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LobsterCompleteDos_spin.json
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LobsterCompleteDos_spin.json
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{"atom_dos": {"F": {"densities": {"-1": [0.0, 0.00641, 0.0, 0.77439, 0.0, 0.0015599999999999998], "1": [0.0, 0.0064, 0.0, 0.7744, 0.0, 0.0015599999999999998]}, "efermi": 0.0, "@module": "pymatgen.electronic_structure.dos", "energies": [-11.25, -7.5, -3.75, 0.0, 3.75, 7.5], "@class": "Dos"}, "K": {"densities": {"-1": [0.0, 0.7935699999999999, 0.0, 0.025599999999999998, 0.0, 0.02427], "1": [0.0, 0.79358, 0.0, 0.025589999999999998, 0.0, 0.02418]}, "efermi": 0.0, "@module": "pymatgen.electronic_structure.dos", "energies": [-11.25, -7.5, -3.75, 0.0, 3.75, 7.5], "@class": "Dos"}}, "spd_dos": {"s": {"densities": {"-1": [0.0, 0.00177, 0.0, 0.02055, 0.0, 0.02496], "1": [0.0, 0.00177, 0.0, 0.02054, 0.0, 0.02487]}, "efermi": 0.0, "@module": "pymatgen.electronic_structure.dos", "energies": [-11.25, -7.5, -3.75, 0.0, 3.75, 7.5], "@class": "Dos"}, "p": {"densities": {"-1": [0.0, 0.7982099999999999, 0.0, 0.7794400000000001, 0.0, 0.00087], "1": [0.0, 0.7982099999999999, 0.0, 0.7794500000000001, 0.0, 0.00087]}, "efermi": 0.0, "@module": "pymatgen.electronic_structure.dos", "energies": [-11.25, -7.5, -3.75, 0.0, 3.75, 7.5], "@class": "Dos"}}, "pdos": [{"2p_x": {"densities": {"-1": [0.0, 0.00161, 0.0, 0.25814, 0.0, 0.00029], "1": [0.0, 0.0016, 0.0, 0.25805, 0.0, 0.00029]}}, "2s": {"densities": {"-1": [0.0, 0.00159, 0.0, 0.00011, 0.0, 0.00069], "1": [0.0, 0.00159, 0.0, 0.00011, 0.0, 0.00069]}}, "2p_y": {"densities": {"-1": [0.0, 0.00161, 0.0, 0.25819, 0.0, 0.00029], "1": [0.0, 0.0016, 0.0, 0.25801, 0.0, 0.00029]}}, "2p_z": {"densities": {"-1": [0.0, 0.0016, 0.0, 0.25795, 0.0, 0.00029], "1": [0.0, 0.00161, 0.0, 0.25823, 0.0, 0.00029]}}}, {"3p_y": {"densities": {"-1": [0.0, 0.26446, 0.0, 0.00172, 0.0, 0.0], "1": [0.0, 0.26447, 0.0, 0.00172, 0.0, 0.0]}}, "3p_x": {"densities": {"-1": [0.0, 0.26446, 0.0, 0.00172, 0.0, 0.0], "1": [0.0, 0.26447, 0.0, 0.00172, 0.0, 0.0]}}, "3s": {"densities": {"-1": [0.0, 0.0, 0.0, 8e-05, 0.0, 7e-05], "1": [0.0, 0.0, 0.0, 8e-05, 0.0, 7e-05]}}, "3p_z": {"densities": {"-1": [0.0, 0.26447, 0.0, 0.00172, 0.0, 0.0], "1": [0.0, 0.26446, 0.0, 0.00172, 0.0, 0.0]}}, "4s": {"densities": {"-1": [0.0, 0.00018, 0.0, 0.02036, 0.0, 0.0242], "1": [0.0, 0.00018, 0.0, 0.02035, 0.0, 0.02411]}}}], "densities": {"-1": [0.0, 0.79999, 0.0, 0.79999, 0.0, 0.02586], "1": [0.0, 0.79999, 0.0, 0.79999, 0.0, 0.02577]}, "@module": "Lobster", "structure": {"lattice": {"gamma": 60.000005063553196, "beta": 60.000004421553925, "alpha": 60.000001557764826, "b": 3.8353361806106387, "c": 3.835336, "a": 3.835336512644621, "matrix": [[3.321499, 0.0, 1.917668], [1.107166, 3.131539, 1.917668], [0.0, 0.0, 3.835336]], "volume": 39.892877896074175}, "@module": "pymatgen.core.structure", "charge": null, "@class": "Structure", "sites": [{"xyz": [2.2143325000000003, 1.5657695, 3.835336], "species": [{"element": "F", "occu": 1}], "label": "F", "abc": [0.5, 0.5, 0.5]}, {"xyz": [0.0, 0.0, 0.0], "species": [{"element": "K", "occu": 1}], "label": "K", "abc": [0.0, 0.0, 0.0]}]}, "@class": "LobsterCompleteDos", "efermi": 0.0, "energies": [-11.25, -7.5, -3.75, 0.0, 3.75, 7.5]}