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jmmshn committed Dec 21, 2020
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1 change: 1 addition & 0 deletions tests/test_files/CaMoO2_batt.json
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1 change: 1 addition & 0 deletions tests/test_files/FeF3_batt.json
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1 change: 1 addition & 0 deletions tests/test_files/LiCoO2_batt.json
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1 change: 1 addition & 0 deletions tests/test_files/LiTiO2_batt.json
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1 change: 1 addition & 0 deletions tests/test_files/MgVO_batt.json
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[{"@module": "pymatgen.entries.computed_entries", "@class": "ComputedStructureEntry", "energy": -103.47582434, "composition": {"O": 8.0, "Mg": 2.0, "V": 4.0}, "correction": -6.728, "parameters": {"run_type": "GGA+U", "hubbards": {"Mg": 0.0, "O": 0.0, "V": 3.25}, "potcar_symbols": ["pbe O", "pbe Mg_pv", "pbe V_pv"], "is_hubbard": true}, "data": {"formation_energy_per_atom": -2.6315631139942863, "elements": ["Mg", "O", "V"], "band_gap": 0, "cif": "#\\#CIF1.1\n##########################################################################\n# Crystallographic Information Format file \n# Produced by PyCifRW module\n# \n# This is a CIF file. CIF has been adopted by the International\n# Union of Crystallography as the standard for data archiving and \n# transmission.\n#\n# For information on this file format, follow the CIF links at\n# http://www.iucr.org\n##########################################################################\n\ndata_MgV2O4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.03426766278\n_cell_length_b 6.03426766619\n_cell_length_c 6.03426767\n_cell_angle_alpha 60.000000034\n_cell_angle_beta 60.0000000152\n_cell_angle_gamma 60.0000000289\n_chemical_name_systematic 'Generated by pymatgen'\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgV2O4\n_chemical_formula_sum 'Mg2 V4 O8'\n_cell_volume 155.366976453\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n \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_attached_hydrogens\n _atom_site_B_iso_or_equiv\n _atom_site_occupancy\n O O1 1 0.740511 0.740510 0.740512 0 . 1\n O O2 1 0.259489 0.259489 0.721533 0 . 1\n O O3 1 0.259490 0.721531 0.259490 0 . 1\n O O4 1 0.721533 0.259489 0.259490 0 . 1\n O O5 1 0.740510 0.278468 0.740510 0 . 1\n O O6 1 0.278468 0.740510 0.740510 0 . 1\n O O7 1 0.259489 0.259489 0.259490 0 . 1\n O O8 1 0.740511 0.740510 0.278467 0 . 1\n Mg Mg9 1 0.875000 0.874999 0.875000 0 . 1\n Mg Mg10 1 0.125000 0.125000 0.125000 0 . 1\n V V11 1 0.500001 0.500000 0.500000 0 . 1\n V V12 1 0.500001 0.500000 1.000000 0 . 1\n V V13 1 0.000000 0.500000 0.500000 0 . 1\n V V14 1 0.500001 0.000000 0.500000 0 . 1\n \n", "e_above_hull": 0.0469839557142846, "nelements": 3, "pretty_formula": "MgV2O4", "energy": -103.47582434, "hubbards": {"Mg": 0.0, "O": 0.0, "V": 3.25}, "nsites": 14, "material_id": "mp-18900", "unit_cell_formula": {"Mg": 2.0, "O": 8.0, "V": 4.0}, "volume": 155.3669764533744, "is_compatible": true, "total_magnetization": 8.0000016, "is_hubbard": true, "task_ids": ["mp-636207", "mp-18900"], "spacegroup": {"symbol": "Fd-3m", "number": 227, "point_group": "m-3m", "source": "spglib", "crystal_system": "cubic", "hall": "-F 4vw 2vw 3"}, "energy_per_atom": -7.39113031, "density": 4.0653502851490755, "icsd_id": [76979, 60412, 56283], "muO2": [{"reaction": "2 MgV2O4 + 2 O2 -> 2 MgV2O6", "chempot": -4.93552791875, "evolution": 3.9999999999999982}, {"reaction": "2 MgV2O4 + 