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TiO2_entries.json
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TiO2_entries.json
1
[{"parameters": {"run_type": "GGA", "hubbards": {}, "potcar_symbols": ["pbe O", "pbe Ti_pv"], "is_hubbard": false}, "correction": 0.0, "composition": {"O": 8.0, "Ti": 4.0}, "entry_id": 25334, "structure": {"lattice": {"a": 5.9643540049751635, "volume": 150.03067761588906, "c": 5.96442036, "b": 5.964354003293289, "matrix": [[5.165262930259137, 0.0, 2.9822101800433307], [1.7216521483285105, 4.869892709185586, 2.9822101800137406], [0.0, 0.0, 5.96442036]], "@class": "Lattice", "alpha": 59.999631969, "beta": 59.999631978, "gamma": 60.000736039, "@module": "pymatgen.core.lattice"}, "sites": [{"properties": {"coordination_no": 6, "forces": [0.00774979, -0.00244393, 0.0]}, "abc": [0.79713299, 0.23427793, 0.23429454], "occu": 1, "species": [{"occu": 1, "element": "O", "@class": "Element", "@module": "pymatgen.core.periodic_table"}], "label": "O", "xyz": [4.520746585224084, 1.140908383230091, 4.473315270037759]}, {"properties": {"coordination_no": 6, "forces": [-0.00401445, -0.00283864, -0.00646981]}, "abc": [0.23429454, 0.23429454, 0.23427793], "occu": 1, "species": [{"occu": 1, "element": "O", "@class": "Element", "@module": "pymatgen.core.periodic_table"}], "label": "O", "xyz": [1.6135666003567566, 1.1409892721479906, 2.7947631802168607]}, {"properties": {"coordination_no": 6, "forces": [0.00401445, 0.00283864, -0.00646981]}, "abc": [0.76570546, 0.76570546, 0.20286701], "occu": 1, "species": [{"occu": 1, "element": "O", "@class": "Element", "@module": "pymatgen.core.periodic_table"}], "label": "O", "xyz": [5.27334847823089, 3.728903437037595, 5.776973360247188]}, {"properties": {"coordination_no": 6, "forces": [-0.0002791, -0.00812122, 0.0]}, "abc": [0.76572207, 0.20286701, 0.76570546], "occu": 1, "species": [{"occu": 1, "element": "O", "@class": "Element", "@module": "pymatgen.core.periodic_table"}], "label": "O", "xyz": [4.304422246643774, 0.9879405729332793, 7.4555254500359665]}, {"properties": {"coordination_no": 6, "forces": [0.0002791, 0.00812122, 0.0]}, "abc": [0.23427793, 0.79713299, 0.23429454], "occu": 1, "species": [{"occu": 1, "element": "O", "@class": "Element", "@module": "pymatgen.core.periodic_table"}], "label": "O", "xyz": [2.582492831943874, 3.881952136252307, 4.473315270021105]}, {"properties": {"coordination_no": 6, "forces": [-0.00401445, -0.00283864, 0.00646981]}, "abc": [0.23429454, 0.23429454, 0.79713299], "occu": 1, "species": [{"occu": 1, "element": "O", "@class": "Element", "@module": "pymatgen.core.periodic_table"}], "label": "O", "xyz": [1.6135666003567566, 1.1409892721479906, 6.1518673598098825]}, {"properties": {"coordination_no": 6, "forces": [-0.00774979, 0.00244393, 0.0]}, "abc": [0.20286701, 0.76572207, 0.76570546], "occu": 1, "species": [{"occu": 1, "element": "O", "@class": "Element", "@module": "pymatgen.core.periodic_table"}], "label": "O", "xyz": [2.366168493363564, 3.728984325955495, 7.455525450019312]}, {"properties": {"coordination_no": 6, "forces": [0.00401445, 0.00283864, 0.00646981]}, "abc": [0.76570546, 0.76570546, 0.76572207], "occu": 1, "species": [{"occu": 1, "element": "O", "@class": "Element", "@module": "pymatgen.core.periodic_table"}], "label": "O", "xyz": [5.27334847823089, 3.728903437037595, 9.134077539840211]}, {"properties": {"coordination_no": 6, "forces": [0.0, 0.0, 0.0]}, "abc": [0.5, 0.0, 0.0], "occu": 1, "species": [{"occu": 1, "element": "Ti", "@class": "Element", "@module": "pymatgen.core.periodic_table"}], "label": "Ti", "xyz": [2.5826314651295683, 0.0, 1.4911050900216654]}, {"properties": {"coordination_no": 6, "forces": [0.0, 0.0, 0.0]}, "abc": [0.0, 0.0, 0.0], "occu": 1, "species": [{"occu": 1, "element": "Ti", "@class": "Element", "@module": "pymatgen.core.periodic_table"}], "label": "Ti", "xyz": [0.0, 0.0, 0.0]}, {"properties": {"coordination_no": 6, "forces": [0.0, 0.0, 0.0]}, "abc": [0.0, 0.5, 0.0], "occu": 1, "species": [{"occu": 1, "element": "Ti", "@class": "Element", "@module": "pymatgen.core.periodic_table"}], "label": "Ti", "xyz": [0.8608260741642553, 2.434946354592793, 1.4911050900068703]}, {"properties": {"coordination_no": 6, "forces": [0.0, 0.0, 0.0]}, "abc": [0.0, 0.0, 0.5], "occu": 1, "species": [{"occu": 1, "element": "Ti", "@class": "Element", "@module": "pymatgen.core.periodic_table"}], "label": "Ti", "xyz": [0.0, 0.0, 2.98221018]}], "@class": "Structure", "@module": "pymatgen.core.structure"}, "@module": "pymatgen.entries.computed_entries", "data": {"formation_energy_per_atom": -3.3420179127155563, "elements": ["O", "Ti"], "band_gap": {"energy": 1.7043, "transition": "(0.150,0.150,0.300)-\\Gamma", "direct": false}, "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_TiO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.96435400498\n_cell_length_b 5.96435400329\n_cell_length_c 5.96442036\n_cell_angle_alpha 59.999631969\n_cell_angle_beta 59.999631978\n_cell_angle_gamma 60.000736039\n_chemical_name_systematic 'Generated by pymatgen'\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiO2\n_chemical_formula_sum 'Ti4 O8'\n_cell_volume 150.030677617\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 0.797133 0.234278 0.234295 0 . 1\n O O2 1 0.234295 0.234295 0.234278 0 . 1\n O O3 1 0.765705 0.765705 0.202867 0 . 1\n O O4 1 0.765722 0.202867 0.765705 0 . 1\n O O5 1 0.234278 0.797133 0.234295 0 . 1\n O O6 1 0.234295 0.234295 0.797133 0 . 1\n O O7 1 0.202867 0.765722 0.765705 0 . 1\n O O8 1 0.765705 0.765705 0.765722 0 . 1\n Ti Ti9 1 0.500000 0.000000 0.000000 0 . 1\n Ti Ti10 1 0.000000 0.000000 0.000000 0 . 1\n Ti Ti11 1 0.000000 0.500000 0.000000 0 . 1\n Ti Ti12 1 0.000000 0.000000 0.500000 0 . 1\n \n", "e_above_hull": 0.17872233083333455, "nelements": 2, "pretty_formula": "TiO2", "energy": -105.53571656, "hubbards": {}, "nsites": 12, "unit_cell_formula": {"O": 8.0, "Ti": 4.0}, "volume": 150.0306776169459, "is_compatible": true, "is_hubbard": false, "icsd_id": null, "spacegroup": {"symbol": "Fd-3m", "number": 227, "point_group": "m-3m", "source": "spglib", "crystal_system": "cubic", "hall": "-F 4vw 2vw 3"}, "energy_per_atom": -8.794643046666666, "density": 3.535666366394422}, "energy": -105.53571656, "@class": "ComputedStructureEntry"}, {"parameters": {"run_type": "GGA", "hubbards": {}, "potcar_symbols": ["pbe O", "pbe Ti_pv"], "is_hubbard": false}, "correction": 0.0, "composition": {"O": 8.0, "Ti": 4.0}, "entry_id": 25263, "structure": {"lattice": {"a": 5.964965328822052, "volume": 150.07514577062753, "c": 5.96496533, "b": 5.964965329853538, "matrix": [[5.165811510003947, 0.0, 2.9824826599931655], [1.721937170056161, 4.870373799999773, 2.982482659967946], [0.0, 0.0, 5.96496533]], "@class": "Lattice", "alpha": 60.000000055, "beta": 60.000000049, "gamma": 60.000000038, "@module": "pymatgen.core.lattice"}, "sites": [{"properties": {"coordination_no": 6, "forces": [0.00060269, 0.00042617, 0.00104389]}, "abc": [0.26574477, 0.26574477, 0.26574477], "occu": 1, "species": [{"occu": 1, "element": "O", "@class": "Element", "@module": "pymatgen.core.periodic_table"}], "label": "O", "xyz": [1.8303831888003772, 1.2942763652949658, 3.1703166766898665]}, {"properties": {"coordination_no": 6, "forces": [-0.00120538, 0.00042617, 0.0]}, "abc": [0.70276569, 0.26574477, 0.26574477], "occu": 1, "species": [{"occu": 1, "element": "O", "@class": "Element", "@module": "pymatgen.core.periodic_table"}], "label": "O", "xyz": [4.0879508874488915, 1.2942763652949658, 4.473723992644127]}, {"properties": {"coordination_no": 6, "forces": [0.0, -0.0012785, 0.0]}, "abc": [0.26574477, 0.70276569, 0.26574477], "occu": 1, "species": [{"occu": 1, "element": "O", "@class": "Element", "@module": "pymatgen.core.periodic_table"}], "label": "O", "xyz": [2.5829057550405174, 3.4227316041147624, 4.473723992633105]}, {"properties": {"coordination_no": 6, "forces": [0.00060269, 0.00042617, -0.00104389]}, "abc": [0.26574477, 0.26574477, 0.70276569], "occu": 1, "species": [{"occu": 1, "element": "O", "@class": "Element", "@module": "pymatgen.core.periodic_table"}], "label": "O", "xyz": [1.8303831888003772, 1.2942763652949658, 5.77713131297457]}, {"properties": {"coordination_no": 6, "forces": [-0.00060269, -0.00042617, 0.00104389]}, "abc": [0.73425523, 0.73425523, 0.29723431], "occu": 1, "species": [{"occu": 1, "element": "O", "@class": "Element", "@module": "pymatgen.core.periodic_table"}], "label": "O", "xyz": [5.0573654912597314, 3.5760974347048076, 6.152799336986543]}, {"properties": {"coordination_no": 6, "forces": [0.0, 0.0012785, 0.0]}, "abc": [0.73425523, 0.29723431, 0.73425523], "occu": 1, "species": [{"occu": 1, "element": "O", "@class": "Element", "@module": "pymatgen.core.periodic_table"}], "label": "O", "xyz": [4.304842925019591, 1.4476421958850105, 7.456206657328007]}, {"properties": {"coordination_no": 6, "forces": [0.00120538, -0.00042617, 0.0]}, "abc": [0.29723431, 0.73425523, 0.73425523], "occu": 1, "species": [{"occu": 1, "element": "O", "@class": "Element", "@module": "pymatgen.core.periodic_table"}], "label": "O", "xyz": [2.799797792611217, 3.5760974347048076, 7.456206657316986]}, {"properties": {"coordination_no": 6, "forces": [-0.00060269, -0.00042617, -0.00104389]}, "abc": [0.73425523, 0.73425523, 0.73425523], "occu": 1, "species": [{"occu": 1, "element": "O", "@class": "Element", "@module": "pymatgen.core.periodic_table"}], "label": "O", "xyz": [5.0573654912597314, 3.5760974347048076, 8.759613973271247]}, {"properties": {"coordination_no": 6, "forces": [0.0, 0.0, 0.0]}, "abc": [0.5, 0.5, 0.0], "occu": 1, "species": [{"occu": 1, "element": "Ti", "@class": "Element", "@module": "pymatgen.core.periodic_table"}], "label": "Ti", "xyz": [3.443874340030054, 2.4351868999998865, 2.9824826599805556]}, {"properties": {"coordination_no": 6, "forces": [0.0, 0.0, 0.0]}, "abc": [0.5, 0.0, 0.5], "occu": 1, "species": [{"occu": 1, "element": "Ti", "@class": "Element", "@module": "pymatgen.core.periodic_table"}], "label": "Ti", "xyz": [2.5829057550019736, 0.0, 4.473723994996583]}, {"properties": {"coordination_no": 6, "forces": [0.0, 0.0, 0.0]}, "abc": [0.0, 0.5, 0.5], "occu": 1, "species": [{"occu": 1, "element": "Ti", "@class": "Element", "@module": "pymatgen.core.periodic_table"}], "label": "Ti", "xyz": [0.8609685850280805, 2.4351868999998865, 4.473723994983973]}, {"properties": {"coordination_no": 6, "forces": [0.0, 0.0, 0.0]}, "abc": [0.5, 0.5, 0.5], "occu": 1, "species": [{"occu": 1, "element": "Ti", "@class": "Element", "@module": "pymatgen.core.periodic_table"}], "label": "Ti", "xyz": [3.443874340030054, 2.4351868999998865, 5.964965324980556]}], "@class": "Structure", "@module": "pymatgen.core.structure"}, "@module": "pymatgen.entries.computed_entries", "data": {"formation_energy_per_atom": -3.342038792715556, "elements": ["O", "Ti"], "band_gap": {"energy": 1.7044000000000001, "transition": "(0.150,0.150,0.300)-\\Gamma", "direct": false}, "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_TiO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.96496532882\n_cell_length_b 5.96496532985\n_cell_length_c 5.96496533\n_cell_angle_alpha 60.000000055\n_cell_angle_beta 60.000000049\n_cell_angle_gamma 60.000000038\n_chemical_name_systematic 'Generated by pymatgen'\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiO2\n_chemical_formula_sum 'Ti4 O8'\n_cell_volume 150.075145771\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 0.265745 0.265745 0.265745 0 . 