897233333328, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 2.0017403, "volume": 42.1308803116586}, "record_id": "mp-1181909", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.933447347111818, "alpha": 67.54118394517164, "b": 3.933447347111818, "beta": 67.54118394517164, "c": 3.689388269523418, "gamma": 54.85347254459528, "matrix": [[1.811801, 3.49133, 0.0], [-1.811801, 3.49133, 0.0], [0.0, 1.587896, 3.330191]], "pbc": [true, true, true], "volume": 42.1308803116586}, "properties": {}, "sites": [{"abc": [0.0, 0.0, 0.0], "label": "Ca", "properties": {"magmom": 0.004}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.251849, 0.251849, 0.298933], "label": "O", "properties": {"magmom": 0.834}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 2.233250453308, 0.9955039862030001]}, {"abc": [0.748151, 0.748151, 0.701067], "label": "O", "properties": {"magmom": 0.834}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 6.337305546692, 2.334687013797]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Monoclinic", "hall": "-C 2y", "number": 12, "point_group": "2/m", "symbol": "C2/m", "symprec": 0.1, "version": "2.7.0"}}} | |
Xet Storage Details
- Size:
- 138 kB
- Xet hash:
- b73b4ca552be561b8156c47681a02bc9a01a038e82dc78d159cf3a489054eff2
·
Xet efficiently stores files, intelligently splitting them into unique chunks and accelerating uploads and downloads. More info.