1.833 O2 -> 0.6667 V3O7 + Mg2V2O7", "chempot": -5.893613010000022, "evolution": 3.6666666666666705}, {"reaction": "2 MgV2O4 + 1.5 O2 -> 2 VO2 + Mg2V2O7", "chempot": -6.295841594999993, "evolution": 2.9999999999999982}, {"reaction": "2 MgV2O4 + O2 -> 2 VO2 + 2 MgVO3", "chempot": -6.736449179999991, "evolution": 1.9999999999999998}, {"reaction": "2 MgV2O4 + 0.6667 O2 -> 0.6667 V3O5 + 2 MgVO3", "chempot": -7.126651702500001, "evolution": 1.333333333333333}, {"reaction": "2 MgV2O4 + 0.5 O2 -> 2 MgVO3 + V2O3", "chempot": -7.31115980625003, "evolution": 0.9999999999999973}, {"reaction": "2 MgV2O4 -> 2 MgV2O4", "chempot": -7.363486316249994, "evolution": 2.9361327279672624e-16}, {"reaction": "2 MgV2O4 -> 2 MgO + 4 V + 3 O2", "chempot": -9.23261067, "evolution": -5.9999999999999964}, {"reaction": "2 MgV2O4 -> 4 V + 2 Mg + 4 O2", "chempot": -11.06599657, "evolution": -7.9999999999999964}], "decomposition_energy": 0.4913575099999994}, "entry_id": "mp-18900", "attribute": null, "structure": {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": null, "lattice": {"matrix": [[5.22582909, 0.0, 3.01713383], [1.74194303, 4.92695892, 3.01713383], [0.0, 0.0, 6.03426767]], "a": 6.034267662775716, "b": 6.034267666193108, "c": 6.03426767, "alpha": 60.00000003395049, "beta": 60.00000001521642, "gamma": 60.000000028878354, "volume": 155.3669764533744}, "sites": [{"species": [{"element": "O", "occu": 1}], "abc": [0.74051093, 0.74051024, 0.74051153], "xyz": [5.159710210668582, 3.6484635323193406, 8.936883859694417], "label": "O", "properties": {"coordination_no": 4, "forces": [0.00066094, 0.00046735, 0.00114478]}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.25948917, 0.25948932, 0.72153251], "xyz": [1.8080616654593948, 1.2784932198187344, 5.919747857168268], "label": "O", "properties": {"coordination_no": 4, "forces": [-0.00066094, -0.00046735, 0.00114478]}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.25949024, 0.72153139, 0.25948972], "xyz": [2.6129182204997936, 3.5549555180204986, 4.525703975928095], "label": "O", "properties": {"coordination_no": 4, "forces": [0.0, 0.00140206, 0.0]}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.72153253, 0.25948932, 0.25948961], "xyz": [4.222621296988737, 1.2784932198187344, 4.525703975928095], "label": "O", "properties": {"coordination_no": 4, "forces": [0.00132188, -0.00046735, 0.0]}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.74050985, 0.27846817, 0.74051021], "xyz": [4.354853603369892, 1.3720012341175765, 7.542829875676328], "label": "O", "properties": {"coordination_no": 4, "forces": [0.0, -0.00140206, 0.0]}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.27846756, 0.74051024, 0.74051032], "xyz": [2.745150526880948, 3.6484635323193406, 7.542829875676329], "label": "O", "properties": {"coordination_no": 4, "forces": [-0.00132188, 0.00046735, 0.0]}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.25948917, 0.25948932, 0.25949007], "xyz": [1.8080616654593948, 1.2784932198187344, 3.1316600993083537], "label": "O", "properties": {"coordination_no": 4, "forces": [-0.00066094, -0.00046735, -0.00114478]}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.74051093, 0.74051024, 0.27846742], "xyz": [5.159710210668582, 3.6484635323193406, 6.148786024607493], "label": "O", "properties": {"coordination_no": 4, "forces": [0.00066094, 0.00046735, -0.00114478]}}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.87500001, 0.8749991, 0.87500002], "xyz": [6.096799089509565, 4.311084620736972, 10.559965849186245], "label": "Mg", "properties": {"coordination_no": 4, "forces": [0.0, 0.0, 0.0]}}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.12500008, 