1\n O O2 1 0.702766 0.265745 0.265745 0 . 1\n O O3 1 0.265745 0.702766 0.265745 0 . 1\n O O4 1 0.265745 0.265745 0.702766 0 . 1\n O O5 1 0.734255 0.734255 0.297234 0 . 1\n O O6 1 0.734255 0.297234 0.734255 0 . 1\n O O7 1 0.297234 0.734255 0.734255 0 . 1\n O O8 1 0.734255 0.734255 0.734255 0 . 1\n Ti Ti9 1 0.500000 0.500000 0.000000 0 . 1\n Ti Ti10 1 0.500000 0.000000 0.500000 0 . 1\n Ti Ti11 1 0.000000 0.500000 0.500000 0 . 1\n Ti Ti12 1 0.500000 0.500000 0.500000 0 . 1\n \n", "e_above_hull": 0.17870145083333355, "nelements": 2, "pretty_formula": "TiO2", "energy": -105.53596712, "is_hubbard": false, "nsites": 12, "unit_cell_formula": {"O": 8.0, "Ti": 4.0}, "volume": 150.07514577051984, "is_compatible": true, "hubbards": {}, "icsd_id": null, "spacegroup": {"symbol": "Fd-3m", "number": 227, "point_group": "m-3m", "source": "spglib", "crystal_system": "cubic", "hall": "-F 4vw 2vw 3"}, "energy_per_atom": -8.794663926666667, "density": 3.5346187275321714}, "energy": -105.53596712, "@class": "ComputedStructureEntry"}, {"parameters": {"run_type": "GGA", "hubbards": {}, "potcar_symbols": ["pbe O", "pbe Ti_pv"], "is_hubbard": false}, "correction": 0.0, "composition": {"O": 8.0, "Ti": 4.0}, "entry_id": 25262, "structure": {"lattice": {"a": 5.966814194057574, "volume": 150.21473790961198, "c": 5.96681419, "b": 5.966814196619976, "matrix": [[5.167412669997111, 0.0, 2.9834071000050035], [1.722470890009755, 4.871883389982118, 2.983407100023568], [0.0, 0.0, 5.96681419]], "@class": "Lattice", "alpha": 59.999999981, "beta": 59.999999967, "gamma": 59.999999992, "@module": "pymatgen.core.lattice"}, "sites": [{"properties": {"coordination_no": 6, "forces": [-0.00120766, -0.00085394, -0.00209173]}, "abc": [0.2657991, 0.2657991, 0.2657991], "occu": 1, "species": [{"occu": 1, "element": "O", "@class": "Element", "@module": "pymatgen.core.periodic_table"}], "label": "O", "xyz": 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1.294942220362196, 5.7782736045271275]}, {"properties": {"coordination_no": 6, "forces": [0.0, -0.00256183, 0.0]}, "abc": [0.7342009, 0.2973973, 0.7342009], "occu": 1, "species": [{"occu": 1, "element": "O", "@class": "Element", "@module": "pymatgen.core.periodic_table"}], "label": "O", "xyz": [4.306177225000781, 1.4488849660955287, 7.458517742668674]}, {"properties": {"coordination_no": 6, "forces": [0.00120766, 0.00085394, -0.00209173]}, "abc": [0.7342009, 0.7342009, 0.2973973], "occu": 1, "species": [{"occu": 1, "element": "O", "@class": "Element", "@module": "pymatgen.core.periodic_table"}], "label": "O", "xyz": [5.058558710652245, 3.5769411696199223, 6.155354785501444]}, {"properties": {"coordination_no": 6, "forces": [-0.00241532, 0.00085394, 0.0]}, "abc": [0.2973973, 0.7342009, 0.7342009], "occu": 1, "species": [{"occu": 1, "element": "O", "@class": "Element", "@module": "pymatgen.core.periodic_table"}], "label": "O", "xyz": [2.801414253711895, 3.5769411696199223, 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0.5], "occu": 1, "species": [{"occu": 1, "element": "Ti", "@class": "Element", "@module": "pymatgen.core.periodic_table"}], "label": "Ti", "xyz": [0.8612354450048775, 2.435941694991059, 4.4751106450117835]}, {"properties": {"coordination_no": 6, "forces": [0.0, 0.0, 0.0]}, "abc": [0.5, 0.5, 0.5], "occu": 1, "species": [{"occu": 1, "element": "Ti", "@class": "Element", "@module": "pymatgen.core.periodic_table"}], "label": "Ti", "xyz": [3.444941780003433, 2.435941694991059, 5.966814195014285]}], "@class": "Structure", "@module": "pymatgen.core.structure"}, "@module": "pymatgen.entries.computed_entries", "data": {"formation_energy_per_atom": -3.3420484202155563, "elements": ["O", "Ti"], "band_gap": {"energy": 1.7036, "transition": "(0.150,0.150,0.300)-\\Gamma", "direct": false}, "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_TiO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.96681419406\n_cell_length_b 5.96681419662\n_cell_length_c 5.96681419\n_cell_angle_alpha 59.999999981\n_cell_angle_beta 59.999999967\n_cell_angle_gamma 59.999999992\n_chemical_name_systematic 'Generated by pymatgen'\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiO2\n_chemical_formula_sum 'Ti4 O8'\n_cell_volume 150.21473791\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 0.265799 0.265799 0.265799 0 . 1\n O O2 1 0.702603 0.265799 0.265799 0 . 1\n O O3 1 0.265799 0.702603 0.265799 0 . 1\n O O4 1 0.265799 0.265799 0.702603 0 . 1\n O O5 1 0.734201 0.297397 0.734201 0 . 1\n O O6 1 0.734201 0.734201 0.297397 0 . 1\n O O7 1 0.297397 0.734201 0.734201 0 . 1\n O O8 1 0.734201 0.734201 0.734201 0 . 1\n Ti Ti9 1 0.500000 0.000000 0.500000 0 . 1\n Ti Ti10 1 0.500000 0.500000 0.000000 0 . 1\n Ti Ti11 1 0.000000 0.500000 0.500000 0 . 1\n Ti Ti12 1 0.500000 0.500000 0.500000 0 . 1\n \n", "e_above_hull": 0.17869182333333455, "nelements": 2, "pretty_formula": "TiO2", "energy": -105.53608265, "hubbards": {}, "nsites": 12, "unit_cell_formula": {"O": 8.0, "Ti": 4.0}, "volume": 150.2147379102473, "is_compatible": true, "is_hubbard": false, "icsd_id": null, "spacegroup": {"symbol": "Fd-3m", "number": 227, "point_group": "m-3m", "source": "spglib", "crystal_system": "cubic", "hall": "-F 4vw 2vw 3"}, 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{"properties": {"coordination_no": 4, "forces": [0.00929106, 0.02797906, -0.02466459]}, "abc": [0.72901269, 0.14878705, 0.54592411], "occu": 1, "species": [{"occu": 1, "element": "O", "@class": "Element", "@module": "pymatgen.core.periodic_table"}], "label": "O", "xyz": [3.676522840889919, 0.7236761731635716, 3.344784138441925]}, {"properties": {"coordination_no": 4, "forces": [0.00929106, -0.02797906, 0.02466459]}, "abc": [0.58022564, 0.85121295, 0.12074189], "occu": 1, "species": [{"occu": 1, "element": "O", "@class": "Element", "@module": "pymatgen.core.periodic_table"}], "label": "O", "xyz": [0.8683841223726341, 4.140162266832191, 0.7397650170048359]}], "@class": "Structure", "@module": "pymatgen.core.structure"}, "@module": "pymatgen.entries.computed_entries", "data": {"formation_energy_per_atom": -3.469734246048889, "elements": ["O", "Ti"], "band_gap": null, "cif": "#\\#CIF1.1\n##########################################################################\n# Crystallographic Information Format file \n# Produced by PyCifRW module\n# \n# This is a CIF file. 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_atom_site_B_iso_or_equiv\n _atom_site_occupancy\n Ti Ti1 1 0.533273 0.533273 0.000000 0 . 1\n Ti Ti2 1 0.000000 0.466727 0.666667 0 . 1\n Ti Ti3 1 0.466727 0.000000 0.333333 0 . 1\n O O4 1 0.419774 0.270987 0.212591 0 . 1\n O O5 1 0.148787 0.729013 0.454076 0 . 1\n O O6 1 0.851213 0.580226 0.879258 0 . 1\n O O7 1 0.270987 0.419774 0.787409 0 . 1\n O O8 1 0.729013 0.148787 0.545924 0 . 1\n O O9 1 0.580226 0.851213 0.120742 0 . 1\n \n", "e_above_hull": 0.05100599750000079, "nelements": 2, "pretty_formula": "TiO2", "energy": -80.30123442, "is_hubbard": false, "nsites": 9, "unit_cell_formula": {"O": 6.0, "Ti": 3.0}, "volume": 167.36456525369292, "is_compatible": true, "hubbards": {}, "icsd_id": 41493, "spacegroup": {"symbol": "P3_121", "number": 152, "point_group": "32", "source": "spglib", "crystal_system": "trigonal", "hall": "P 31 2="}, "energy_per_atom": -8.92235938, "density": 2.3771090073943926}, "energy": -80.30123442, "@class": "ComputedStructureEntry"}, {"parameters": {"run_type": "GGA", "hubbards": {}, "potcar_symbols": ["pbe O", "pbe Ti_pv"], "is_hubbard": false}, "correction": 0.0, "composition": {"O": 8.0, "Ti": 4.0}, "entry_id": 9173, "structure": {"lattice": {"a": 2.98206301, "volume": 141.60692402804324, "c": 9.55646497, "b": 4.96901607, "matrix": [[2.98206301, 0.0, 1.8259869600261109e-16], [-3.0426448125186306e-16, 4.96901607, 3.0426448125186306e-16], [0.0, 0.0, 9.55646497]], "@class": "Lattice", "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "@module": "pymatgen.core.lattice"}, "sites": [{"properties": {"coordination_no": 6, "forces": [0.0, 0.00137122, 0.00163116]}, "abc": [0.25, 0.29688203, 0.46896155], "occu": 1, "species": [{"occu": 1, "element": "O", "@class": "Element", "@module": "pymatgen.core.periodic_table"}], "label": "O", "xyz": [0.7455157524999999, 1.4752115779642223, 4.481614624851904]}, {"properties": {"coordination_no": 6, "forces": [0.0, -0.00137122, -0.00163116]}, "abc": [0.75, 0.70311797, 0.53103845], "occu": 1, "species": 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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_TiO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.98206301\n_cell_length_b 4.96901607\n_cell_length_c 9.55646497\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_chemical_name_systematic 'Generated by pymatgen'\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiO2\n_chemical_formula_sum 'Ti4 O8'\n_cell_volume 141.606924028\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 0.250000 0.296882 0.468962 0 . 1\n O O2 1 0.750000 0.703118 0.531038 0 . 1\n O O3 1 0.750000 0.796882 0.031038 0 . 1\n O O4 1 0.250000 0.203118 0.968962 0 . 1\n O O5 1 0.250000 0.638500 0.267734 0 . 