0.12500046, 0.12499991], "xyz": [0.8709727343601211, 0.6158721314011032, 1.508568002418178], "label": "Mg", "properties": {"coordination_no": 4, "forces": [0.0, 0.0, 0.0]}}, {"species": [{"element": "V", "occu": 1}], "abc": [0.50000101, 0.49999978, 0.50000032], "xyz": [3.4838909548599144, 2.4634783760690375, 6.034271979501381], "label": "V", "properties": {"coordination_no": 6, "forces": [0.0, 0.0, 0.0]}}, {"species": [{"element": "V", "occu": 1}], "abc": [0.50000101, 0.49999978, 0.99999996], "xyz": [3.4838909548599144, 2.4634783760690375, 9.051403642165019], "label": "V", "properties": {"coordination_no": 6, "forces": [0.0, 0.0, 0.0]}}, {"species": [{"element": "V", "occu": 1}], "abc": [3.1e-07, 0.49999978, 0.50000049], "xyz": [0.8709727517795514, 2.4634783760690375, 4.525703978333203], "label": "V", "properties": {"coordination_no": 6, "forces": [0.0, 0.0, 0.0]}}, {"species": [{"element": "V", "occu": 1}], "abc": [0.5000007, 0.0, 0.50000018], "xyz": [2.612918203080363, 0.0, 4.525703948161862], "label": "V", "properties": {"coordination_no": 6, "forces": [0.0, 0.0, 0.0]}}]}}, {"@module": "pymatgen.entries.computed_entries", "@class": "ComputedStructureEntry", "energy": -90.23356258, "composition": {"O": 8.0, "V": 4.0}, "correction": -6.728, "parameters": {"run_type": "GGA+U", "hubbards": {"O": 0.0, "V": 3.25}, "potcar_symbols": ["pbe O", "pbe V_pv"], "is_hubbard": true}, "data": {"formation_energy_per_atom": -2.2322343254933323, "elements": ["O", "V"], "band_gap": 0, "cif": "#\\#CIF1.1\n##########################################################################\n# Crystallographic Information Format file \n# Produced by PyCifRW module\n# \n# This is a CIF file. CIF has been adopted by the International\n# Union of Crystallography as the standard for data archiving and \n# transmission.\n#\n# For information on this file format, follow the CIF links at\n# http://www.iucr.org\n##########################################################################\n\ndata_VO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.90013323277\n_cell_length_b 5.90013336433\n_cell_length_c 5.9001328\n_cell_angle_alpha 59.9999972092\n_cell_angle_beta 59.9999964984\n_cell_angle_gamma 60.0000018344\n_chemical_name_systematic 'Generated by pymatgen'\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VO2\n_chemical_formula_sum 'V4 O8'\n_cell_volume 145.234709857\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n \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_attached_hydrogens\n _atom_site_B_iso_or_equiv\n _atom_site_occupancy\n O O1 1 0.734611 0.734612 0.296165 0 . 1\n O O2 1 0.734611 0.734612 0.734612 0 . 1\n O O3 1 0.265389 0.265388 0.703835 0 . 1\n O O4 1 0.265389 0.703836 0.265387 0 . 1\n O O5 1 0.265389 0.265388 0.265387 0 . 1\n O O6 1 0.703836 0.265388 0.265388 0 . 1\n O O7 1 0.296166 0.734612 0.734613 0 . 1\n O O8 1 0.734614 0.296164 0.734611 0 . 1\n V V9 1 0.499999 0.500002 0.500001 0 . 1\n V V10 1 0.500001 0.000000 0.499999 0 . 1\n V V11 1 1.000000 0.500002 0.500001 0 . 1\n V V12 1 0.499999 0.500002 0.000000 0 . 1\n \n", "e_above_hull": 0.25557026500000113, "nelements": 2, "pretty_formula": "VO2", "energy": -90.23356258, "hubbards": {"O": 0.0, "V": 3.25}, "nsites": 12, "material_id": "mp-25622", "unit_cell_formula": {"O": 8.0, "V": 4.0}, "volume": 145.23470985677113, "is_compatible": true, "total_magnetization": 3.9999995, "is_hubbard": true, "task_ids": ["mp-25628", "mp-25622"], "spacegroup": {"symbol": "Fd-3m", "number": 227, "point_group": "m-3m", "source": "spglib", "crystal_system": "cubic", "hall": "-F 4vw 2vw 3"}, "energy_per_atom": -7.519463548333333, "density": 