1\n O O6 1 0.750000 0.361500 0.732266 0 . 1\n O O7 1 0.750000 0.138500 0.232266 0 . 1\n O O8 1 0.250000 0.861500 0.767734 0 . 1\n Ti Ti9 1 0.250000 0.576660 0.637811 0 . 1\n Ti Ti10 1 0.750000 0.423340 0.362189 0 . 1\n Ti Ti11 1 0.750000 0.076660 0.862189 0 . 1\n Ti Ti12 1 0.250000 0.923340 0.137811 0 . 1\n \n", "e_above_hull": 0.05920183166666604, "nelements": 2, "pretty_formula": "TiO2", "energy": -106.96996255, "hubbards": {}, "nsites": 12, "unit_cell_formula": {"O": 8.0, "Ti": 4.0}, "volume": 141.60692402804324, "is_compatible": true, "is_hubbard": false, "icsd_id": 75179, "spacegroup": {"symbol": "Pmcn", "number": 62, "point_group": "mmm", "source": "spglib", "crystal_system": "orthorhombic", "hall": "-P 2n 2a"}, "energy_per_atom": -8.914163545833334, "density": 3.745992114570261}, "energy": -106.96996255, "@class": "ComputedStructureEntry"}, {"parameters": {"run_type": "GGA", "hubbards": {}, "potcar_symbols": ["pbe O", "pbe Ti_pv"], "is_hubbard": false}, "correction": 0.0, "composition": {"O": 16.0, "Ti": 8.0}, "entry_id": 1840, "structure": {"lattice": {"a": 5.18107495, "volume": 264.83736875207774, "c": 9.27393462, "b": 5.51182423, "matrix": [[5.18107495, 0.0, 3.172493426830017e-16], [-3.3750189503661623e-16, 5.51182423, 3.3750189503661623e-16], [0.0, 0.0, 9.27393462]], "@class": "Lattice", "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "@module": "pymatgen.core.lattice"}, "sites": [{"properties": {"coordination_no": 5, "forces": [-0.00014961, -0.00067605, 0.00076028]}, "abc": [0.4643146, 0.39186209, 0.7297274], "occu": 1, "species": [{"occu": 1, "element": "O", "@class": "Element", "@module": "pymatgen.core.periodic_table"}], "label": "O", "xyz": [2.4056487429792703, 2.159874962480441, 6.767444198022589]}, {"properties": 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{"coordination_no": 5, "forces": [0.00014961, 0.00067605, -0.00076028]}, "abc": [0.5356854, 0.60813791, 0.2702726], "occu": 1, "species": [{"occu": 1, "element": "O", "@class": "Element", "@module": "pymatgen.core.periodic_table"}], "label": "O", "xyz": [2.77542620702073, 3.3519492675195592, 2.5064904219774125]}, {"properties": {"coordination_no": 5, "forces": [0.00014961, -0.00067605, 0.00076028]}, "abc": [0.0356854, 0.39186209, 0.2297274], "occu": 1, "species": [{"occu": 1, "element": "O", "@class": "Element", "@module": "pymatgen.core.periodic_table"}], "label": "O", "xyz": [0.18488873202072986, 2.159874962480441, 2.130476888022588]}, {"properties": {"coordination_no": 5, "forces": [-0.00014961, 0.00067605, 0.00076028]}, "abc": [0.9643146, 0.10813791, 0.7297274], "occu": 1, "species": [{"occu": 1, "element": "O", "@class": "Element", "@module": "pymatgen.core.periodic_table"}], "label": "O", "xyz": [4.99618621797927, 0.5960371525195594, 6.767444198022589]}, {"properties": {"coordination_no": 5, "forces": [-0.00014961, -0.00067605, -0.00076028]}, "abc": [0.4643146, 0.89186209, 0.7702726], "occu": 1, "species": [{"occu": 1, "element": "O", "@class": "Element", "@module": "pymatgen.core.periodic_table"}], "label": "O", "xyz": [2.40564874297927, 4.9157870774804415, 7.143457731977413]}, {"properties": {"coordination_no": 5, "forces": [0.00020453, -0.00197686, 0.00121832]}, "abc": [0.81656633, 0.85167838, 0.98969286], "occu": 1, "species": [{"occu": 1, "element": "O", "@class": "Element", "@module": "pymatgen.core.periodic_table"}], "label": "O", "xyz": [4.2306913573764335, 4.694301531051147, 9.178346877520813]}, {"properties": {"coordination_no": 5, "forces": [0.00020453, 0.00197686, -0.00121832]}, "abc": [0.31656633, 0.14832162, 0.51030714], "occu": 1, "species": [{"occu": 1, "element": "O", "@class": "Element", "@module": "pymatgen.core.periodic_table"}], "label": "O", "xyz": [1.6401538823764337, 0.8175226989488525, 4.732555052479187]}, {"properties": 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{"properties": {"coordination_no": 5, "forces": [-0.00020453, -0.00197686, 0.00121832]}, "abc": [0.68343367, 0.85167838, 0.48969286], "occu": 1, "species": [{"occu": 1, "element": "O", "@class": "Element", "@module": "pymatgen.core.periodic_table"}], "label": "O", "xyz": [3.5409210676235663, 4.694301531051147, 4.541379567520814]}, {"properties": {"coordination_no": 5, "forces": [0.00020453, 0.00197686, 0.00121832]}, "abc": [0.31656633, 0.64832162, 0.98969286], "occu": 1, "species": [{"occu": 1, "element": "O", "@class": "Element", "@module": "pymatgen.core.periodic_table"}], "label": "O", "xyz": [1.6401538823764334, 3.573434813948853, 9.178346877520813]}, {"properties": {"coordination_no": 5, "forces": [0.00020453, -0.00197686, -0.00121832]}, "abc": [0.81656633, 0.35167838, 0.51030714], "occu": 1, "species": [{"occu": 1, "element": "O", "@class": "Element", "@module": "pymatgen.core.periodic_table"}], "label": "O", "xyz": [4.2306913573764335, 1.9383894160511475, 4.732555052479187]}, {"properties": {"coordination_no": 5, "forces": [0.00071496, 0.00101048, 0.00183189]}, "abc": [0.13814582, 0.40726473, 0.62898669], "occu": 1, "species": [{"occu": 1, "element": "Ti", "@class": "Element", "@module": "pymatgen.core.periodic_table"}], "label": "Ti", "xyz": [0.7157438474492089, 2.244771606838408, 5.8331814399102075]}, {"properties": {"coordination_no": 5, "forces": [0.00071496, -0.00101048, -0.00183189]}, "abc": [0.63814582, 0.59273527, 0.87101331], "occu": 1, "species": [{"occu": 1, "element": "Ti", "@class": "Element", "@module": "pymatgen.core.periodic_table"}], "label": "Ti", "xyz": [3.306281322449209, 3.2670526231615926, 8.077720490089792]}, {"properties": {"coordination_no": 5, "forces": [-0.00071496, 0.00101048, -0.00183189]}, "abc": [0.36185418, 0.90726473, 0.37101331], "occu": 1, "species": [{"occu": 1, "element": "Ti", "@class": "Element", "@module": "pymatgen.core.periodic_table"}], "label": "Ti", "xyz": [1.874793627550791, 5.000683721838408, 3.440753180089793]}, {"properties": {"coordination_no": 5, "forces": [-0.00071496, -0.00101048, 0.00183189]}, "abc": [0.86185418, 0.09273527, 0.12898669], "occu": 1, "species": [{"occu": 1, "element": "Ti", "@class": "Element", "@module": "pymatgen.core.periodic_table"}], "label": "Ti", "xyz": [4.465331102550791, 0.5111405081615921, 1.196214129910208]}, {"properties": {"coordination_no": 5, "forces": [-0.00071496, -0.00101048, -0.00183189]}, "abc": [0.86185418, 0.59273527, 0.37101331], "occu": 1, "species": [{"occu": 1, "element": "Ti", "@class": "Element", "@module": "pymatgen.core.periodic_table"}], "label": "Ti", "xyz": [4.465331102550791, 3.2670526231615926, 3.440753180089793]}, {"properties": {"coordination_no": 5, "forces": [-0.00071496, 0.00101048, 0.00183189]}, "abc": [0.36185418, 0.40726473, 0.12898669], "occu": 1, "species": [{"occu": 1, "element": "Ti", "@class": "Element", "@module": "pymatgen.core.periodic_table"}], "label": "Ti", "xyz": [1.874793627550791, 2.244771606838408, 1.196214129910208]}, {"properties": {"coordination_no": 5, "forces": [0.00071496, -0.00101048, 0.00183189]}, "abc": [0.63814582, 0.09273527, 0.62898669], "occu": 1, "species": [{"occu": 1, "element": "Ti", "@class": "Element", "@module": "pymatgen.core.periodic_table"}], "label": "Ti", "xyz": [3.306281322449209, 0.5111405081615921, 5.8331814399102075]}, {"properties": {"coordination_no": 5, "forces": [0.00071496, 0.00101048, -0.00183189]}, "abc": [0.13814582, 0.90726473, 0.87101331], "occu": 1, "species": [{"occu": 1, "element": "Ti", "@class": "Element", "@module": "pymatgen.core.periodic_table"}], "label": "Ti", "xyz": [0.7157438474492087, 5.000683721838408, 8.077720490089792]}], "@class": "Structure", "@module": "pymatgen.core.structure"}, "@module": "pymatgen.entries.computed_entries", "data": {"formation_energy_per_atom": -3.5007526260488895, "elements": ["O", "Ti"], "band_gap": {"energy": 2.2984, "transition": "\\Gamma-(0.000,0.000,0.133)", "direct": false}, "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_TiO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.18107495\n_cell_length_b 5.51182423\n_cell_length_c 9.27393462\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_chemical_name_systematic 'Generated by pymatgen'\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiO2\n_chemical_formula_sum 'Ti8 O16'\n_cell_volume 264.837368752\n_cell_formula_units_Z 8\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 0.464315 0.391862 0.729727 0 . 1\n O O2 1 0.964315 0.608138 0.770273 0 . 1\n O O3 1 0.035685 0.891862 0.270273 0 . 1\n O O4 1 0.535685 0.108138 0.229727 0 . 1\n O O5 1 0.535685 0.608138 0.270273 0 . 1\n O O6 1 0.035685 0.391862 0.229727 0 . 1\n O O7 1 0.964315 0.108138 0.729727 0 . 1\n O O8 1 0.464315 0.891862 0.770273 0 . 1\n O O9 1 0.816566 0.851678 0.989693 0 . 1\n O O10 1 0.316566 0.148322 0.510307 0 . 1\n O O11 1 0.683434 0.351678 0.010307 0 . 1\n O O12 1 0.183434 0.648322 0.489693 0 . 1\n O O13 1 0.183434 0.148322 0.010307 0 . 1\n O O14 1 0.683434 0.851678 0.489693 0 . 1\n O O15 1 0.316566 0.648322 0.989693 0 . 1\n O O16 1 0.816566 0.351678 0.510307 0 . 1\n Ti Ti17 1 0.138146 0.407265 0.628987 0 . 1\n Ti Ti18 1 0.638146 0.592735 0.871013 0 . 1\n Ti Ti19 1 0.361854 0.907265 0.371013 0 . 1\n Ti Ti20 1 0.861854 0.092735 0.128987 0 . 1\n Ti Ti21 1 0.861854 0.592735 0.371013 0 . 1\n Ti Ti22 1 0.361854 0.407265 0.128987 0 . 1\n Ti Ti23 1 0.638146 0.092735 0.628987 0 . 1\n Ti Ti24 1 0.138146 0.907265 0.871013 0 . 1\n \n", "e_above_hull": 0.0199876175, "nelements": 2, "pretty_formula": "TiO2", "energy": -214.88106624, "is_hubbard": false, "nsites": 24, "unit_cell_formula": {"O": 16.0, "Ti": 8.0}, "volume": 264.83736875207774, "is_compatible": true, "hubbards": {}, "icsd_id": 154606, "spacegroup": {"symbol": "Pcab", "number": 61, "point_group": "mmm", "source": "spglib", "crystal_system": "orthorhombic", "hall": "-P 2bc 2ac"}, "energy_per_atom": -8.95337776, "density": 4.005918222772996}, "energy": -214.88106624, "@class": "ComputedStructureEntry"}, {"parameters": {"run_type": "GGA", "hubbards": {}, "potcar_symbols": ["pbe O", "pbe Ti_pv"], "is_hubbard": false}, "correction": 0.0, "composition": {"O": 8.0, "Ti": 4.0}, "entry_id": 1439, "structure": {"lattice": {"a": 4.58538821, "volume": 126.29660952605455, "c": 5.58117108, "b": 4.93503511, "matrix": [[4.58538821, 0.0, 2.8077404971122557e-16], [-3.0218374755706534e-16, 4.93503511, 3.0218374755706534e-16], [0.0, 0.0, 5.58117108]], "@class": "Lattice", "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "@module": "pymatgen.core.lattice"}, "sites": [{"properties": {"coordination_no": 5, "forces": [0.00083055, -0.00112662, 0.00075357]}, "abc": [0.72868262, 0.08125462, 0.38063824], "occu": 1, "species": [{"occu": 1, "element": "O", "@class": "Element", "@module": "pymatgen.core.periodic_table"}], "label": "O", "xyz": [3.3412926945799097, 0.4009944025497082, 2.1244071370301]}, {"properties": {"coordination_no": 5, "forces": [0.00083055, 0.00112662, -0.00075357]}, "abc": [0.22868262, 0.91874538, 0.11936176], "occu": 1, "species": [{"occu": 1, "element": "O", "@class": "Element", "@module": "pymatgen.core.periodic_table"}], "label": "O", "xyz": [1.04859858957991, 4.534040707450292, 0.666178402969901]}, {"properties": {"coordination_no": 5, "forces": [-0.00083055, -0.00112662, -0.00075357]}, "abc": [0.77131738, 0.58125462, 0.11936176], "occu": 1, "species": [{"occu": 1, "element": "O", "@class": "Element", "@module": "pymatgen.core.periodic_table"}], "label": "O", "xyz": [3.5367896204200897, 2.8685119575497087, 0.6661784029699012]}, {"properties": {"coordination_no": 5, "forces": [-0.00083055, 0.00112662, 0.00075357]}, "abc": [0.27131738, 0.41874538, 0.38063824], "occu": 1, "species": [{"occu": 1, "element": "O", "@class": "Element", "@module": "pymatgen.core.periodic_table"}], "label": "O", "xyz": [1.2440955154200894, 2.066523152450292, 2.1244071370300994]}, {"properties": {"coordination_no": 5, "forces": [0.00083055, -0.00112662, -0.00075357]}, "abc": [0.72868262, 0.58125462, 0.61936176], "occu": 1, "species": [{"occu": 1, "element": "O", "@class": "Element", "@module": "pymatgen.core.periodic_table"}], "label": "O", "xyz": [3.3412926945799097, 2.8685119575497087, 3.456763942969901]}, {"properties": {"coordination_no": 5, "forces": [0.00083055, 0.00112662, 0.00075357]}, "abc": [0.22868262, 0.41874538, 0.88063824], "occu": 1, "species": [{"occu": 1, "element": "O", "@class": "Element", "@module": "pymatgen.core.periodic_table"}], "label": "O", "xyz": [1.04859858957991, 2.066523152450292, 4.914992677030099]}, {"properties": {"coordination_no": 5, "forces": [-0.00083055, -0.00112662, 0.00075357]}, "abc": [0.77131738, 0.08125462, 0.88063824], "occu": 1, "species": [{"occu": 1, "element": "O", "@class": "Element", "@module": "pymatgen.core.periodic_table"}], "label": "O", "xyz": [3.5367896204200897, 0.4009944025497082, 4.914992677030099]}, {"properties": {"coordination_no": 5, "forces": [-0.00083055, 0.00112662, -0.00075357]}, "abc": [0.27131738, 0.91874538, 0.61936176], "occu": 1, "species": [{"occu": 1, "element": "O", "@class": "Element", "@module": "pymatgen.core.periodic_table"}], "label": "O", "xyz": [1.2440955154200894, 4.534040707450292, 3.456763942969901]}, {"properties": {"coordination_no": 5, "forces": [0.0, 0.0, -0.00188144]}, "abc": [0.5, 0.75, 0.32347602], "occu": 1, "species": [{"occu": 1, "element": "Ti", "@class": "Element", "@module": "pymatgen.core.periodic_table"}], "label": "Ti", "xyz": [2.2926941049999994, 3.7012763325, 1.805375007897502]}, {"properties": {"coordination_no": 5, "forces": [0.0, 0.0, 0.00188144]}, "abc": [0.0, 0.25, 0.17652398], "occu": 1, "species": [{"occu": 1, "element": "Ti", "@class": "Element", "@module": "pymatgen.core.periodic_table"}], "label": "Ti", "xyz": [-7.554593688926633e-17, 1.2337587775, 0.9852105321024984]}, {"properties": {"coordination_no": 5, "forces": [0.0, 0.0, 0.00188144]}, "abc": [0.5, 0.25, 0.67652398], "occu": 1, "species": [{"occu": 1, "element": "Ti", "@class": "Element", "@module": "pymatgen.core.periodic_table"}], "label": "Ti", "xyz": [2.292694105, 1.2337587775, 3.7757960721024983]}, {"properties": {"coordination_no": 5, "forces": [0.0, 0.0, -0.00188144]}, "abc": [0.0, 0.75, 0.82347602], "occu": 1, "species": [{"occu": 1, "element": "Ti", "@class": "Element", "@module": "pymatgen.core.periodic_table"}], "label": "Ti", "xyz": [-2.2663781066779903e-16, 3.7012763325, 4.595960547897501]}], "@class": "Structure", "@module": "pymatgen.core.structure"}, "@module": "pymatgen.entries.computed_entries", "data": {"formation_energy_per_atom": -3.4893530843822234, "elements": ["O", "Ti"], "band_gap": {"energy": 2.5268, "transition": "\\Gamma-Y", "direct": false}, "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_TiO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.58538821\n_cell_length_b 4.93503511\n_cell_length_c 5.58117108\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_chemical_name_systematic 'Generated by pymatgen'\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiO2\n_chemical_formula_sum 'Ti4 O8'\n_cell_volume 126.296609526\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 0.728683 0.081255 0.380638 0 . 1\n O O2 1 0.228683 0.918745 0.119362 0 . 1\n O O3 1 0.771317 0.581255 0.119362 0 . 1\n O O4 1 0.271317 0.418745 0.380638 0 . 1\n O O5 1 0.728683 0.581255 0.619362 0 . 1\n O O6 1 0.228683 0.418745 0.880638 0 . 1\n O O7 1 0.771317 0.081255 0.880638 0 . 1\n O O8 1 0.271317 0.918745 0.619362 0 . 1\n Ti Ti9 1 0.500000 0.750000 0.323476 0 . 1\n Ti Ti10 1 0.000000 0.250000 0.176524 0 . 1\n Ti Ti11 1 0.500000 0.250000 0.676524 0 . 1\n Ti Ti12 1 0.000000 0.750000 0.823476 0 . 1\n \n", "e_above_hull": 0.03138715916666612, "nelements": 2, "pretty_formula": "TiO2", "energy": -107.30373862, "hubbards": {}, "nsites": 12, "unit_cell_formula": {"O": 8.0, "Ti": 4.0}, "volume": 126.29660952605455, "is_compatible": true, "is_hubbard": false, "icsd_id": 158780, "spacegroup": {"symbol": "Pcnb", "number": 60, "point_group": "mmm", "source": "spglib", "crystal_system": "orthorhombic", "hall": "-P 2b 2ac"}, "energy_per_atom": -8.941978218333334, "density": 4.200100246302877}, "energy": -107.30373862, "@class": "ComputedStructureEntry"}, {"parameters": {"run_type": "GGA", "hubbards": {}, "potcar_symbols": ["pbe O", "pbe Ti_pv"], "is_hubbard": false}, "correction": 0.0, "composition": {"O": 8.0, "Ti": 4.0}, "entry_id": 25434, "structure": {"lattice": {"a": 5.966347366422768, "volume": 150.17947038529493, "c": 5.96634691, "b": 5.966347503544859, "matrix": [[5.167008199998556, 0.0, 2.983174007323003], [1.7223357053401285, 4.871502346659208, 2.9831740039193706], [0.0, 0.0, 5.96634691]], "@class": "Lattice", "alpha": 59.999997204, "beta": 59.999996406, "gamma": 60.000001853, "@module": "pymatgen.core.lattice"}, "sites": [{"properties": {"coordination_no": 6, "forces": [-0.01682667, -0.01189825, 0.02914465]}, "abc": [0.73432452, 0.73432452, 0.29702645], "occu": 1, "species": [{"occu": 1, "element": "O", "@class": "Element", "@module": "pymatgen.core.periodic_table"}], "label": "O", "xyz": [5.059014156402755, 3.5772636223893963, 6.15339848165428]}, {"properties": {"coordination_no": 6, "forces": [-0.01682667, -0.01189826, -0.02914465]}, "abc": [0.73432452, 0.73432452, 0.73432452], "occu": 1, "species": [{"occu": 1, "element": "O", "@class": "Element", "@module": "pymatgen.core.periodic_table"}], "label": "O", "xyz": [5.059014156402755, 3.5772636223893963, 8.762470470347743]}, {"properties": {"coordination_no": 6, "forces": [0.01682667, 0.01189825, -0.02914465]}, "abc": [0.26567648, 0.26567548, 0.70297255], "occu": 1, "species": [{"occu": 1, "element": "O", "@class": "Element", "@module": "pymatgen.core.periodic_table"}], "label": "O", "xyz": [1.8303349159441296, 1.2942387242698115, 5.779293456415191]}, {"properties": {"coordination_no": 6, "forces": [0.0, -0.03569477, 0.0]}, "abc": [0.26567648, 0.70297355, 0.26567548], "occu": 1, "species": [{"occu": 1, "element": "O", "@class": "Element", "@module": "pymatgen.core.periodic_table"}], "label": "O", "xyz": [2.5835089957814565, 3.4245372984643536, 4.474763668456751]}, {"properties": {"coordination_no": 6, "forces": [0.01682667, 0.01189826, 0.02914465]}, "abc": [0.26567648, 0.26567548, 0.26567548], "occu": 1, "species": [{"occu": 1, "element": "O", "@class": "Element", "@module": "pymatgen.core.periodic_table"}], "label": "O", "xyz": [1.8303349159441296, 1.2942387242698115, 3.1702274340686376]}, {"properties": {"coordination_no": 6, "forces": [-0.03365335, 0.01189826, 0.0]}, "abc": [0.70297355, 0.26567548, 0.26567548], "occu": 1, "species": [{"occu": 1, "element": "O", "@class": "Element", "@module": "pymatgen.core.periodic_table"}], "label": "O", "xyz": [4.089852462469472, 1.2942387242698115, 4.474760686771145]}, {"properties": {"coordination_no": 6, "forces": [0.0, 0.03569477, 0.0]}, "abc": [0.73432552, 0.29702545, 0.73432552], "occu": 1, "species": [{"occu": 1, "element": "O", "@class": "Element", "@module": "pymatgen.core.periodic_table"}], "label": "O", "xyz": [4.3058435212379225, 1.4469601766925073, 7.457940202306544]}, {"properties": {"coordination_no": 6, "forces": [0.03365335, -0.01189826, 0.0]}, "abc": [0.29702745, 0.73432452, 0.73432552], "occu": 1, "species": [{"occu": 1, "element": "O", "@class": "Element", "@module": "pymatgen.core.periodic_table"}], "label": "O", "xyz": [2.7994966098774126, 3.5772636223893963, 7.457943183992146]}, {"properties": {"coordination_no": 6, "forces": [0.0, 0.0, 0.0]}, "abc": [0.499999, 0.500001, 0.5], "occu": 1, "species": [{"occu": 1, "element": "Ti", "@class": "Element", "@module": "pymatgen.core.periodic_table"}], "label": "Ti", "xyz": [3.4446685079968478, 2.4357560448319506, 5.966347460621184]}, {"properties": {"coordination_no": 6, "forces": [0.0, 0.0, 0.0]}, "abc": [0.500001, 0.0, 0.5], "occu": 1, "species": [{"occu": 1, "element": "Ti", "@class": "Element", "@module": "pymatgen.core.periodic_table"}], "label": "Ti", "xyz": [2.583509267007478, 0.0, 4.474763441835509]}, {"properties": {"coordination_no": 6, "forces": [0.0, 0.0, 0.0]}, "abc": [1e-06, 0.500001, 0.5], "occu": 1, "species": [{"occu": 1, "element": "Ti", "@class": "Element", "@module": "pymatgen.core.periodic_table"}], "label": "Ti", "xyz": [0.8611747420139696, 2.4357560448319506, 4.474766423307697]}, {"properties": {"coordination_no": 6, "forces": [0.0, 0.0, 0.0]}, "abc": [0.499999, 0.500001, 0.0], "occu": 1, "species": [{"occu": 1, "element": "Ti", "@class": "Element", "@module": "pymatgen.core.periodic_table"}], "label": "Ti", "xyz": [3.4446685079968478, 2.4357560448319506, 2.9831740056211835]}], "@class": "Structure", "@module": "pymatgen.core.structure"}, "@module": "pymatgen.entries.computed_entries", "data": {"formation_energy_per_atom": -3.3419905685488893, "elements": ["O", "Ti"], "band_gap": {"energy": 1.7023, "transition": "(0.150,0.150,0.300)-\\Gamma", "direct": false}, "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_TiO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.96634736642\n_cell_length_b 5.96634750354\n_cell_length_c 5.96634691\n_cell_angle_alpha 59.999997204\n_cell_angle_beta 59.999996406\n_cell_angle_gamma 60.000001853\n_chemical_name_systematic 'Generated by pymatgen'\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiO2\n_chemical_formula_sum 'Ti4 O8'\n_cell_volume 150.179470386\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 0.734325 0.734325 0.297026 0 . 