3.7931868051443005, "icsd_id": [], "muO2": [{"reaction": "4 VO2 + O2 -> 2 V2O5", "chempot": -4.93552791875, "evolution": 2.0000000000000213}, {"reaction": "4 VO2 + 0.6667 O2 -> 1.333 V3O7", "chempot": -5.82202576499998, "evolution": 1.3333333333333333}, {"reaction": "4 VO2 -> 4 VO2", "chempot": -6.295841594999993, "evolution": 1.3706389214256733e-17}, {"reaction": "4 VO2 -> 1.333 V3O5 + 0.6667 O2", "chempot": -7.126651702500001, "evolution": -1.333333333333334}, {"reaction": "4 VO2 -> 2 V2O3 + O2", "chempot": -7.31115980625003, "evolution": -1.9999999999999505}, {"reaction": "4 VO2 -> 4 V + 4 O2", "chempot": -9.153200892083332, "evolution": -8.000000000000002}], "decomposition_energy": 0.7233711650000014}, "entry_id": "mp-25622", "attribute": null, "structure": {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": null, "lattice": {"matrix": [[5.10966509, 0.0, 2.95006692], [1.70322135, 4.81743873, 2.95006692], [1e-08, 1e-08, 5.9001328]], "a": 5.900133232770511, "b": 5.900133364329837, "c": 5.9001328, "alpha": 59.999997209178645, "beta": 59.999996498392974, "gamma": 60.000001834391824, "volume": 145.23470985677113}, "sites": [{"species": [{"element": "O", "occu": 1}], "abc": [0.73461137, 0.73461169, 0.29616491], "xyz": [5.004824389335304, 3.538946809878403, 6.081718647107222], "label": "O", "properties": {"coordination_no": 6, "forces": [0.00563485, 0.00398444, -0.00975984]}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.73461137, 0.73461169, 0.73461234], "xyz": [5.004824393719779, 3.5389468142628773, 8.668616709925926], "label": "O", "properties": {"coordination_no": 6, "forces": [0.00563485, 0.00398444, 0.00975984]}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.26538924, 0.26538799, 0.70383488], "xyz": [1.808064632529567, 1.2784903885412016, 5.718547609384296], "label": "O", "properties": {"coordination_no": 6, "forces": [-0.00563485, -0.00398444, 0.00975984]}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.26538911, 0.70383556, 0.26538741], "xyz": [2.55483722596825, 3.390684688949113, 4.425098599462964], "label": "O", "properties": {"coordination_no": 6, "forces": [0.0, 0.01195332, 0.0]}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.26538924, 0.26538799, 0.26538745], "xyz": [1.8080646281450927, 1.2784903841567272, 3.131649546565592], "label": "O", "properties": {"coordination_no": 6, "forces": [-0.00563485, -0.00398444, -0.00975984]}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.70383633, 0.26538798, 0.26538758], "xyz": [4.048382400697969, 1.2784903359823414, 4.425098540461449], "label": "O", "properties": {"coordination_no": 6, "forces": [0.01126969, -0.00398444, 0.0]}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.29616628, 0.73461169, 0.73461295], "xyz": [2.7645168234648763, 3.5389468142628835, 7.375177952761512], "label": "O", "properties": {"coordination_no": 6, "forces": [-0.01126969, 0.00398444, 0.0]}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.73461351, 0.29616412, 0.73461139], "xyz": [4.258062066323442, 1.4267525094704814, 7.3751677455315905], "label": "O", "properties": {"coordination_no": 6, "forces": [0.0, -0.01195332, 0.0]}}, {"species": [{"element": "V", "occu": 1}], "abc": [0.4999986, 0.50000196, 0.50000056], "xyz": [3.4064394097827257, 2.4087288121799166, 5.900138276111843], "label": "V", "properties": {"coordination_no": 6, "forces": [0.0, 0.0, 0.0]}}, {"species": [{"element": "V", "occu": 1}], "abc": [0.50000092, 0.0, 0.49999933], "xyz": [2.5548372508918757, 4.9999933000000005e-09, 4.42509862097259], "label": "V", "properties": {"coordination_no": 6, "forces": [0.0, 0.0, 0.0]}}, {"species": [{"element": "V", "occu": 1}], "abc": [0.99999968, 0.50000196, 0.50000069], "xyz": [5.961277473221023, 2.408728812179918, 7.37517568920138], "label": "V", "properties": {"coordination_no": 6, "forces": [0.0, 0.0, 0.0]}}, {"species": [{"element": "V", "occu": 1}], "abc": [0.4999986, 0.50000196, 1e-07], "xyz": [3.406439404782721, 2.408728807179912, 2.950069162050755], "label": "V", "properties": {"coordination_no": 6, "forces": [0.0, 0.0, 0.0]}}]}}]