1\n O O2 1 0.734325 0.734325 0.734325 0 . 1\n O O3 1 0.265676 0.265675 0.702973 0 . 1\n O O4 1 0.265676 0.702974 0.265675 0 . 1\n O O5 1 0.265676 0.265675 0.265675 0 . 1\n O O6 1 0.702974 0.265675 0.265675 0 . 1\n O O7 1 0.734326 0.297025 0.734326 0 . 1\n O O8 1 0.297027 0.734325 0.734326 0 . 1\n Ti Ti9 1 0.499999 0.500001 0.500000 0 . 1\n Ti Ti10 1 0.500001 0.000000 0.500000 0 . 1\n Ti Ti11 1 0.000001 0.500001 0.500000 0 . 1\n Ti Ti12 1 0.499999 0.500001 0.000000 0 . 1\n \n", "e_above_hull": 0.1787496750000006, "nelements": 2, "pretty_formula": "TiO2", "energy": -105.53538843, "is_hubbard": false, "nsites": 12, "unit_cell_formula": {"O": 8.0, "Ti": 4.0}, "volume": 150.1794703855668, "is_compatible": true, "hubbards": {}, "icsd_id": null, "spacegroup": {"symbol": "Fd-3m", "number": 227, "point_group": "m-3m", "source": "spglib", "crystal_system": "cubic", "hall": "-F 4vw 2vw 3"}, "energy_per_atom": -8.7946157025, "density": 3.5321633470654485}, "energy": -105.53538843, "@class": "ComputedStructureEntry"}, {"parameters": {"run_type": "GGA", "hubbards": {}, "potcar_symbols": ["pbe O", "pbe Ti_pv"], "is_hubbard": false}, "correction": 0.0, "composition": {"O": 2.0, "Ti": 1.0}, "entry_id": 25433, "structure": {"lattice": {"a": 5.162283500085845, "volume": 37.79578845136117, "c": 5.162283441790323, "b": 5.16228350516644, "matrix": [[2.8665998432901523, 0.0, 4.293224461137274], [1.3015643642474504, 2.5540799650813115, 4.293224513743123], [0.0, 0.0, 5.162283441790323]], "@class": "Lattice", "alpha": 33.731163564, "beta": 33.731164531, "gamma": 33.731168858, "@module": "pymatgen.core.lattice"}, "sites": [{"properties": {"coordination_no": 6, "forces": [0.004799, 0.00293805, 0.01595107]}, "abc": [0.26695187, 0.26694987, 0.26695087], "occu": 1, "species": [{"occu": 1, "element": "O", "@class": "Element", "@module": "pymatgen.core.periodic_table"}], "label": "O", "xyz": [1.1126966265405025, 0.6818113146480606, 3.670236080027398]}, {"properties": {"coordination_no": 6, "forces": [-0.004799, -0.00293805, -0.01595107]}, "abc": [0.73305113, 0.73304813, 0.73304913], "occu": 1, "species": [{"occu": 1, "element": "O", "@class": "Element", "@module": "pymatgen.core.periodic_table"}], "label": "O", "xyz": [3.055473577667901, 1.8722635422733207, 10.078500629867676]}, {"properties": {"coordination_no": 6, "forces": [0.0, 0.0, 0.0]}, "abc": [0.0, 0.0, 0.0], "occu": 1, "species": [{"occu": 1, "element": "Ti", "@class": "Element", "@module": "pymatgen.core.periodic_table"}], "label": "Ti", "xyz": [0.0, 0.0, 0.0]}], "@class": "Structure", "@module": "pymatgen.core.structure"}, "@module": "pymatgen.entries.computed_entries", "data": {"formation_energy_per_atom": -3.3674123327155563, "elements": ["O", "Ti"], "band_gap": {"energy": 2.4566999999999997, "transition": "(0.115,0.000,-0.115)-\\Gamma", "direct": false}, "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_TiO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.16228350009\n_cell_length_b 5.16228350517\n_cell_length_c 5.16228344179\n_cell_angle_alpha 33.731163564\n_cell_angle_beta 33.731164531\n_cell_angle_gamma 33.731168858\n_chemical_name_systematic 'Generated by pymatgen'\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiO2\n_chemical_formula_sum 'Ti1 O2'\n_cell_volume 37.7957884513\n_cell_formula_units_Z 1\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 0.266952 0.266950 0.266951 0 . 1\n O O2 1 0.733051 0.733048 0.733049 0 . 1\n Ti Ti3 1 0.000000 0.000000 0.000000 0 . 1\n \n", "e_above_hull": 0.1533279108333332, "nelements": 2, "pretty_formula": "TiO2", "energy": -26.4601124, "hubbards": {}, "nsites": 3, "unit_cell_formula": {"O": 2.0, "Ti": 1.0}, "volume": 37.795788451335355, "is_compatible": true, "is_hubbard": false, "icsd_id": null, "spacegroup": {"symbol": "R-3m", "number": 166, "point_group": "-3m", "source": "spglib", "crystal_system": "trigonal", "hall": "-P 3* 2"}, "energy_per_atom": -8.820037466666667, "density": 3.5087138178146566}, "energy": -26.4601124, "@class": "ComputedStructureEntry"}, {"parameters": {"run_type": "GGA", "hubbards": {}, "potcar_symbols": ["pbe O", "pbe Ti_pv"], "is_hubbard": false}, "correction": 0.0, "composition": {"O": 8.0, "Ti": 4.0}, "entry_id": 430, "structure": {"lattice": {"a": 4.854602097149947, "volume": 119.61320488151591, "c": 4.91444041, "b": 5.092813041817404, "matrix": [[4.854602097149947, 0.0, 2.972586459704355e-16], [-0.8946279418604588, 5.013620002009323, 3.11844859515879e-16], [0.0, 0.0, 4.91444041]], "@class": "Lattice", "alpha": 90.0, "beta": 90.0, "gamma": 100.117347185, "@module": "pymatgen.core.lattice"}, "sites": [{"properties": {"coordination_no": 6, "forces": [-0.00101068, 0.00135072, -0.00129824]}, "abc": [0.55234694, 0.03817078, 0.25848692], "occu": 1, "species": [{"occu": 1, "element": "O", "@class": "Element", "@module": "pymatgen.core.periodic_table"}], "label": "O", "xyz": [2.6472759669277472, 0.19137378610029743, 1.2703185651044375]}, {"properties": {"coordination_no": 6, "forces": [0.00101068, -0.00135072, -0.00129824]}, "abc": [0.44765306, 0.46182922, 0.75848692], "occu": 1, "species": [{"occu": 1, "element": "O", "@class": "Element", "@module": "pymatgen.core.periodic_table"}], "label": "O", "xyz": [1.7600121592919697, 2.315436214904364, 3.7275387701044376]}, {"properties": 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{"coordination_no": 6, "forces": [-0.0028918, 0.0042866, 0.00520824]}, "abc": [0.06292754, 0.85250251, 0.17743413], "occu": 1, "species": [{"occu": 1, "element": "O", "@class": "Element", "@module": "pymatgen.core.periodic_table"}], "label": "O", "xyz": [-0.457184398299688, 4.274123635899152, 0.8719894585851936]}, {"properties": {"coordination_no": 6, "forces": [-0.0028918, 0.0042866, -0.00520824]}, "abc": [0.06292754, 0.35250251, 0.32256587], "occu": 1, "species": [{"occu": 1, "element": "O", "@class": "Element", "@module": "pymatgen.core.periodic_table"}], "label": "O", "xyz": [-0.009870427369458645, 1.7673136348944913, 1.5852307464148068]}, {"properties": {"coordination_no": 6, "forces": [0.0028918, -0.0042866, -0.00520824]}, "abc": [0.93707246, 0.14749749, 0.82256587], "occu": 1, "species": [{"occu": 1, "element": "O", "@class": "Element", "@module": "pymatgen.core.periodic_table"}], "label": "O", "xyz": [4.417158553589176, 0.7394963661101701, 4.042450951414807]}, {"properties": {"coordination_no": 6, "forces": [0.00169106, -0.00336583, 0.00165673]}, "abc": [0.72314383, 0.28428135, 0.55636218], "occu": 1, "species": [{"occu": 1, "element": "Ti", "@class": "Element", "@module": "pymatgen.core.periodic_table"}], "label": "Ti", "xyz": [3.256249514599232, 1.425278662558213, 2.7342087799876946]}, {"properties": {"coordination_no": 6, "forces": [-0.00169106, 0.00336583, 0.00165673]}, "abc": [0.27685617, 0.21571865, 0.05636218], "occu": 1, "species": [{"occu": 1, "element": "Ti", "@class": "Element", "@module": "pymatgen.core.periodic_table"}], "label": "Ti", "xyz": [1.1510386116204856, 1.0815313384464484, 0.27698857498769397]}, {"properties": {"coordination_no": 6, "forces": [-0.00169106, 0.00336583, -0.00165673]}, "abc": [0.27685617, 0.71571865, 0.44363782], "occu": 1, "species": [{"occu": 1, "element": "Ti", "@class": "Element", "@module": "pymatgen.core.periodic_table"}], "label": "Ti", "xyz": [0.7037246406902562, 3.58834133945111, 2.180231630012307]}, {"properties": {"coordination_no": 6, "forces": [0.00169106, -0.00336583, -0.00165673]}, "abc": [0.72314383, 0.78428135, 0.94363782], "occu": 1, "species": [{"occu": 1, "element": "Ti", "@class": "Element", "@module": "pymatgen.core.periodic_table"}], "label": "Ti", "xyz": [2.808935543669002, 3.9320886635628742, 4.637451835012307]}], "@class": "Structure", "@module": "pymatgen.core.structure"}, "@module": "pymatgen.entries.computed_entries", "data": {"formation_energy_per_atom": -3.4554243343822235, "elements": ["O", "Ti"], "band_gap": null, "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_TiO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.85460209715\n_cell_length_b 5.09281304182\n_cell_length_c 4.91444041\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 100.117347185\n_chemical_name_systematic 'Generated by pymatgen'\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiO2\n_chemical_formula_sum 'Ti4 O8'\n_cell_volume 119.613204882\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 0.552347 0.038171 0.258487 0 . 1\n O O2 1 0.447653 0.461829 0.758487 0 . 1\n O O3 1 0.447653 0.961829 0.741513 0 . 1\n O O4 1 0.552347 0.538171 0.241513 0 . 1\n O O5 1 0.937072 0.647497 0.677434 0 . 1\n O O6 1 0.062928 0.852503 0.177434 0 . 1\n O O7 1 0.062928 0.352503 0.322566 0 . 1\n O O8 1 0.937072 0.147497 0.822566 0 . 1\n Ti Ti9 1 0.723144 0.284281 0.556362 0 . 1\n Ti Ti10 1 0.276856 0.215719 0.056362 0 . 1\n Ti Ti11 1 0.276856 0.715719 0.443638 0 . 1\n Ti Ti12 1 0.723144 0.784281 0.943638 0 . 1\n \n", "e_above_hull": 0.0653159091666673, "nelements": 2, "pretty_formula": "TiO2", "energy": -106.89659362, "is_hubbard": false, "nsites": 12, "unit_cell_formula": {"O": 8.0, "Ti": 4.0}, "volume": 119.61320488161397, "is_compatible": true, "hubbards": {}, "icsd_id": 154036, "spacegroup": {"symbol": "P2_1/c", "number": 14, "point_group": "2/m", "source": "spglib", "crystal_system": "monoclinic", "hall": "-P 2yab"}, "energy_per_atom": -8.908049468333333, "density": 4.434781438241841}, "energy": -106.89659362, "@class": "ComputedStructureEntry"}, {"parameters": {"run_type": "GGA", "hubbards": {}, "potcar_symbols": ["pbe O", "pbe Ti_pv"], "is_hubbard": false}, "correction": 0.0, "composition": {"O": 4.0, "Ti": 2.0}, "entry_id": 2657, "structure": {"lattice": {"a": 2.96991426, "volume": 64.26624309929285, "c": 4.65178357, "b": 4.65178357, "matrix": [[2.96991426, 0.0, 1.81854799612554e-16], [-2.848395929663374e-16, 4.65178357, 2.848395929663374e-16], [0.0, 0.0, 4.65178357]], "@class": "Lattice", "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "@module": "pymatgen.core.lattice"}, "sites": [{"properties": {"coordination_no": 6, "forces": [0.0, -0.00225908, -0.00225908]}, "abc": [0.0, 0.69508858, 0.69508858], "occu": 1, "species": [{"occu": 1, "element": "O", "@class": "Element", "@module": "pymatgen.core.periodic_table"}], "label": "O", "xyz": [-1.9798874820274943e-16, 3.2334016361386304, 3.2334016361386304]}, {"properties": {"coordination_no": 6, "forces": [0.0, 0.00225908, -0.00225908]}, "abc": [0.5, 0.80491142, 0.19508858], "occu": 1, "species": [{"occu": 1, "element": "O", "@class": "Element", "@module": "pymatgen.core.periodic_table"}], "label": "O", "xyz": [1.4849571299999997, 3.7442737188613697, 0.907509851138631]}, {"properties": {"coordination_no": 6, "forces": [0.0, 0.00225908, 0.00225908]}, "abc": [0.0, 0.30491142, 0.30491142], "occu": 1, "species": [{"occu": 1, "element": "O", "@class": "Element", "@module": "pymatgen.core.periodic_table"}], "label": "O", "xyz": [-8.685084476358794e-17, 1.4183819338613695, 1.4183819338613695]}, {"properties": {"coordination_no": 6, "forces": [0.0, -0.00225908, 0.00225908]}, "abc": [0.5, 0.19508858, 0.80491142], "occu": 1, "species": [{"occu": 1, "element": "O", "@class": "Element", "@module": "pymatgen.core.periodic_table"}], "label": "O", "xyz": [1.48495713, 0.9075098511386307, 3.7442737188613697]}, {"properties": {"coordination_no": 6, "forces": [0.0, 0.0, 0.0]}, "abc": [0.5, 0.5, 0.5], "occu": 1, "species": [{"occu": 1, "element": "Ti", "@class": "Element", "@module": "pymatgen.core.periodic_table"}], "label": "Ti", "xyz": [1.4849571299999997, 2.325891785, 2.3258917850000005]}, {"properties": {"coordination_no": 6, "forces": [0.0, 0.0, 0.0]}, "abc": [0.0, 0.0, 0.0], "occu": 1, "species": [{"occu": 1, "element": "Ti", "@class": "Element", "@module": "pymatgen.core.periodic_table"}], "label": "Ti", "xyz": [0.0, 0.0, 0.0]}], "@class": "Structure", "@module": "pymatgen.core.structure"}, "@module": "pymatgen.entries.computed_entries", "data": {"formation_energy_per_atom": -3.4840071943822237, "elements": ["O", "Ti"], "band_gap": {"energy": 1.7807, "transition": "\\Gamma-\\Gamma", "direct": true}, "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_TiO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.96991426\n_cell_length_b 4.65178357\n_cell_length_c 4.65178357\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_chemical_name_systematic 'Generated by pymatgen'\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiO2\n_chemical_formula_sum 'Ti2 O4'\n_cell_volume 64.2662430993\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 0.000000 0.695089 0.695089 0 . 1\n O O2 1 0.500000 0.804911 0.195089 0 . 1\n O O3 1 0.000000 0.304911 0.304911 0 . 1\n O O4 1 0.500000 0.195089 0.804911 0 . 1\n Ti Ti5 1 0.500000 0.500000 0.500000 0 . 1\n Ti Ti6 1 0.000000 0.000000 0.000000 0 . 1\n \n", "e_above_hull": 0.03673304916666709, "nelements": 2, "pretty_formula": "TiO2", "energy": -53.61979397, "hubbards": {}, "nsites": 6, "unit_cell_formula": {"O": 4.0, "Ti": 2.0}, "volume": 64.26624309929285, "is_compatible": true, "is_hubbard": false, "icsd_id": 161909, "spacegroup": {"symbol": "P4_2/mnm", "number": 136, "point_group": "4/mmm", "source": "spglib", "crystal_system": "tetragonal", "hall": "-P 4n 2n"}, "energy_per_atom": -8.936632328333333, "density": 4.127037735487582}, "energy": -53.61979397, "@class": "ComputedStructureEntry"}, {"parameters": {"run_type": "GGA", "hubbards": {}, "potcar_symbols": ["pbe O", "pbe Ti_pv"], "is_hubbard": false}, "correction": 0.0, "composition": {"O": 4.0, "Ti": 2.0}, "entry_id": 390, "structure": {"lattice": {"a": 3.806134345977297, "volume": 70.43670906939741, "c": 5.557346625917211, "b": 3.806134349627262, "matrix": [[3.5760119749713977, 0.0, -1.3033790755145607], [-0.47505351023782666, 3.54431739838921, -1.303379081195797], [0.0, 0.0, 5.557346625917211]], "@class": "Lattice", "alpha": 110.025705055, "beta": 110.025704984, "gamma": 90.000000077, "@module": "pymatgen.core.lattice"}, "sites": [{"properties": {"coordination_no": 6, "forces": [-2.47e-05, -2.834e-05, -6.678e-05]}, "abc": [0.33141318, 0.58141318, 0.16282636], "occu": 1, "species": [{"occu": 1, "element": "O", "@class": "Element", "@module": "pymatgen.core.periodic_table"}], "label": "O", "xyz": [0.908935128285814, 2.0607128495267975, -0.28487625814888595]}, {"properties": {"coordination_no": 6, "forces": [-2.47e-05, -2.834e-05, -6.678e-05]}, "abc": [0.08141318, 0.83141318, 0.66282636], "occu": 1, "species": [{"occu": 1, "element": "O", "@class": "Element", "@module": "pymatgen.core.periodic_table"}], "label": "O", "xyz": [-0.1038312430164921, 2.9467921991240997, 2.49379705338941]}, {"properties": {"coordination_no": 6, "forces": [2.47e-05, 2.834e-05, 6.678e-05]}, "abc": [0.91858682, 0.16858682, 0.33717364], "occu": 1, "species": [{"occu": 1, "element": "O", "@class": "Element", "@module": "pymatgen.core.periodic_table"}], "label": "O", "xyz": [3.204789707750063, 0.59752519926511, 0.4567914158174431]}, {"properties": {"coordination_no": 6, "forces": [2.47e-05, 2.834e-05, 6.678e-05]}, "abc": [0.66858682, 0.41858682, 0.83717364], "occu": 1, "species": [{"occu": 1, "element": "O", "@class": "Element", "@module": "pymatgen.core.periodic_table"}], "label": "O", "xyz": [2.192023336447757, 1.4836045488624126, 3.2354647273557395]}, {"properties": {"coordination_no": 6, "forces": [0.0, 0.0, 0.0]}, "abc": [0.875, 0.625, 0.25], "occu": 1, "species": [{"occu": 1, "element": "Ti", "@class": "Element", "@module": "pymatgen.core.periodic_table"}], "label": "Ti", "xyz": [2.8321020342013314, 2.2151983739932564, -0.5657319603433109]}, {"properties": {"coordination_no": 6, "forces": [0.0, 0.0, 0.0]}, "abc": [0.125, 0.375, 0.75], "occu": 1, "species": [{"occu": 1, "element": "Ti", "@class": "Element", "@module": "pymatgen.core.periodic_table"}], "label": "Ti", "xyz": [0.26885643053223973, 1.3291190243959536, 3.516320429550164]}], "@class": "Structure", "@module": "pymatgen.core.structure"}, "@module": "pymatgen.entries.computed_entries", "data": {"formation_energy_per_atom": -3.514680069382223, "elements": ["O", "Ti"], "band_gap": {"energy": 2.0515000000000003, "transition": "(0.000,0.000,0.433)-\\Gamma", "direct": false}, "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_TiO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.80613434598\n_cell_length_b 3.80613434963\n_cell_length_c 5.55734662592\n_cell_angle_alpha 110.025705055\n_cell_angle_beta 110.025704984\n_cell_angle_gamma 90.000000077\n_chemical_name_systematic 'Generated by pymatgen'\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiO2\n_chemical_formula_sum 'Ti2 O4'\n_cell_volume 70.4367090692\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 0.331413 0.581413 0.162826 0 . 1\n O O2 1 0.081413 0.831413 0.662826 0 . 1\n O O3 1 0.918587 0.168587 0.337174 0 . 1\n O O4 1 0.668587 0.418587 0.837174 0 . 1\n Ti Ti5 1 0.875000 0.625000 0.250000 0 . 1\n Ti Ti6 1 0.125000 0.375000 0.750000 0 . 1\n \n", "e_above_hull": 0.006060174166666599, "nelements": 2, "pretty_formula": "TiO2", "energy": -53.80383122, "is_hubbard": false, "nsites": 6, "unit_cell_formula": {"O": 4.0, "Ti": 2.0}, "volume": 70.436709069163, "is_compatible": true, "hubbards": {}, "icsd_id": 161908, "spacegroup": {"symbol": "I4_1/amd", "number": 141, "point_group": "4/mmm", "source": "spglib", "crystal_system": "tetragonal", "hall": "-I 4bd 2"}, "energy_per_atom": -8.967305203333334, "density": 3.765496910543719}, "energy": -53.80383122, "@class": "ComputedStructureEntry"}, {"parameters": {"run_type": "GGA", "hubbards": {}, "potcar_symbols": ["pbe O", "pbe Ti_pv"], "is_hubbard": false}, "correction": 0.0, "composition": {"O": 4.0, "Ti": 2.0}, "entry_id": 34688, "structure": {"lattice": {"a": 3.824820405798523, "volume": 69.81216908906998, "c": 5.428861240911324, "b": 3.824820405798523, "matrix": [[3.6013181715814224, 0.0, -1.2883161737905098], [-0.46813639302022486, 3.5707619481691264, -1.2883161737905098], [0.0, 0.0, 5.428861240911324]], "@class": "Lattice", "alpha": 109.683888274, "beta": 109.683888274, "gamma": 90.102415277, "@module": "pymatgen.core.lattice"}, "sites": [{"properties": {"coordination_no": 6, "forces": [-0.00266183, 0.00724097, 0.00176804]}, "abc": [0.58895479, 0.33045428, 0.66718792], "occu": 1, "species": [{"occu": 1, "element": "O", "@class": "Element", "@module": "pymatgen.core.periodic_table"}], "label": "O", "xyz": [1.966315912769625, 1.179973568633626, 2.437581064081555]}, {"properties": {"coordination_no": 6, "forces": [0.00266183, -0.00724097, -0.00176804]}, "abc": [0.41104521, 0.66954572, 0.33281208], "occu": 1, "species": [{"occu": 1, "element": "O", "@class": "Element", "@module": "pymatgen.core.periodic_table"}], "label": "O", "xyz": [1.1668658657915723, 2.3907883795355005, 0.4146478292487503]}, {"properties": {"coordination_no": 6, "forces": [-0.00724097, 0.00266183, -0.00176804]}, "abc": [0.16954572, 0.91104521, 0.83281208], "occu": 1, "species": [{"occu": 1, "element": "O", "@class": "Element", "@module": "pymatgen.core.periodic_table"}], "label": "O", "xyz": [0.18409466386210255, 3.253125568929751, 3.1290784497044117]}, {"properties": {"coordination_no": 6, "forces": [0.00724097, -0.00266183, 0.00176804]}, "abc": [0.83045428, 0.08895479, 0.16718792], "occu": 1, "species": [{"occu": 1, "element": "O", "@class": "Element", "@module": "pymatgen.core.periodic_table"}], "label": "O", "xyz": [2.949087114699095, 0.31763637923937554, -0.2768495563741076]}, {"properties": {"coordination_no": 6, "forces": [0.0480808, -0.0480808, 0.0]}, "abc": [0.36293148, 0.13706852, 0.25], "occu": 1, "species": [{"occu": 1, "element": "Ti", "@class": "Element", "@module": "pymatgen.core.periodic_table"}], "label": "Ti", "xyz": [1.242864971413519, 0.4894390555078589, 0.7130572233325763]}, {"properties": {"coordination_no": 6, "forces": [-0.0480808, 0.0480808, 0.0]}, "abc": [0.63706852, 0.86293148, 0.75], "occu": 1, "species": [{"occu": 1, "element": "Ti", "@class": "Element", "@module": "pymatgen.core.periodic_table"}], "label": "Ti", "xyz": [1.8903168071476786, 3.0813228926612672, 2.1391716699977286]}], "@class": "Structure", "@module": "pymatgen.core.structure"}, "@module": "pymatgen.entries.computed_entries", "data": {"formation_energy_per_atom": -3.5067708110488893, "elements": ["O", "Ti"], "band_gap": null, "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_TiO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.8248204058\n_cell_length_b 3.8248204058\n_cell_length_c 5.42886124091\n_cell_angle_alpha 109.683888274\n_cell_angle_beta 109.683888274\n_cell_angle_gamma 90.102415277\n_chemical_name_systematic 'Generated by pymatgen'\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiO2\n_chemical_formula_sum 'Ti2 O4'\n_cell_volume 69.8121690886\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 0.588955 0.330454 0.667188 0 . 