1 change: 1 addition & 0 deletions tests/test_files/Mg_batt.json
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{"correction": 0, "entry_id": "mp-153", "structure": {"lattice": {"a": 3.18377279, "gamma": 120.0000000420923, "c": 5.24943967, "b": 3.183772795948809, "matrix": [[3.18377279, 0.0, 0.0], [-1.5918864, 2.75722812, 0.0], [0.0, 0.0, 5.24943967]], "volume": 46.081617493391995, "alpha": 90.0, "beta": 90.0}, "sites": [{"properties": {"coordination_no": 12, "forces": [0.0, 0.0, 0.0]}, "abc": [0.33333333, 0.66666667, 0.25], "xyz": [-1.925219716980564e-08, 1.8381520891907606, 1.3123599175], "species": [{"occu": 1, "element": "Mg"}], "label": "Mg"}, {"properties": {"coordination_no": 12, "forces": [0.0, 0.0, 0.0]}, "abc": [0.66666667, 0.33333333, 0.75], "xyz": [1.5918864092521976, 0.9190760308092396, 3.9370797525], "species": [{"occu": 1, "element": "Mg"}], "label": "Mg"}], "@class": "Structure", "@module": "pymatgen.core.structure"}, "parameters": {"run_type": "GGA", "hubbards": {}, "potcar_symbols": ["pbe Mg_pv"], "is_hubbard": false}, "energy": -3.18719007, "data": {"formation_energy_per_atom": 0.0, "elements": ["Mg"], "band_gap": 0.026200000000000223, "cif": "#\\#CIF1.1\n##########################################################################\n# Crystallographic Information Format file \n# Produced by PyCifRW module\n# \n# This is a CIF file. CIF has been adopted by the International\n# Union of Crystallography as the standard for data archiving and \n# transmission.\n#\n# For information on this file format, follow the CIF links at\n# http://www.iucr.org\n##########################################################################\n\ndata_Mg\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.18377279\n_cell_length_b 3.18377279595\n_cell_length_c 5.24943967\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.000000042\n_chemical_name_systematic 'Generated by pymatgen'\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg\n_chemical_formula_sum Mg2\n_cell_volume 46.0816174934\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n \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_attached_hydrogens\n _atom_site_B_iso_or_equiv\n _atom_site_occupancy\n Mg Mg1 1 0.333333 0.666667 0.250000 0 . 1\n Mg Mg2 1 0.666667 0.333333 0.750000 0 . 1\n \n", "e_above_hull": 0, "nelements": 1, "pretty_formula": "Mg", "energy": -3.18719007, "hubbards": {}, "nsites": 2, "material_id": "mp-153", "unit_cell_formula": {"Mg": 2.0}, "volume": 46.081617493391995, "is_compatible": true, "total_magnetization": 0.0, "is_hubbard": false, "task_ids": ["mp-153"], "spacegroup": {"symbol": "P6_3/mmc", "number": 194, "point_group": "6/mmm", "source": "spglib", "crystal_system": "hexagonal", "hall": "-P 6c 2c"}, "energy_per_atom": -1.593595035, "density": 1.75164851714211, "icsd_id": [181728, 76259, 52260, 181254, 53767, 76748, 162414, 642653, 76145, 77908, 170902, 654648, 166868, 642651, 168829, 642655]}, "composition": {"Mg": 2.0}, "@class": "ComputedStructureEntry", "@module": "pymatgen.entries.computed_entries"}
1 change: 1 addition & 0 deletions tests/test_files/MnO2_batt.json
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