1\n O O2 1 0.411045 0.669546 0.332812 0 . 1\n O O3 1 0.169546 0.911045 0.832812 0 . 1\n O O4 1 0.830454 0.088955 0.167188 0 . 1\n Ti Ti5 1 0.362931 0.137069 0.250000 0 . 1\n Ti Ti6 1 0.637069 0.862931 0.750000 0 . 1\n \n", "e_above_hull": 0.013969432500001489, "nelements": 2, "pretty_formula": "TiO2", "energy": -53.75637567, "hubbards": {}, "nsites": 6, "unit_cell_formula": {"O": 4.0, "Ti": 2.0}, "volume": 69.8121690885608, "is_compatible": true, "is_hubbard": false, "icsd_id": null, "spacegroup": {"symbol": "C2/c", "number": 15, "point_group": "2/m", "source": "spglib", "crystal_system": "monoclinic", "hall": "-C 2yc"}, "energy_per_atom": -8.959395944999999, "density": 3.799183062946251}, "energy": -53.75637567, "@class": "ComputedStructureEntry"}, {"parameters": {"run_type": "GGA", "hubbards": {}, "potcar_symbols": ["pbe Ti_pv", "pbe O"], "is_hubbard": false}, "correction": 0.0, "composition": {"O": 8.0, "Ti": 4.0}, "entry_id": 554439, "structure": {"lattice": {"a": 3.7699861753908284, "volume": 146.80442880824788, "c": 6.430127242837555, "b": 6.613232042825994, "matrix": [[3.6042081816599385, 0.0, -1.1056577887816483], [-0.5573403818555446, 6.334461812822627, -1.8162607998042206], [0.0, 0.0, 6.430127242837555]], "@class": "Lattice", "alpha": 105.940586461, "beta": 107.054367544, "gamma": 90.001396934, "@module": "pymatgen.core.lattice"}, "sites": [{"properties": {"coordination_no": 5, "forces": [0.00097035, -0.01520212, 0.00321894]}, "abc": [0.80419398, 0.71691593, 0.60825387], "occu": 1, "species": [{"occu": 1, "element": "Ti", "@class": "Element", "@module": "pymatgen.core.periodic_table"}], "label": "Ti", "xyz": [2.4989163241731456, 4.541276581589219, 1.7198801419558727]}, {"properties": {"coordination_no": 5, "forces": [0.00027919, -0.00530742, 0.00093061]}, "abc": [0.09986363, 0.70957108, 0.19973588], "occu": 1, "species": [{"occu": 1, "element": "Ti", "@class": "Element", "@module": "pymatgen.core.periodic_table"}], "label": "Ti", "xyz": [-0.0355433043845903, 4.49475090974331, -0.11485401424412056]}, {"properties": {"coordination_no": 5, "forces": [-0.00097035, 0.01520212, -0.00321894]}, "abc": [0.19580602, 0.28308407, 0.39174613], "occu": 1, "species": [{"occu": 1, "element": "Ti", "@class": "Element", "@module": "pymatgen.core.periodic_table"}], "label": "Ti", "xyz": [0.5479514756312478, 1.7931852312334076, 1.7883285122958132]}, {"properties": {"coordination_no": 5, "forces": [-0.00027919, 0.00530742, -0.00093061]}, "abc": [0.90013637, 0.29042892, 0.80026412], "occu": 1, "species": [{"occu": 1, "element": "Ti", "@class": "Element", "@module": "pymatgen.core.periodic_table"}], "label": "Ti", "xyz": [3.082411104188984, 1.8397109030793175, 3.6230626684958063]}, {"properties": {"coordination_no": 6, "forces": [0.00381685, 0.00523144, 0.01158055]}, "abc": [0.26319075, 0.65269966, 0.52626923], "occu": 1, "species": [{"occu": 1, "element": "O", "@class": "Element", "@module": "pymatgen.core.periodic_table"}], "label": "O", "xyz": [0.5848183767458313, 4.134501071512313, 1.907506403713817]}, {"properties": {"coordination_no": 6, "forces": [-0.00494554, -0.027078, -0.01639293]}, "abc": [0.36333754, 0.2968404, 0.72659416], "occu": 1, "species": [{"occu": 1, "element": "O", "@class": "Element", "@module": "pymatgen.core.periodic_table"}], "label": "O", "xyz": [1.1441029924860426, 1.8803241783029938, 3.7312263393267004]}, {"properties": {"coordination_no": 5, "forces": [-0.01614241, -0.00509995, -0.05182061]}, "abc": [0.13602414, 0.0038723, 0.27228698], "occu": 1, "species": [{"occu": 1, "element": "O", "@class": "Element", "@module": "pymatgen.core.periodic_table"}], "label": "O", "xyz": [0.4881011291305976, 0.02452893647779306, 1.5934106714195573]}, {"properties": {"coordination_no": 6, "forces": [0.00494554, 0.027078, 0.01639293]}, "abc": [0.63666246, 0.7031596, 0.27340584], "occu": 1, "species": [{"occu": 1, "element": "O", "@class": "Element", "@module": "pymatgen.core.periodic_table"}], "label": "O", "xyz": [1.9027648073183516, 4.4541376345196335, -0.22301768507501452]}, {"properties": {"coordination_no": 5, "forces": [0.01614241, 0.00509995, 0.05182061]}, "abc": [0.86397586, 0.9961277, 0.72771302], "occu": 1, "species": [{"occu": 1, "element": "O", "@class": "Element", "@module": "pymatgen.core.periodic_table"}], "label": "O", "xyz": [2.5587666706737964, 6.309932876344834, 1.9147979828321295]}, {"properties": {"coordination_no": 5, "forces": [-0.00432293, 0.01911201, -0.01188321]}, "abc": [0.05816665, 0.36764445, 0.11669671], "occu": 1, "species": [{"occu": 1, "element": "O", "@class": "Element", "@module": "pymatgen.core.periodic_table"}], "label": "O", "xyz": [0.004741617679678373, 2.328829729221178, 0.018324081700094808]}, {"properties": {"coordination_no": 6, "forces": [-0.00381685, -0.00523144, -0.01158055]}, "abc": [0.73680925, 0.34730034, 0.47373077], "occu": 1, "species": [{"occu": 1, "element": "O", "@class": "Element", "@module": "pymatgen.core.periodic_table"}], "label": "O", "xyz": [2.4620494230585623, 2.199960741310315, 1.6007022505378696]}, {"properties": {"coordination_no": 5, "forces": [0.00432293, -0.01911201, 0.01188321]}, "abc": [0.94183335, 0.63235555, 0.88330329], "occu": 1, "species": [{"occu": 1, "element": "O", "@class": "Element", "@module": "pymatgen.core.periodic_table"}], "label": "O", "xyz": [3.0421261821247154, 4.00563208360145, 3.489884572551591]}], "@class": "Structure", "@module": "pymatgen.core.structure"}, "@module": "pymatgen.entries.computed_entries", "data": {"formation_energy_per_atom": -3.5202522393822235, "elements": ["O", "Ti"], "band_gap": null, "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_TiO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.76998617539\n_cell_length_b 6.61323204283\n_cell_length_c 6.43012724284\n_cell_angle_alpha 105.940586461\n_cell_angle_beta 107.054367544\n_cell_angle_gamma 90.001396934\n_chemical_name_systematic 'Generated by pymatgen'\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiO2\n_chemical_formula_sum 'Ti4 O8'\n_cell_volume 146.804428808\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 Ti Ti1 1 0.804194 0.716916 0.608254 0 . 1\n Ti Ti2 1 0.099864 0.709571 0.199736 0 . 1\n Ti Ti3 1 0.195806 0.283084 0.391746 0 . 1\n Ti Ti4 1 0.900136 0.290429 0.800264 0 . 1\n O O5 1 0.263191 0.652700 0.526269 0 . 1\n O O6 1 0.363338 0.296840 0.726594 0 . 1\n O O7 1 0.136024 0.003872 0.272287 0 . 1\n O O8 1 0.636662 0.703160 0.273406 0 . 1\n O O9 1 0.863976 0.996128 0.727713 0 . 1\n O O10 1 0.058167 0.367644 0.116697 0 . 1\n O O11 1 0.736809 0.347300 0.473731 0 . 1\n O O12 1 0.941833 0.632356 0.883303 0 . 1\n \n", "e_above_hull": 0.00048800416666594515, "nelements": 2, "pretty_formula": "TiO2", "energy": -107.67452848, "is_hubbard": false, "nsites": 12, "unit_cell_formula": {"O": 8.0, "Ti": 4.0}, "volume": 146.80442880775868, "is_compatible": true, "hubbards": {}, "icsd_id": 171670, "spacegroup": {"symbol": "C2/m", "number": 12, "point_group": "2/m", "source": "spglib", "crystal_system": "monoclinic", "hall": "-C 2y"}, "energy_per_atom": -8.972877373333334, "density": 3.6133679691110587}, "energy": -107.67452848, "@class": "ComputedStructureEntry"}, {"parameters": {"run_type": "GGA", "hubbards": {}, "potcar_symbols": ["pbe Ti_pv", "pbe O"], "is_hubbard": false}, "correction": 0.0, "composition": {"O": 8.0, "Ti": 4.0}, "entry_id": 554278, "structure": {"lattice": {"a": 3.76693666, "volume": 146.706315653946, "c": 6.61621258207433, "b": 6.435368123486983, "matrix": [[3.76693666, 0.0, 2.3065834616299105e-16], [-1.8834683299822705, 5.886417232480028, -1.7934888067418586], [0.0, 0.0, 6.61621258207433]], "@class": "Lattice", "alpha": 106.182184297, "beta": 90.0, "gamma": 107.018144167, "@module": "pymatgen.core.lattice"}, "sites": [{"properties": {"coordination_no": 5, "forces": [0.0, -0.0399449, -0.02848456]}, "abc": [0.1952865, 0.39057299, 0.28376218], "occu": 1, "species": [{"occu": 1, "element": "Ti", "@class": "Element", "@module": "pymatgen.core.periodic_table"}], "label": "Ti", "xyz": [1.884160794052292e-08, 2.2990755788772494, 1.1769426198521407]}, {"properties": {"coordination_no": 5, "forces": [0.0, -0.01466342, -0.01086952]}, "abc": [0.9000714, 0.8001428, 0.28960187], "occu": 1, "species": [{"occu": 1, "element": "Ti", "@class": "Element", "@module": "pymatgen.core.periodic_table"}], "label": "Ti", "xyz": [1.8834683300141857, 4.709974366364821, 0.4810203804911648]}, {"properties": {"coordination_no": 5, "forces": [0.0, 0.0399449, 0.02848456]}, "abc": [0.8047135, 0.60942701, 0.71623782], "occu": 1, "species": [{"occu": 1, "element": "Ti", "@class": "Element", "@module": "pymatgen.core.periodic_table"}], "label": "Ti", "xyz": [1.8834683111761212, 3.5873416536027785, 3.645781155480331]}, {"properties": {"coordination_no": 5, "forces": [0.0, 0.01466342, 0.01086952]}, "abc": [0.0999286, 0.1998572, 0.71039813], "occu": 1, "species": [{"occu": 1, "element": "Ti", "@class": "Element", "@module": "pymatgen.core.periodic_table"}], "label": "Ti", "xyz": [3.5433322942424184e-12, 1.1764428661152075, 4.341703394841306]}, {"properties": {"coordination_no": 5, "forces": [0.0, 0.00327167, 0.01974122]}, "abc": [0.94164788, 0.88329576, 0.63002144], "occu": 1, "species": [{"occu": 1, "element": "O", "@class": "Element", "@module": "pymatgen.core.periodic_table"}], "label": "O", "xyz": [1.8834683300156605, 5.1994473830405425, 2.584174719702045]}, {"properties": {"coordination_no": 6, "forces": [0.0, -0.00887217, -0.00918545]}, "abc": [0.36193151, 0.72386302, 0.29339728], "occu": 1, "species": [{"occu": 1, "element": "O", "@class": "Element", "@module": "pymatgen.core.periodic_table"}], "label": "O", "xyz": [1.283373407545696e-11, 4.260959754883035, 0.6429385514980268]}, {"properties": {"coordination_no": 5, "forces": [0.0, -0.01652557, 0.02516363]}, "abc": [0.86718881, 0.73437762, 0.99529135], "occu": 1, "species": [{"occu": 1, "element": "O", "@class": "Element", "@module": "pymatgen.core.periodic_table"}], "label": "O", "xyz": [1.8834683300130204, 4.32285307751567, 5.26796111130802]}, {"properties": {"coordination_no": 5, "forces": [0.0, -0.00327167, -0.01974122]}, "abc": [0.05835212, 0.11670424, 0.36997856], "occu": 1, "species": [{"occu": 1, "element": "O", "@class": "Element", "@module": "pymatgen.core.periodic_table"}], "label": "O", "xyz": [2.0690948954182886e-12, 0.686969849439485, 2.2385490556304273]}, {"properties": {"coordination_no": 6, "forces": [0.0, 0.00300053, 0.02552036]}, "abc": [0.26348896, 0.52697792, 0.65250005], "occu": 1, "species": [{"occu": 1, "element": "O", "@class": "Element", "@module": "pymatgen.core.periodic_table"}], "label": "O", "xyz": [9.342970841430542e-12, 3.1020119094244816, 3.371950039694023]}, {"properties": {"coordination_no": 5, "forces": [0.0, 0.01652557, -0.02516363]}, "abc": [0.13281119, 0.26562238, 0.00470865], "occu": 1, "species": [{"occu": 1, "element": "O", "@class": "Element", "@module": "pymatgen.core.periodic_table"}], "label": "O", "xyz": [4.709344025854989e-12, 1.5635641549643582, -0.44523733597554815]}, {"properties": {"coordination_no": 6, "forces": [0.0, -0.00300053, -0.02552036]}, "abc": [0.73651104, 0.47302208, 0.34749995], "occu": 1, "species": [{"occu": 1, "element": "O", "@class": "Element", "@module": "pymatgen.core.periodic_table"}], "label": "O", "xyz": [1.883468330008386, 2.7844053230555463, 1.4507737356384487]}, {"properties": {"coordination_no": 6, "forces": [0.0, 0.00887217, 0.00918545]}, "abc": [0.63806849, 0.27613698, 0.70660272], "occu": 1, "species": [{"occu": 1, "element": "O", "@class": "Element", "@module": "pymatgen.core.periodic_table"}], "label": "O", "xyz": [1.8834683300048956, 1.6254574775969928, 4.179785223834445]}], "@class": "Structure", "@module": "pymatgen.core.structure"}, "@module": "pymatgen.entries.computed_entries", "data": {"formation_energy_per_atom": -3.5207402435488895, "elements": ["O", "Ti"], "band_gap": null, "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_TiO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.76693666\n_cell_length_b 6.43536812349\n_cell_length_c 6.61621258207\n_cell_angle_alpha 106.182184297\n_cell_angle_beta 90.0\n_cell_angle_gamma 107.018144167\n_chemical_name_systematic 'Generated by pymatgen'\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiO2\n_chemical_formula_sum 'Ti4 O8'\n_cell_volume 146.706315654\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 Ti Ti1 1 0.195287 0.390573 0.283762 0 . 1\n Ti Ti2 1 0.900071 0.800143 0.289602 0 . 1\n Ti Ti3 1 0.804713 0.609427 0.716238 0 . 1\n Ti Ti4 1 0.099929 0.199857 0.710398 0 . 1\n O O5 1 0.941648 0.883296 0.630021 0 . 1\n O O6 1 0.361932 0.723863 0.293397 0 . 1\n O O7 1 0.867189 0.734378 0.995291 0 . 1\n O O8 1 0.058352 0.116704 0.369979 0 . 1\n O O9 1 0.263489 0.526978 0.652500 0 . 1\n O O10 1 0.132811 0.265622 0.004709 0 . 1\n O O11 1 0.736511 0.473022 0.347500 0 . 1\n O O12 1 0.638068 0.276137 0.706603 0 . 1\n \n", "e_above_hull": 0.0, "nelements": 2, "pretty_formula": "TiO2", "energy": -107.68038453, "hubbards": {}, "nsites": 12, "unit_cell_formula": {"O": 8.0, "Ti": 4.0}, "volume": 146.70631565352943, "is_compatible": true, "is_hubbard": false, "icsd_id": 41056, "spacegroup": {"symbol": "C2/m", "number": 12, "point_group": "2/m", "source": "spglib", "crystal_system": "monoclinic", "hall": "-C 2y"}, "energy_per_atom": -8.9733653775, "density": 3.615784490358022}, "energy": -107.68038453, "@class": "ComputedStructureEntry"}, {"parameters": {"run_type": "GGA", "hubbards": {}, "potcar_symbols": ["pbe Ti_pv", "pbe O"], "is_hubbard": false}, "correction": 0.0, "composition": {"O": 8.0, "Ti": 4.0}, "entry_id": 572822, "structure": {"lattice": {"a": 3.90730131, "volume": 274.6195971090842, "c": 11.40840804543269, "b": 6.167888965928513, "matrix": [[3.90730131, 0.0, 2.39253202129788e-16], [-3.7723365589992227e-16, 6.160693126582571, -0.2978497878141843], [0.0, 0.0, 11.40840804543269]], "@class": "Lattice", "alpha": 92.767912252, "beta": 90.0, "gamma": 90.0, "@module": "pymatgen.core.lattice"}, "sites": [{"properties": {"coordination_no": 3, "forces": [0.0, 0.02750505, -0.00620802]}, "abc": [0.25, 0.96068549, 0.2549897], "occu": 1, "species": [{"occu": 1, "element": "Ti", "@class": "Element", "@module": "pymatgen.core.periodic_table"}], "label": "Ti", "xyz": [0.9768253274999996, 5.918488495050609, 2.6228865756298023]}, {"properties": {"coordination_no": 4, "forces": [0.0, -0.01902337, -0.0204822]}, "abc": [0.75, 0.54713717, 0.90041153], "occu": 1, "species": [{"occu": 1, "element": "Ti", "@class": "Element", "@module": "pymatgen.core.periodic_table"}], "label": "Ti", "xyz": [2.9304759825, 3.3707442025168395, 10.109297453062604]}, {"properties": {"coordination_no": 4, "forces": [0.0, 0.01902337, 0.0204822]}, "abc": [0.25, 0.45286283, 0.09958847], "occu": 1, "species": [{"occu": 1, "element": "Ti", "@class": "Element", "@module": "pymatgen.core.periodic_table"}], "label": "Ti", "xyz": [0.9768253274999997, 2.7899489240657314, 1.001260804555901]}, {"properties": {"coordination_no": 3, "forces": [0.0, -0.02750505, 0.00620802]}, "abc": [0.75, 0.03931451, 0.7450103], "occu": 1, "species": [{"occu": 1, "element": "Ti", "@class": "Element", "@module": "pymatgen.core.periodic_table"}], "label": "Ti", "xyz": [2.9304759825, 0.24220463153196176, 8.487671681988704]}, {"properties": {"coordination_no": 5, "forces": [0.0, -0.02232716, -0.00295316]}, "abc": [0.25, 0.53566362, 0.9356299], "occu": 1, "species": [{"occu": 1, "element": "O", "@class": "Element", "@module": "pymatgen.core.periodic_table"}], "label": "O", "xyz": [0.9768253274999997, 3.3000591818943383, 10.514500383150606]}, {"properties": {"coordination_no": 3, "forces": [0.0, -0.0049732, 0.02170618]}, "abc": [0.25, 0.04811383, 0.39248694], "occu": 1, "species": [{"occu": 1, "element": "O", "@class": "Element", "@module": "pymatgen.core.periodic_table"}], "label": "O", "xyz": [0.9768253275, 0.29641454177456233, 4.46332046996683]}, {"properties": {"coordination_no": 5, "forces": [0.0, 0.02232716, 0.00295316]}, "abc": [0.75, 0.46433638, 0.0643701], "occu": 1, "species": [{"occu": 1, "element": "O", "@class": "Element", "@module": "pymatgen.core.periodic_table"}], "label": "O", "xyz": [2.9304759825, 2.860633944688233, 0.5960578744679005]}, {"properties": {"coordination_no": 3, "forces": [0.0, 0.0049732, -0.02170618]}, "abc": [0.75, 0.95188617, 0.60751306], "occu": 1, "species": [{"occu": 1, "element": "O", "@class": "Element", "@module": "pymatgen.core.periodic_table"}], "label": "O", "xyz": [2.9304759824999995, 5.864278584808009, 6.647237787651677]}, {"properties": {"coordination_no": 4, "forces": [0.0, 0.01957116, -0.0346764]}, "abc": [0.25, 0.66199784, 0.21636145], "occu": 1, "species": [{"occu": 1, "element": "O", "@class": "Element", "@module": "pymatgen.core.periodic_table"}], "label": "O", "xyz": [0.9768253274999997, 4.078365542700508, 2.2711637907240347]}, {"properties": {"coordination_no": 4, "forces": [0.0, -0.06615997, -0.01080369]}, "abc": [0.75, 0.82893521, 0.85463116], "occu": 1, "species": [{"occu": 1, "element": "O", "@class": "Element", "@module": "pymatgen.core.periodic_table"}], "label": "O", "xyz": [2.9304759824999995, 5.106815450629281, 9.503082825211267]}, {"properties": {"coordination_no": 4, "forces": [0.0, -0.01957116, 0.0346764]}, "abc": [0.75, 0.33800216, 0.78363855], "occu": 1, "species": [{"occu": 1, "element": "O", "@class": "Element", "@module": "pymatgen.core.periodic_table"}], "label": "O", "xyz": [2.9304759825, 2.0823275838820625, 8.839394466894472]}, {"properties": {"coordination_no": 4, "forces": [0.0, 0.06615997, 0.01080369]}, "abc": [0.25, 0.17106479, 0.14536884], "occu": 1, "species": [{"occu": 1, "element": "O", "@class": "Element", "@module": "pymatgen.core.periodic_table"}], "label": "O", "xyz": [0.9768253274999998, 1.0538776759532908, 1.6074754324072396]}], "@class": "Structure", "@module": "pymatgen.core.structure"}, "@module": "pymatgen.entries.computed_entries", "data": {"formation_energy_per_atom": -2.9928922893822225, "elements": ["O", "Ti"], "band_gap": null, "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_TiO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.90730131\n_cell_length_b 6.16788896593\n_cell_length_c 11.4084080454\n_cell_angle_alpha 92.767912252\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_chemical_name_systematic 'Generated by pymatgen'\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiO2\n_chemical_formula_sum 'Ti4 O8'\n_cell_volume 274.619597109\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 Ti Ti1 1 0.250000 0.960685 0.254990 0 . 1\n Ti Ti2 1 0.750000 0.547137 0.900412 0 . 1\n Ti Ti3 1 0.250000 0.452863 0.099588 0 . 1\n Ti Ti4 1 0.750000 0.039315 0.745010 0 . 1\n O O5 1 0.250000 0.535664 0.935630 0 . 1\n O O6 1 0.250000 0.048114 0.392487 0 . 1\n O O7 1 0.750000 0.464336 0.064370 0 . 1\n O O8 1 0.750000 0.951886 0.607513 0 . 1\n O O9 1 0.250000 0.661998 0.216361 0 . 1\n O O10 1 0.750000 0.828935 0.854631 0 . 1\n O O11 1 0.750000 0.338002 0.783639 0 . 1\n O O12 1 0.250000 0.171065 0.145369 0 . 1\n \n", "e_above_hull": 0.527847954166667, "nelements": 2, "pretty_formula": "TiO2", "energy": -101.34620908, "is_hubbard": false, "nsites": 12, "unit_cell_formula": {"O": 8.0, "Ti": 4.0}, "volume": 274.6195971090142, "is_compatible": true, "hubbards": {}, "icsd_id": 657748, "spacegroup": {"symbol": "P2_1/m", "number": 11, "point_group": "2/m", "source": "spglib", "crystal_system": "monoclinic", "hall": "-P 2yb"}, "energy_per_atom": -8.445517423333333, "density": 1.9316116779787822}, "energy": -101.34620908, "@class": "ComputedStructureEntry"}]